An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_455805173765_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_456023287007_000 | computation | Reference Data From Materials Project: {formula:Cs2AlP3O10,spaceGroup:P2_1/c,id:mp-542656} |
| RD_456069006905_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-31c,id:mp-755175} |
| RD_456181373571_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_457141897239_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_457385808921_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/m,id:mp-7048} |
| RD_457581282834_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_457675756217_000 | computation | Reference Data From Materials Project: {formula:Al13(CrSi)4,spaceGroup:F-43m,id:mp-505572} |
| RD_457955446122_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_458245012786_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_458427375835_000 | computation | Reference Data From Materials Project: {formula:Al2RuPt,spaceGroup:Fm-3m,id:mp-867125} |
| RD_458761117807_000 | computation | Reference Data From Materials Project: {formula:NaCaAlSi2O7,spaceGroup:P-42_1m,id:mp-686526} |
| RD_458901456545_000 | computation | Reference Data From Materials Project: {formula:Al2Co3(SiO4)3,spaceGroup:Ia-3d,id:mp-19552} |
| RD_459294368163_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_459471127187_000 | computation | Reference Data From Materials Project: {formula:NdAl3Ni2,spaceGroup:P6/mmm,id:mp-7186} |
| RD_460225844463_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_460340159711_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-697856} |
| RD_460432004311_000 | computation | Reference Data From Materials Project: {formula:KAlP2H4O9,spaceGroup:P2_1/c,id:mp-734394} |
| RD_460443922309_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3NO15,spaceGroup:P2,id:mp-677474} |
| RD_461020248300_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-34234} |
| RD_461749008790_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_462209908487_000 | computation | Reference Data From Materials Project: {formula:MgAlSi,spaceGroup:Pmnb,id:mp-4499} |
| RD_462686657545_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:Pnma,id:mp-769737} |
| RD_463135998748_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_463233612875_000 | computation | Reference Data From Materials Project: {formula:Mg3AlFe(SiO4)3,spaceGroup:P2_1,id:mp-699146} |
| RD_463378578980_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-27540} |
| RD_463758631971_000 | computation | Reference Data From Materials Project: {formula:AlGe2P(H3C)8,spaceGroup:P-1,id:mp-568107} |
| RD_463949232556_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-554883} |
| RD_464333880469_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_464369334185_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3AlAs4,spaceGroup:P6_3mc,id:mp-15572} |
| RD_464598974346_000 | computation | Reference Data From Materials Project: {formula:Ti2AlMo,spaceGroup:Fm-3m,id:mp-861627} |
| RD_464784402394_000 | computation | Reference Data From Materials Project: {formula:Mg13Al14,spaceGroup:Im-3m,id:mp-12766} |
| RD_464824463532_000 | computation | Reference Data From Materials Project: {formula:Er2MgAl,spaceGroup:Fm-3m,id:mp-861946} |
| RD_465309723878_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_465446712083_000 | computation | Reference Data From Materials Project: {formula:ThAl3,spaceGroup:P6_3/mmc,id:mp-1306} |
| RD_465602842476_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-554018} |
| RD_465891925627_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_466331033443_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_466404946922_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-619456} |
| RD_466722802060_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_466848052274_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:P2_1/c,id:mp-570505} |
| RD_467471323157_000 | computation | Reference Data From Materials Project: {formula:La3Al5O12,spaceGroup:Ia-3d,id:mp-780432} |
| RD_467499983997_000 | computation | Reference Data From Materials Project: {formula:NbAlFe2,spaceGroup:Fm-3m,id:mp-865280} |
| RD_467957262790_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cmmm,id:mp-603719} |
| RD_468011901767_000 | computation | Reference Data From Materials Project: {formula:YbBaAl2Si2N5O2,spaceGroup:P1,id:mp-684785} |
| RD_468424849037_000 | computation | Reference Data From Materials Project: {formula:Zr3Al,spaceGroup:Pm-3m,id:mp-1471} |
| RD_468936376529_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_469367431151_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:P-3c1,id:mp-559996} |
| RD_469384190681_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_1/c,id:mp-601881} |
| RD_469752122129_000 | computation | Reference Data From Materials Project: {formula:PmAlAg2,spaceGroup:Fm-3m,id:mp-862837} |
| RD_470065554910_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_470519122415_000 | computation | Reference Data From Materials Project: {formula:AlH10SO9F,spaceGroup:Pcab,id:mp-730446} |
| RD_470857044913_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_471019566790_000 | computation | Reference Data From Materials Project: {formula:ZrAl5Ni2,spaceGroup:I4/mmm,id:mp-30183} |
| RD_471861120866_000 | computation | Reference Data From Materials Project: {formula:AlAs(H2O3)2,spaceGroup:Pbca,id:mp-542678} |
| RD_472365586971_000 | computation | Reference Data From Materials Project: {formula:Mg2Al4Si5O18,spaceGroup:P1,id:mp-684265} |
| RD_472481495877_000 | computation | Reference Data From Materials Project: {formula:BaAlSi5N7O2,spaceGroup:Pc,id:mp-706268} |
| RD_472658085889_000 | computation | Reference Data From Materials Project: {formula:Mn2AlW,spaceGroup:Fm-3m,id:mp-864990} |
| RD_473337057776_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_473449454790_000 | computation | Reference Data From Materials Project: {formula:BeAlIr2,spaceGroup:Fm-3m,id:mp-865966} |
| RD_473467572359_000 | computation | Reference Data From Materials Project: {formula:CaAl4Si2(HO6)2,spaceGroup:Cc,id:mp-24469} |
| RD_473610006598_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:Pm-3m,id:mp-567589} |
| RD_473682473928_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C222_1,id:mp-4051} |
| RD_473881520111_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_473973300539_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:Pmnb,id:mp-12441} |
| RD_474044658455_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:I4/mmm,id:mp-23697} |
| RD_474279414641_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_475654769634_000 | computation | Reference Data From Materials Project: {formula:UAl3,spaceGroup:Pm-3m,id:mp-1723} |
| RD_475963503296_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_476186506188_000 | computation | Reference Data From Materials Project: {formula:Na3AlAs2,spaceGroup:Imcb,id:mp-8543} |
| RD_476375798461_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiN,spaceGroup:Fd-3m,id:mp-542028} |
| RD_476650713938_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_477013238636_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6008} |
| RD_477207614440_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:Fd-3m,id:mp-3807} |
| RD_477211240120_000 | computation | Reference Data From Materials Project: {formula:La3AlN,spaceGroup:Pm-3m,id:mp-4505} |
| RD_477419429791_000 | computation | AlN in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_477952025403_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_478011615951_000 | computation | Reference Data From Materials Project: {formula:NpAl2,spaceGroup:Fd-3m,id:mp-20660} |
| RD_478102311316_000 | computation | Reference Data From Materials Project: {formula:CeAl8O16,spaceGroup:Pmm2,id:mp-676933} |
| RD_478389990740_000 | computation | Reference Data From Materials Project: {formula:Mg(AlH4)2,spaceGroup:P-3m1,id:mp-23709} |
| RD_478687855021_000 | computation | Reference Data From Materials Project: {formula:Dy3(AlNi3)2,spaceGroup:Im-3m,id:mp-16807} |
| RD_479095005407_000 | computation | Reference Data From Materials Project: {formula:MgAlIr2,spaceGroup:Fm-3m,id:mp-865921} |
| RD_479337209382_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:I-43m,id:mp-19145} |
| RD_479904234290_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_480112030222_000 | computation | Reference Data From Materials Project: {formula:Sc2AlTc,spaceGroup:Fm-3m,id:mp-862543} |
| RD_480139330684_000 | computation | Reference Data From Materials Project: {formula:Al2Si2Pb2O9,spaceGroup:Pcnb,id:mp-561246} |
| RD_480630222829_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10ClO8,spaceGroup:C2/c,id:mp-695927} |
| RD_480844939159_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-768417} |
| RD_480846021682_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:P-1,id:mp-770979} |
| RD_480852479619_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_480877277289_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pb2_1m,id:mp-674463} |
| RD_481392887424_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Co,spaceGroup:P-62m,id:mp-12760} |
| RD_481665826343_000 | computation | Reference Data From Materials Project: {formula:Sr4NbAlO8,spaceGroup:P2_1/c,id:mp-558114} |
| RD_481855599865_000 | computation | Reference Data From Materials Project: {formula:LiAl5O8,spaceGroup:P4_332,id:mp-530399} |
| RD_481965503756_000 | computation | Reference Data From Materials Project: {formula:Rb6AlSb3,spaceGroup:P2_1/m,id:mp-9698} |
| RD_482075656764_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:P2_1/m,id:mp-625055} |
| RD_482467621728_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_482537369741_000 | computation | Reference Data From Materials Project: {formula:MnAlRu2,spaceGroup:Fm-3m,id:mp-864980} |
| RD_482660787315_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:P-1,id:mp-769738} |
| RD_482853107084_000 | computation | Reference Data From Materials Project: {formula:ScAlAg2,spaceGroup:Fm-3m,id:mp-31169} |
| RD_483041188515_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4/m,id:mp-558775} |
| RD_483446601156_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P2_13,id:mp-8351} |
| RD_483476014297_000 | computation | Reference Data From Materials Project: {formula:TiAl2,spaceGroup:I4_1/amd,id:mp-567705} |
| RD_483717745736_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_483728419417_000 | computation | Reference Data From Materials Project: {formula:SrNd3AlCuO8,spaceGroup:P1,id:mp-674897} |
| RD_483895015245_000 | computation | Reference Data From Materials Project: {formula:Mg5Al34O56,spaceGroup:Cm,id:mp-530754} |
| RD_483906598061_000 | computation | AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e (Ga2Hf). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_484086411244_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5I12,spaceGroup:Pcmn,id:mp-645326} |
| RD_484549203517_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_484988836022_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/m,id:mp-754812} |
| RD_485268414777_000 | computation | Reference Data From Materials Project: {formula:Mg13Al14,spaceGroup:Im-3m,id:mp-12766} |
| RD_485504806187_000 | computation | Reference Data From Materials Project: {formula:LiMg10AlH24,spaceGroup:P2,id:mp-571132} |
| RD_485544125642_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_485573897580_000 | computation | Reference Data From Materials Project: {formula:K3AlSe3,spaceGroup:P2_1/c,id:mp-18217} |
| RD_485770521207_000 | computation | Reference Data From Materials Project: {formula:AlTl(MoO4)2,spaceGroup:P-3m1,id:mp-18733} |
| RD_485852668739_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_486085446774_000 | computation | Reference Data From Materials Project: {formula:K2Al2B2O7,spaceGroup:P321,id:mp-560217} |
| RD_486242650430_000 | computation | Reference Data From Materials Project: {formula:CeAl3,spaceGroup:P6_3/mmc,id:mp-567305} |
| RD_486322051825_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_486625677126_000 | computation | Reference Data From Materials Project: {formula:BaMg2Al6(Si3O10)3,spaceGroup:P1,id:mp-694056} |
| RD_486655114002_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_486675273485_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_486794740788_000 | computation | Reference Data From Materials Project: {formula:LaAlSi2,spaceGroup:P-3m1,id:mp-5330} |
| RD_486814001582_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pbca,id:mp-776490} |
| RD_487108917702_000 | computation | Reference Data From Materials Project: {formula:K4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23149} |
| RD_487170460347_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P3m1,id:mp-684676} |
| RD_487467730766_000 | computation | Reference Data From Materials Project: {formula:MgAlH4O2F5,spaceGroup:Ibmm,id:mp-24142} |
| RD_487950980826_000 | computation | Reference Data From Materials Project: {formula:La13Al12Si18(N13O5)3,spaceGroup:R3m,id:mp-695367} |
| RD_487995336334_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_488343942134_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_488404708778_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cmcm,id:mp-556870} |
| RD_488590903171_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_488721332094_000 | computation | Reference Data From Materials Project: {formula:Er(Al10Cr)2,spaceGroup:Fd-3m,id:mp-680636} |
| RD_489221424370_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_489427249721_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_489536379568_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO3,spaceGroup:P-1,id:mp-770158} |
| RD_489566284208_000 | computation | Reference Data From Materials Project: {formula:Na4Al3(SiO4)3,spaceGroup:P-43n,id:mp-542090} |
| RD_489568322544_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:Fm-3m,id:mp-1330} |
| RD_489608160130_000 | computation | Reference Data From Materials Project: {formula:ErAl4Ni,spaceGroup:Ccmm,id:mp-31183} |
| RD_489673024052_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:P6_3/mmc,id:mp-754184} |
| RD_489784592719_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Al, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-134) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_490240818167_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:Pmnb,id:mp-572702} |
| RD_490265512288_000 | computation | Reference Data From Materials Project: {formula:NbAlCl8,spaceGroup:Ccmm,id:mp-28358} |
| RD_490510559019_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(GeO4)4,spaceGroup:P2_1,id:mp-573281} |
| RD_490563024359_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_491050694575_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:P6_3/mmc,id:mp-754184} |
| RD_491269145725_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2Ge3,spaceGroup:Pmnb,id:mp-27997} |
| RD_491559079661_000 | computation | Reference Data From Materials Project: {formula:Li2NdAl,spaceGroup:Fm-3m,id:mp-866178} |
| RD_491757209316_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_491869660310_000 | computation | Reference Data From Materials Project: {formula:Na5AlP2(O4F)2,spaceGroup:P-3,id:mp-555488} |
| RD_492503890780_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_492543506936_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:P6_3/mmc,id:mp-755358} |
| RD_492606685938_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSi)2,spaceGroup:P-3m1,id:mp-7704} |
| RD_493189493740_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:P2_1/c,id:mp-24034} |
| RD_493279986733_000 | computation | Reference Data From Materials Project: {formula:NaAlSe2,spaceGroup:C2/c,id:mp-17060} |
| RD_493493199585_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_493504311969_000 | computation | Reference Data From Materials Project: {formula:Y4Al23Ni6,spaceGroup:C2/m,id:mp-4847} |
| RD_493697372125_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_493875080913_000 | computation | Reference Data From Materials Project: {formula:La(AlGe)2,spaceGroup:P-3m1,id:mp-10580} |
| RD_493889214508_000 | computation | Reference Data From Materials Project: {formula:Na2Sr7Al6F34,spaceGroup:C2/m,id:mp-555865} |
| RD_494445634157_000 | computation | Reference Data From Materials Project: {formula:AlSCl7,spaceGroup:Pc,id:mp-555805} |
| RD_494762542749_000 | computation | Reference Data From Materials Project: {formula:Al5CuSe8,spaceGroup:F-43m,id:mp-37405} |
| RD_495273947949_000 | computation | Reference Data From Materials Project: {formula:AlH2PbO2F3,spaceGroup:P-1,id:mp-643387} |
| RD_495973921487_000 | computation | Reference Data From Materials Project: {formula:NbAl3,spaceGroup:I4/mmm,id:mp-1842} |
| RD_496234821363_000 | computation | Reference Data From Materials Project: {formula:Y4Al2O9,spaceGroup:P2_1/c,id:mp-560927} |
| RD_497294887866_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_497375026678_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_498268370132_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:Pm-3m,id:mp-758371} |
| RD_498522227805_000 | computation | Reference Data From Materials Project: {formula:LaAl2Si5N9O,spaceGroup:Pc,id:mp-677482} |
| RD_499143412538_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiO,spaceGroup:Fd-3m,id:mp-628842} |
| RD_499236823795_000 | computation | Reference Data From Materials Project: {formula:Al2W,spaceGroup:P6_422,id:mp-12524} |
| RD_499613850689_000 | computation | Reference Data From Materials Project: {formula:Sr5(AlSb3)2,spaceGroup:Pmnb,id:mp-28392} |
| RD_499763813208_000 | computation | Reference Data From Materials Project: {formula:RbAlSiO4,spaceGroup:P2_1nb,id:mp-6434} |
| RD_500012964068_000 | computation | Reference Data From Materials Project: {formula:K3AlB8O15,spaceGroup:P2_1/c,id:mp-561447} |
| RD_500523952644_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_500633973649_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-8355} |
| RD_500867912974_000 | computation | Reference Data From Materials Project: {formula:Gd(AlSi)2,spaceGroup:P-3m1,id:mp-8651} |
| RD_501089789395_000 | computation | Reference Data From Materials Project: {formula:Al17(NO7)3,spaceGroup:P1,id:mp-675472} |
| RD_501179632050_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_501348838054_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_501626225304_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:C2,id:mp-705484} |
| RD_501724740080_000 | computation | AlCo in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_502025936469_000 | computation | Reference Data From Materials Project: {formula:Hf3(Al2C3)2,spaceGroup:R-3m,id:mp-567970} |
| RD_502445101496_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_502563904805_000 | computation | Reference Data From Materials Project: {formula:Hf3Al2,spaceGroup:P4_2/mnm,id:mp-8462} |
| RD_503056910407_000 | computation | Reference Data From Materials Project: {formula:SrLa4TiAl4O15,spaceGroup:Pmmb,id:mp-39226} |
| RD_503069547878_000 | computation | Reference Data From Materials Project: {formula:ZrAl2,spaceGroup:P6_3/mmc,id:mp-2772} |
| RD_503285788347_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:I-4,id:mp-3159} |
| RD_503863286559_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:Ccmm,id:mp-756850} |
| RD_503958697358_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_506262718239_000 | computation | Reference Data From Materials Project: {formula:MgAlAg2,spaceGroup:Fm-3m,id:mp-865919} |
| RD_507063404231_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_507256826866_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_507308683056_000 | computation | Reference Data From Materials Project: {formula:Ti(AlCl4)2,spaceGroup:C2/c,id:mp-574112} |
| RD_507942961875_000 | computation | Reference Data From Materials Project: {formula:KNa6Al7Si9O32,spaceGroup:P1,id:mp-695648} |
| RD_508279123792_000 | computation | Reference Data From Materials Project: {formula:Al2(SeO4)3,spaceGroup:R-3,id:mp-756970} |
| RD_508325217540_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_508376234725_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4656} |
| RD_508424810019_000 | computation | Reference Data From Materials Project: {formula:Tm2AlOs,spaceGroup:Fm-3m,id:mp-865283} |
| RD_508447799717_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_508681013585_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Cmcm,id:mp-733653} |
| RD_508697698517_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Cu)4,spaceGroup:I4/mmm,id:mp-11029} |
| RD_508913918204_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-705581} |
| RD_509289846511_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_509540120728_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-698649} |
| RD_509820190669_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_509932298793_000 | computation | Reference Data From Materials Project: {formula:LiAl(H2N)4,spaceGroup:P2_1/c,id:mp-695962} |
| RD_510465021667_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:Fm-3m,id:mp-9839} |
| RD_510971624666_000 | computation | Reference Data From Materials Project: {formula:Al2IrRh,spaceGroup:Fm-3m,id:mp-862694} |
| RD_511096910607_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_511198596622_000 | computation | Reference Data From Materials Project: {formula:Th8Al4H11,spaceGroup:P-42m,id:mp-707703} |
| RD_511298429441_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_511602099456_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_511718056135_000 | computation | Reference Data From Materials Project: {formula:Ca6Ti5AlSi6O29F,spaceGroup:P1,id:mp-693358} |
| RD_511861998318_000 | computation | Reference Data From Materials Project: {formula:AlTl(MoO4)2,spaceGroup:P-3m1,id:mp-18733} |
| RD_512147503799_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770240} |
| RD_512495866621_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:R3m,id:mp-759230} |
| RD_512963886000_000 | computation | Reference Data From Materials Project: {formula:Np(Al2Fe)4,spaceGroup:I4/mmm,id:mp-22385} |
| RD_513276990708_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_513787159012_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:Pna2_1,id:mp-697020} |
| RD_514618047497_000 | computation | Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722} |
| RD_514992621385_000 | computation | Reference Data From Materials Project: {formula:K2NaAlF6,spaceGroup:Fm-3m,id:mp-6586} |
| RD_515055552593_000 | computation | Reference Data From Materials Project: {formula:Pr3Al,spaceGroup:Pm-3m,id:mp-2093} |
| RD_515947603363_000 | computation | Reference Data From Materials Project: {formula:La3Al11,spaceGroup:Immm,id:mp-16505} |
| RD_516083778348_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:R-3m,id:mp-770341} |
| RD_516407441518_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pn2b,id:mp-555438} |
| RD_516633823545_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pmnb,id:mp-556863} |
| RD_516781668804_000 | computation | Reference Data From Materials Project: {formula:Sm3AlN,spaceGroup:Pm-3m,id:mp-10674} |
| RD_516864171046_000 | computation | Reference Data From Materials Project: {formula:Li3AlFeO5,spaceGroup:P2_1nb,id:mp-770691} |
| RD_516899543445_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_221,id:mp-3955} |
| RD_517763867937_000 | computation | Reference Data From Materials Project: {formula:GdAl3(BO3)4,spaceGroup:R32,id:mp-15359} |
| RD_517813194437_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_517983430831_000 | computation | Reference Data From Materials Project: {formula:Na7AlSn11(PO4)18,spaceGroup:P1,id:mp-686729} |
| RD_518341072756_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_518477853204_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_518819354885_000 | computation | Reference Data From Materials Project: {formula:Ca3Al4ZnO10,spaceGroup:Pc2_1b,id:mp-557955} |
| RD_518861723991_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_519114259682_000 | computation | Reference Data From Materials Project: {formula:NaAlSi3O8,spaceGroup:P-1,id:mp-721988} |
| RD_519412593568_000 | computation | AlCr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_519484415326_000 | computation | Reference Data From Materials Project: {formula:CaAl9Ni,spaceGroup:P6_3/mmc,id:mp-3479} |
| RD_519645055959_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_519649518205_000 | computation | Reference Data From Materials Project: {formula:Ca3Al7Ag2,spaceGroup:R-3m,id:mp-11430} |
| RD_519772167285_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cm,id:mp-558088} |
| RD_519879494809_000 | computation | Reference Data From Materials Project: {formula:BaAl2(GeO4)2,spaceGroup:C2/c,id:mp-556178} |
| RD_519886470816_000 | computation | Reference Data From Materials Project: {formula:La10Al5Br4,spaceGroup:I4/mcm,id:mp-569477} |
| RD_520123826971_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb2O7,spaceGroup:P-3m1,id:mp-554959} |
| RD_521545226779_000 | computation | Reference Data From Materials Project: {formula:Eu4Al2O9,spaceGroup:P2_1/c,id:mp-582606} |
| RD_521874908156_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_521918690821_000 | computation | Reference Data From Materials Project: {formula:AlH3NCl3,spaceGroup:Pbca,id:mp-759356} |
| RD_522144462032_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:C2/m,id:mp-690617} |
| RD_522158880507_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762489} |
| RD_522533634022_000 | computation | Reference Data From Materials Project: {formula:NaAlAsO4F,spaceGroup:C2/c,id:mp-14395} |
| RD_522623542005_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pca2_1,id:mp-772436} |
| RD_522677540668_000 | computation | Reference Data From Materials Project: {formula:Ba3Al5,spaceGroup:P6_3/mmc,id:mp-261} |
| RD_522776671838_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_522867919737_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_522892932240_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_523169609010_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2O6,spaceGroup:Pa3,id:mp-3393} |
| RD_523389796525_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_523703157656_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:Pm-3m,id:mp-2413} |
| RD_524143625166_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-625739} |
| RD_524742698737_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:Fd-3m,id:mp-9993} |
| RD_524897788878_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_525057611829_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_525117787504_000 | computation | Reference Data From Materials Project: {formula:NbAlPt,spaceGroup:F-43m,id:mp-961680} |
| RD_525256777855_000 | computation | Reference Data From Materials Project: {formula:Ba2NdAlO5,spaceGroup:P2_1,id:mp-555284} |
| RD_525788793692_000 | computation | Reference Data From Materials Project: {formula:Na2Al2B2O7,spaceGroup:P-31c,id:mp-554041} |
| RD_525835505338_000 | computation | Reference Data From Materials Project: {formula:Sr2Al3Si3HO13,spaceGroup:Pmcn,id:mp-24802} |
| RD_526024276022_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_526221701665_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6WO16,spaceGroup:I-43m,id:mp-19259} |
| RD_526769979941_000 | computation | Reference Data From Materials Project: {formula:AlFe2Ni,spaceGroup:Fm-3m,id:mp-31186} |
| RD_526828188056_000 | computation | Reference Data From Materials Project: {formula:Ca5Al2(SiN4)2,spaceGroup:Pbcn,id:mp-866314} |
| RD_526853422753_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_526916764896_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P-3m1,id:mp-556996} |
| RD_527110399466_000 | computation | Reference Data From Materials Project: {formula:RbAlAs2O7,spaceGroup:P-1,id:mp-556630} |
| RD_527266012182_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_527903337367_000 | computation | Reference Data From Materials Project: {formula:Gd(AlGe)2,spaceGroup:P-3m1,id:mp-754689} |
| RD_528095811659_000 | computation | Reference Data From Materials Project: {formula:Na7Al12Si12H6ClO48,spaceGroup:P1,id:mp-695601} |
| RD_528344954588_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_528678312395_000 | computation | Reference Data From Materials Project: {formula:AlZnIr2,spaceGroup:Fm-3m,id:mp-862705} |
| RD_528731987215_000 | computation | Reference Data From Materials Project: {formula:Ba4Al5,spaceGroup:P6_3/mmc,id:mp-2631} |
| RD_528866814745_000 | computation | Reference Data From Materials Project: {formula:YAl3(BO3)4,spaceGroup:R32,id:mp-6062} |
| RD_528947987219_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_528978490369_000 | computation | Reference Data From Materials Project: {formula:Y3Al5O12,spaceGroup:Ia-3d,id:mp-3050} |
| RD_529273933658_000 | computation | Reference Data From Materials Project: {formula:Pr5Al2Ru3,spaceGroup:I2_13,id:mp-861986} |
| RD_529565307820_000 | computation | Reference Data From Materials Project: {formula:Nb3Al,spaceGroup:Pm-3n,id:mp-796} |
| RD_529569237454_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb35Al2O70,spaceGroup:P-3,id:mp-560765} |
| RD_529586916102_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_529929987729_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_530062209539_000 | computation | Reference Data From Materials Project: {formula:U2AlCu3,spaceGroup:P6_3/mmc,id:mp-7775} |
| RD_530213369439_000 | computation | Reference Data From Materials Project: {formula:SmAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21567} |
| RD_530292850093_000 | computation | Reference Data From Materials Project: {formula:Nd2Al,spaceGroup:Fd-3m,id:mp-568171} |
| RD_530676033121_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_531160923811_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_531184416388_000 | computation | Reference Data From Materials Project: {formula:BaAl2(SiO4)2,spaceGroup:P2_1/c,id:mp-6091} |
| RD_531399948914_000 | computation | Reference Data From Materials Project: {formula:Np3Al,spaceGroup:Pm-3m,id:mp-31434} |
| RD_531686173538_000 | computation | Reference Data From Materials Project: {formula:Al2Pb3F12,spaceGroup:P2_1/c,id:mp-14941} |
| RD_531990227672_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(HO)12,spaceGroup:Ia-3d,id:mp-24126} |
| RD_532020404124_000 | computation | Reference Data From Materials Project: {formula:Y2Al9Si27(N15O)3,spaceGroup:P1,id:mp-695215} |
| RD_532172001287_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_532482528849_000 | computation | Reference Data From Materials Project: {formula:CsBe4Al4(B3O7)4,spaceGroup:P-43m,id:mp-540725} |
| RD_533113390158_000 | computation | Reference Data From Materials Project: {formula:MnAlAu2,spaceGroup:Fm-3m,id:mp-5491} |
| RD_533190906037_000 | computation | Reference Data From Materials Project: {formula:Na3AlP2H2O9,spaceGroup:C2/m,id:mp-707530} |
| RD_533226428589_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_533338040773_000 | computation | Reference Data From Materials Project: {formula:HfAl,spaceGroup:Ccmm,id:mp-249} |
| RD_533950033915_000 | computation | Reference Data From Materials Project: {formula:Ba7Sc6Al2O19,spaceGroup:P6_3/mmc,id:mp-559325} |
| RD_534208992258_000 | computation | Reference Data From Materials Project: {formula:Y(Al5Fe)2,spaceGroup:Ccmm,id:mp-16744} |
| RD_534543382847_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_534580939679_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_535256147674_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_3,id:mp-5492} |
| RD_535422213646_000 | computation | Reference Data From Materials Project: {formula:AlAgTe2,spaceGroup:I-42d,id:mp-14092} |
| RD_535511300565_000 | computation | Reference Data From Materials Project: {formula:KCaAl2F9,spaceGroup:C222_1,id:mp-557743} |
| RD_536272909996_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_536401243020_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-1,id:mp-680424} |
| RD_536781290954_000 | computation | Reference Data From Materials Project: {formula:Na8BeAl4Si7(BrO12)2,spaceGroup:P-4,id:mp-43188} |
| RD_537276594232_000 | computation | Reference Data From Materials Project: {formula:Yb5(AlSb3)2,spaceGroup:Pmcb,id:mp-568468} |
| RD_537295548598_000 | computation | Reference Data From Materials Project: {formula:AlInI4,spaceGroup:P2_1/m,id:mp-571260} |
| RD_537336789679_000 | computation | Reference Data From Materials Project: {formula:AlC3(NCl2)3,spaceGroup:P-1,id:mp-607454} |
| RD_537819512163_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_538037357546_000 | computation | Reference Data From Materials Project: {formula:Pu3Al,spaceGroup:P4/mmm,id:mp-20130} |
| RD_538167543362_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_538356598309_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P1,id:mp-696871} |
| RD_538379197439_000 | computation | Reference Data From Materials Project: {formula:Mg23Al30,spaceGroup:R-3,id:mp-17659} |
| RD_538831257145_000 | computation | Reference Data From Materials Project: {formula:Na4Al3(SiO4)3,spaceGroup:P-43n,id:mp-542090} |
| RD_539557634690_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni2,spaceGroup:P6/mmm,id:mp-5063} |
| RD_539679173054_000 | computation | Reference Data From Materials Project: {formula:Ca2AlF7,spaceGroup:Pmnb,id:mp-29221} |
| RD_539921640896_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_539976094380_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_540004210816_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3NO13,spaceGroup:Pm,id:mp-676449} |
| RD_540056228146_000 | computation | Reference Data From Materials Project: {formula:Al2O,spaceGroup:Fm-3m,id:mp-8022} |
| RD_540591812637_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_541162543747_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_541709937780_000 | computation | Reference Data From Materials Project: {formula:Ca3AlCd17,spaceGroup:R3,id:mp-680394} |
| RD_541730791987_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-41734} |
| RD_541782600683_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_541855181852_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_542618405793_000 | computation | Reference Data From Materials Project: {formula:BeAlH5,spaceGroup:P2_1,id:mp-23719} |
| RD_542655637846_000 | computation | Reference Data From Materials Project: {formula:Al5W,spaceGroup:P6_322,id:mp-30337} |
| RD_542688055629_000 | computation | Reference Data From Materials Project: {formula:La(AlZn)2,spaceGroup:I4/mmm,id:mp-569713} |
| RD_542722860517_000 | computation | Reference Data From Materials Project: {formula:CeAl7Au3,spaceGroup:R-3c,id:mp-11031} |
| RD_542905550837_000 | computation | Reference Data From Materials Project: {formula:TmAlCu,spaceGroup:P-62m,id:mp-865402} |
| RD_543051588475_000 | computation | Reference Data From Materials Project: {formula:PaAl3,spaceGroup:P6_3/mmc,id:mp-862844} |
| RD_543072792966_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_543789625571_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_544085141278_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_544165955964_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_544234443214_000 | computation | Reference Data From Materials Project: {formula:Al4CO,spaceGroup:P1,id:mp-676414} |
| RD_544322749446_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pbnm,id:mp-756686} |
| RD_544384962168_000 | computation | Reference Data From Materials Project: {formula:AlInS3,spaceGroup:P6_1,id:mp-504482} |
| RD_544472313890_000 | computation | Reference Data From Materials Project: {formula:La(AlGa)2,spaceGroup:I4/mmm,id:mp-569696} |
| RD_545073234357_000 | computation | Reference Data From Materials Project: {formula:AcAl3,spaceGroup:P6_3/mmc,id:mp-862617} |
| RD_545114970388_000 | computation | Reference Data From Materials Project: {formula:Ca2TiAlSi2O9F,spaceGroup:P-1,id:mp-695698} |
| RD_545721239434_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3/mmc,id:mp-13178} |
| RD_545825090970_000 | computation | Reference Data From Materials Project: {formula:Lu(AlGe)2,spaceGroup:P-3m1,id:mp-7158} |
| RD_546051953810_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_546220147236_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_546445941702_000 | computation | Reference Data From Materials Project: {formula:Al2Cu,spaceGroup:P4/mmm,id:mp-12794} |
| RD_546555831967_000 | computation | Reference Data From Materials Project: {formula:KCa5Mg5Al(SiO3)12,spaceGroup:C2,id:mp-534793} |
| RD_546717180193_000 | computation | Reference Data From Materials Project: {formula:NaAl6Fe3Si6B3H3O30F,spaceGroup:R3m,id:mp-863289} |
| RD_546811826470_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_546814344802_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:Fd-3m,id:mp-472} |
| RD_546950970715_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_547149255806_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:P6_3/mmc,id:mp-12553} |
| RD_547347084062_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-677670} |
| RD_547570879087_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Al, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-134) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_547899644965_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_548837921842_000 | computation | Reference Data From Materials Project: {formula:Mg(AlCl4)2,spaceGroup:C2/c,id:mp-542463} |
| RD_548935749893_000 | computation | Reference Data From Materials Project: {formula:AlPH8(CCl2)2,spaceGroup:P2_1/c,id:mp-569751} |
| RD_548997416037_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-696529} |
| RD_549077899607_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_549106728004_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:P6_3/mcm,id:mp-2044} |
| RD_549565617491_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705593} |
| RD_549718849583_000 | computation | Reference Data From Materials Project: {formula:La3AlVS7,spaceGroup:P6_3,id:mp-867967} |
| RD_549958345115_000 | computation | Reference Data From Materials Project: {formula:CeAl3Ni2,spaceGroup:P6/mmm,id:mp-20338} |
| RD_550155278341_000 | computation | Reference Data From Materials Project: {formula:RbAl11O17,spaceGroup:P6_3/mmc,id:mp-766387} |
| RD_550270024526_000 | computation | Reference Data From Materials Project: {formula:GdAlPd,spaceGroup:P-62m,id:mp-20058} |
| RD_550513088222_000 | computation | Reference Data From Materials Project: {formula:AlH15(NF)6,spaceGroup:P2_12_12_1,id:mp-541900} |
| RD_550529094316_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_550702008901_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_551133439342_000 | computation | Reference Data From Materials Project: {formula:U3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-568842} |
| RD_551135519251_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P2_1cn,id:mp-559689} |
| RD_551321371585_000 | computation | Reference Data From Materials Project: {formula:PaMn2Al,spaceGroup:Fm-3m,id:mp-861991} |
| RD_551391411624_000 | computation | Reference Data From Materials Project: {formula:Mn4Al19,spaceGroup:Pm3,id:mp-30526} |
| RD_551966989583_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626073} |
| RD_552088454786_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_552607214973_000 | computation | Reference Data From Materials Project: {formula:CsAlBr4,spaceGroup:Pmcn,id:mp-29103} |
| RD_552912727001_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H5C2NO10,spaceGroup:Cc,id:mp-723020} |
| RD_552943768247_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-559737} |
| RD_552965936961_000 | computation | Reference Data From Materials Project: {formula:Sm2MgAl,spaceGroup:Fm-3m,id:mp-867894} |
| RD_553077950664_000 | computation | Reference Data From Materials Project: {formula:TbAlNi,spaceGroup:P-62m,id:mp-11538} |
| RD_553227347613_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_553521440711_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:R-3m,id:mp-8001} |
| RD_553772081951_000 | computation | Reference Data From Materials Project: {formula:CaTaAlO5,spaceGroup:P2_1/c,id:mp-561473} |
| RD_553875896662_000 | computation | Reference Data From Materials Project: {formula:CaAl9Ni,spaceGroup:P6_3/mmc,id:mp-3479} |
| RD_554325615422_000 | computation | Reference Data From Materials Project: {formula:Al11InO17,spaceGroup:P6_3/mmc,id:mp-766248} |
| RD_554671527484_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_554688683117_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P2_1/c,id:mp-770686} |
| RD_554829182927_000 | computation | Reference Data From Materials Project: {formula:AlTlSe2,spaceGroup:I4/mcm,id:mp-9579} |
| RD_554984607916_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:P3_121,id:mp-5189} |
| RD_555110809726_000 | computation | Reference Data From Materials Project: {formula:AlTlBr4,spaceGroup:P2/c,id:mp-567878} |
| RD_555886072786_000 | computation | Reference Data From Materials Project: {formula:Na5Al3H14,spaceGroup:P4/mnc,id:mp-24822} |
| RD_556010960524_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_12_12_1,id:mp-583071} |
| RD_556473703701_000 | computation | AlCu 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_556866168973_000 | computation | Reference Data From Materials Project: {formula:Na8BeAl4Si7(ClO12)2,spaceGroup:P-4,id:mp-42583} |
| RD_556927714091_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2nn,id:mp-557362} |
| RD_557114652292_000 | computation | Reference Data From Materials Project: {formula:La8Al4I7,spaceGroup:P-1,id:mp-646295} |
| RD_557235240387_000 | computation | Reference Data From Materials Project: {formula:KBa7Al15Si17O64,spaceGroup:P1,id:mp-706815} |
| RD_557336952676_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_558264695704_000 | computation | Reference Data From Materials Project: {formula:Dy2Al6Si4Au,spaceGroup:R-3m,id:mp-11631} |
| RD_558499557883_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-771703} |
| RD_558664271177_000 | computation | Reference Data From Materials Project: {formula:ZrAlAu2,spaceGroup:Fm-3m,id:mp-864878} |
| RD_559138928405_000 | computation | Reference Data From Materials Project: {formula:Al3Ni,spaceGroup:Pbnm,id:mp-622209} |
| RD_559267536726_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_559337737337_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_559667254336_000 | computation | Reference Data From Materials Project: {formula:AlVRu2,spaceGroup:Fm-3m,id:mp-866001} |
| RD_559687577093_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2In2IrClO13,spaceGroup:P6_3/mmc,id:mp-559534} |
| RD_559745702237_000 | computation | AlU in AFLOW crystal prototype A2B_hP24_194_fgh_ef (MgNi2 Hexagonal 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_559752545072_000 | computation | Reference Data From Materials Project: {formula:AlSeS2N2Cl5,spaceGroup:P2_1/c,id:mp-556831} |
| RD_560303269359_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni,spaceGroup:Pmnb,id:mp-4054} |
| RD_560669238967_000 | computation | Reference Data From Materials Project: {formula:HfAlRh2,spaceGroup:Fm-3m,id:mp-864671} |
| RD_560934690400_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pm-3m,id:mp-5323} |
| RD_561517791496_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Fe,spaceGroup:P-62m,id:mp-11038} |
| RD_561761468529_000 | computation | Reference Data From Materials Project: {formula:LiAlAu2,spaceGroup:Fm-3m,id:mp-862717} |
| RD_561941823327_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-42160} |
| RD_562330835221_000 | computation | Reference Data From Materials Project: {formula:CeAl4Ni,spaceGroup:Ccmm,id:mp-30750} |
| RD_562379038684_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_562837276221_000 | computation | Reference Data From Materials Project: {formula:Na2Al2B2O7,spaceGroup:P-31c,id:mp-554041} |
| RD_563194721218_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_563290094419_000 | computation | Reference Data From Materials Project: {formula:NdAl3(BO3)4,spaceGroup:R32,id:mp-7337} |
| RD_563744058138_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_563902126382_000 | computation | Reference Data From Materials Project: {formula:MgAlAg2,spaceGroup:Fm-3m,id:mp-865919} |
| RD_564140771656_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_564577507360_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_564690243701_000 | computation | Reference Data From Materials Project: {formula:Sr5Al10(Si7O24)2,spaceGroup:P1,id:mp-720112} |
| RD_564766476785_000 | computation | Reference Data From Materials Project: {formula:Al3Os2,spaceGroup:I4/mmm,id:mp-16521} |
| RD_564828193130_000 | computation | Reference Data From Materials Project: {formula:KAlAs2O7,spaceGroup:P-1,id:mp-9230} |
| RD_565306318476_000 | computation | Reference Data From Materials Project: {formula:RbAl3Cd(SiO4)3,spaceGroup:P1,id:mp-677716} |
| RD_565380991836_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_565939207088_000 | computation | Reference Data From Materials Project: {formula:BeAlSiHO5,spaceGroup:P2_1/c,id:mp-759686} |
| RD_566162233406_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_566187165712_000 | computation | Reference Data From Materials Project: {formula:AlV2O4,spaceGroup:Fd-3m,id:mp-19456} |
| RD_566665579841_000 | computation | Reference Data From Materials Project: {formula:Na3AlP3NO9,spaceGroup:P2_13,id:mp-6860} |
| RD_566682726887_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-34144} |
| RD_567432728442_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_567788350564_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_568506656263_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:Pna2_1,id:mp-699426} |
| RD_568972683593_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
| RD_569189951030_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Cr)2,spaceGroup:Fd-3m,id:mp-3910} |
| RD_569846072423_000 | computation | Reference Data From Materials Project: {formula:Yb(AlGe)2,spaceGroup:P-3m1,id:mp-4041} |
| RD_570991599781_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_570999386294_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:Fm-3m,id:mp-644092} |
| RD_571204758961_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_571954766518_000 | computation | Reference Data From Materials Project: {formula:Sr10Sm6Al6Si30N54O7,spaceGroup:F2mm,id:mp-560093} |
| RD_572551919216_000 | computation | Reference Data From Materials Project: {formula:Li6MnAlO6,spaceGroup:C2/c,id:mp-770706} |
| RD_572625816467_000 | computation | Reference Data From Materials Project: {formula:CaAlSiHO5,spaceGroup:P2_12_12_1,id:mp-24402} |
| RD_573167293621_000 | computation | Reference Data From Materials Project: {formula:Al3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-505472} |
| RD_573169298325_000 | computation | Reference Data From Materials Project: {formula:Er(Al10Cr)2,spaceGroup:Fd-3m,id:mp-680636} |
| RD_573388340059_000 | computation | Reference Data From Materials Project: {formula:MnAl2O4,spaceGroup:Fd-3m,id:mp-774150} |
| RD_573453802705_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pm-3m,id:mp-12793} |
| RD_573711382923_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P6_1,id:mp-2654} |
| RD_574542711316_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:I4/mmm,id:mp-12863} |
| RD_574645144699_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_575013511808_000 | computation | Reference Data From Materials Project: {formula:YAl4Ni,spaceGroup:Ccmm,id:mp-3602} |
| RD_575062199486_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_575253621931_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Cm,id:mp-34782} |
| RD_575260865582_000 | computation | Reference Data From Materials Project: {formula:Al4Mo,spaceGroup:Cm,id:mp-30180} |
| RD_575682479769_000 | computation | Elastic constants of fcc Al at zero temperature computed using density functional theory (DFT) by Bercegeay and Bernard (2005). |
| RD_575979157338_000 | computation | Reference Data From Materials Project: {formula:Ca2Al11Si13Ag7O48,spaceGroup:P1,id:mp-706809} |
| RD_576018905692_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_576483507165_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P-31c,id:mp-6591} |
| RD_576636995531_000 | computation | Reference Data From Materials Project: {formula:MnAlAu2,spaceGroup:Fm-3m,id:mp-5491} |
| RD_576677024645_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pm-3m,id:mp-640266} |
| RD_576793853182_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_577284956698_000 | computation | Reference Data From Materials Project: {formula:TiAlNi2,spaceGroup:Fm-3m,id:mp-7187} |
| RD_577388410563_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-530748} |
| RD_577434040228_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_577610904717_000 | computation | Reference Data From Materials Project: {formula:Ca6Al6Si3(HO12)2,spaceGroup:P1,id:mp-677618} |
| RD_577790038709_000 | computation | Reference Data From Materials Project: {formula:Ti(AlCl4)2,spaceGroup:P2_1/c,id:mp-570951} |
| RD_578039472133_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_578456574479_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_578624203089_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-769980} |
| RD_579527945329_000 | computation | Reference Data From Materials Project: {formula:Ce4Al23Ni6,spaceGroup:C2/m,id:mp-582245} |
| RD_579607959961_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2Sb2O7,spaceGroup:P-3m1,id:mp-557359} |
| RD_579882338431_000 | computation | Reference Data From Materials Project: {formula:Li2Al2FeO6,spaceGroup:C2,id:mp-770845} |
| RD_580460364592_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_580558722569_000 | computation | Reference Data From Materials Project: {formula:Mg7Al22O40,spaceGroup:Cm,id:mp-530826} |
| RD_580858959669_000 | computation | Reference Data From Materials Project: {formula:SrMg2Al6(Si3O10)3,spaceGroup:P1,id:mp-677497} |
| RD_581553258842_000 | computation | Reference Data From Materials Project: {formula:La2Al4O9,spaceGroup:Pbam,id:mp-768382} |
| RD_581776544623_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_582446618530_000 | computation | Reference Data From Materials Project: {formula:NaAl3P2(HO3)4,spaceGroup:P2_1/c,id:mp-706525} |
| RD_582803672865_000 | computation | Reference Data From Materials Project: {formula:Lu3AlO6,spaceGroup:R-3,id:mp-756742} |
| RD_583505308552_000 | computation | Reference Data From Materials Project: {formula:NbAlOs2,spaceGroup:Fm-3m,id:mp-865278} |
| RD_584616553145_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_584617301023_000 | computation | Reference Data From Materials Project: {formula:Al2Te5,spaceGroup:C2/m,id:mp-9254} |
| RD_585036134474_000 | computation | Reference Data From Materials Project: {formula:KAlH2CO5,spaceGroup:Cmcm,id:mp-644285} |
| RD_585158013823_000 | computation | Reference Data From Materials Project: {formula:Li6AlCrO6,spaceGroup:P-31c,id:mp-770562} |
| RD_585238154854_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_586485119631_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Imcm,id:mp-36465} |
| RD_586486274518_000 | computation | Reference Data From Materials Project: {formula:Ca14AlSb11,spaceGroup:I4_1/acd,id:mp-567799} |
| RD_586525339976_000 | computation | Reference Data From Materials Project: {formula:AlTeCl7,spaceGroup:P-1,id:mp-571179} |
| RD_586667863753_000 | computation | Reference Data From Materials Project: {formula:Na2LiTi3Al(PO4)6,spaceGroup:P1,id:mp-769074} |
| RD_586939996046_000 | computation | Reference Data From Materials Project: {formula:LiY2Al,spaceGroup:Fm-3m,id:mp-862555} |
| RD_587108140580_000 | computation | Reference Data From Materials Project: {formula:Pr(AlGa)2,spaceGroup:I4/mmm,id:mp-570255} |
| RD_587442694705_000 | computation | Reference Data From Materials Project: {formula:Al3NO3,spaceGroup:Pmnb,id:mp-675601} |
| RD_587806498449_000 | computation | Reference Data From Materials Project: {formula:Yb2AlGe3,spaceGroup:Pnma,id:mp-864676} |
| RD_587957037394_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_588542775474_000 | computation | Reference Data From Materials Project: {formula:CaAlB3O7,spaceGroup:Cmme,id:mp-556532} |
| RD_588684162038_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6WO16,spaceGroup:I-43m,id:mp-19259} |
| RD_589112814174_000 | computation | Reference Data From Materials Project: {formula:Na2AlZnF7,spaceGroup:Imma,id:mp-559982} |
| RD_589744814241_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_589988045460_000 | computation | Reference Data From Materials Project: {formula:Al11InO17,spaceGroup:P6_3/mmc,id:mp-766248} |
| RD_590547230394_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_590657236737_000 | computation | Reference Data From Materials Project: {formula:Na2AlH4ClO4,spaceGroup:P4/nmm,id:mp-643248} |
| RD_590917851321_000 | computation | Reference Data From Materials Project: {formula:Al2CdTe4,spaceGroup:I-4,id:mp-7909} |
| RD_591076761391_000 | computation | Reference Data From Materials Project: {formula:Ca11AlSi3ClO18,spaceGroup:Fmm2,id:mp-677078} |
| RD_591333817047_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Ccmm,id:mp-768518} |
| RD_591912031823_000 | computation | Reference Data From Materials Project: {formula:NaTi2Al5O12,spaceGroup:Pmcb,id:mp-560591} |
| RD_592134354224_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_592175263212_000 | computation | Reference Data From Materials Project: {formula:AlCrCu2,spaceGroup:Fm-3m,id:mp-16494} |
| RD_592338228394_000 | computation | Reference Data From Materials Project: {formula:Li2AlBO4,spaceGroup:P2_1/c,id:mp-556655} |
| RD_592457188204_000 | computation | Reference Data From Materials Project: {formula:HfAl2,spaceGroup:P6_3/mmc,id:mp-12657} |
| RD_592510421908_000 | computation | Reference Data From Materials Project: {formula:KMg4Al9(SiO4)9,spaceGroup:P1,id:mp-686653} |
| RD_593104945766_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_593316107139_000 | computation | Reference Data From Materials Project: {formula:Ca6TiAl5Si6(O5F)5,spaceGroup:P1,id:mp-695616} |
| RD_593425776087_000 | computation | Reference Data From Materials Project: {formula:NaAlSi4,spaceGroup:P4mm,id:mp-38994} |
| RD_593521058609_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_593522014431_000 | computation | Reference Data From Materials Project: {formula:ErAl2,spaceGroup:Fd-3m,id:mp-1208} |
| RD_593613956282_000 | computation | Reference Data From Materials Project: {formula:BaAl2Sb2O7,spaceGroup:R32,id:mp-12885} |
| RD_594259197715_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_595301379326_000 | computation | Reference Data From Materials Project: {formula:Ca12Al14O33,spaceGroup:I-4,id:mp-530149} |
| RD_595403659710_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_595741447222_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_595803812854_000 | computation | Reference Data From Materials Project: {formula:La16Al13,spaceGroup:P-62m,id:mp-568683} |
| RD_595850964812_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762526} |
| RD_596021282318_000 | computation | Reference Data From Materials Project: {formula:BeAl6O10,spaceGroup:P2_1/c,id:mp-560974} |
| RD_596250705288_000 | computation | Reference Data From Materials Project: {formula:LaAl2,spaceGroup:Fd-3m,id:mp-2694} |
| RD_596305669787_000 | computation | Reference Data From Materials Project: {formula:Al3Mo,spaceGroup:C2/m,id:mp-571247} |
| RD_596353463568_000 | computation | Reference Data From Materials Project: {formula:Sr3Pr10Al12Si18(N2O)18,spaceGroup:Cm,id:mp-534935} |
| RD_596900395875_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_597024166678_000 | computation | Reference Data From Materials Project: {formula:CeAlNi,spaceGroup:P-62m,id:mp-11351} |
| RD_597065197822_000 | computation | Reference Data From Materials Project: {formula:MgAl2Cu,spaceGroup:Cmcm,id:mp-3034} |
| RD_597337713960_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_598157422482_000 | computation | Reference Data From Materials Project: {formula:Ca4Al51Cr7,spaceGroup:P-3m1,id:mp-30174} |
| RD_598257817261_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_598581225583_000 | computation | Reference Data From Materials Project: {formula:AlSCl3O2,spaceGroup:P-1,id:mp-556418} |
| RD_598730291008_000 | computation | Reference Data From Materials Project: {formula:YAl6Si18(N15O)2,spaceGroup:P1,id:mp-677127} |
| RD_598832657772_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4TeO12,spaceGroup:I-43m,id:mp-9535} |
| RD_598881662499_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Pm-3m,id:mp-5304} |
| RD_599227275063_000 | computation | Reference Data From Materials Project: {formula:Rb3Al2(PO4)3,spaceGroup:Cmc2_1,id:mp-560459} |
| RD_599312160897_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_599481800558_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_599688815873_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_599772684700_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGa)2,spaceGroup:I4/mmm,id:mp-567317} |
| RD_599931799817_000 | computation | Reference Data From Materials Project: {formula:U2Al19Co6,spaceGroup:C2/m,id:mp-30272} |
| RD_600185827985_000 | computation | Reference Data From Materials Project: {formula:Y3Sc2Al3O12,spaceGroup:Ia-3d,id:mp-14678} |
| RD_600353819314_000 | computation | Reference Data From Materials Project: {formula:RbAl11O17,spaceGroup:P6_3/mmc,id:mp-766387} |
| RD_600470203832_000 | computation | Reference Data From Materials Project: {formula:SmAl,spaceGroup:Pm-3m,id:mp-11221} |
| RD_600915079189_000 | computation | Reference Data From Materials Project: {formula:AlCoO3,spaceGroup:P-1,id:mp-776216} |
| RD_601950932538_000 | computation | Reference Data From Materials Project: {formula:La(AlBr4)3,spaceGroup:P3_121,id:mp-568896} |
| RD_601999189611_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:P2_1/c,id:mp-775763} |
| RD_602595824157_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_603143246956_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_603234935246_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/c,id:mp-541338} |
| RD_603315256062_000 | computation | Reference Data From Materials Project: {formula:LiY2Al,spaceGroup:Fm-3m,id:mp-862555} |
| RD_603869361236_000 | computation | Reference Data From Materials Project: {formula:SrAl9Co2,spaceGroup:P6/mmm,id:mp-16491} |
| RD_604162719530_000 | computation | Reference Data From Materials Project: {formula:YMgAl,spaceGroup:P-62m,id:mp-13090} |
| RD_604586550803_000 | computation | Reference Data From Materials Project: {formula:AlVPt,spaceGroup:F-43m,id:mp-961668} |
| RD_604635032964_000 | computation | Reference Data From Materials Project: {formula:TaMn2Al,spaceGroup:Fm-3m,id:mp-867120} |
| RD_605034203549_000 | computation | Reference Data From Materials Project: {formula:Ti(AlBr4)2,spaceGroup:Pnmn,id:mp-608551} |
| RD_605092639983_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_605598371461_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_605653247397_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlSn)2,spaceGroup:Immm,id:mp-7376} |
| RD_606226955371_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_606273759073_000 | computation | Reference Data From Materials Project: {formula:Na3AlH10C6O17,spaceGroup:C2/c,id:mp-698350} |
| RD_607169791232_000 | computation | Reference Data From Materials Project: {formula:Al23V4,spaceGroup:P6_3/mmc,id:mp-30335} |
| RD_607208835391_000 | computation | Reference Data From Materials Project: {formula:Ce5Al2Ru3,spaceGroup:I2_13,id:mp-865967} |
| RD_607508135398_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pm-3m,id:mp-12793} |
| RD_607687697327_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-684868} |
| RD_607919389161_000 | computation | Reference Data From Materials Project: {formula:CsAlCuF6,spaceGroup:Pnma,id:mp-510370} |
| RD_608041053125_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:Pm-3m,id:mp-14254} |
| RD_608747316712_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_608766791233_000 | computation | Reference Data From Materials Project: {formula:YAl2Ni,spaceGroup:Cmcm,id:mp-13094} |
| RD_608832731449_000 | computation | Reference Data From Materials Project: {formula:Tb(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3546} |
| RD_609032100046_000 | computation | Reference Data From Materials Project: {formula:Zr5AlNi4,spaceGroup:P4_2/m,id:mp-637263} |
| RD_609063633134_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:R3,id:mp-770509} |
| RD_609413505451_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Ni,spaceGroup:P-62m,id:mp-13092} |
| RD_609894332889_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-696529} |
| RD_610474865790_000 | computation | Reference Data From Materials Project: {formula:BaAl9Ni2,spaceGroup:P6/mmm,id:mp-12549} |
| RD_610969117908_000 | computation | Reference Data From Materials Project: {formula:Ca3Al4Si8(ClO12)2,spaceGroup:P1,id:mp-677067} |
| RD_610994317675_000 | computation | Reference Data From Materials Project: {formula:CaAl4,spaceGroup:I4/mmm,id:mp-1749} |
| RD_611003325767_000 | computation | Reference Data From Materials Project: {formula:Sr5Al2F16,spaceGroup:Ccce,id:mp-29978} |
| RD_611061480473_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_611146810535_000 | computation | AlO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_611975310165_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_612470341804_000 | computation | Reference Data From Materials Project: {formula:LiAlCl4,spaceGroup:P2_1/c,id:mp-22983} |
| RD_612493991103_000 | computation | Reference Data From Materials Project: {formula:TbAl4Ni,spaceGroup:Ccmm,id:mp-4353} |
| RD_613014203559_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_613199651073_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:R-3c,id:mp-468} |
| RD_613256699320_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Fd-3m,id:mp-2908} |
| RD_613268400377_000 | computation | Reference Data From Materials Project: {formula:LiAl2H6ClO6,spaceGroup:P6_3/mcm,id:mp-643655} |
| RD_613673187871_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2SiO7,spaceGroup:P2_12_12_1,id:mp-677549} |
| RD_613916528538_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P321,id:mp-569049} |
| RD_614208898960_000 | computation | Reference Data From Materials Project: {formula:Ti2AlTc,spaceGroup:Fm-3m,id:mp-861637} |
| RD_614667308773_000 | computation | Reference Data From Materials Project: {formula:CsAl(SiO3)2,spaceGroup:I4_1/acd,id:mp-562920} |
| RD_614706097422_000 | computation | Reference Data From Materials Project: {formula:AlBr4,spaceGroup:Fm-3c,id:mp-39008} |
| RD_614896239910_000 | computation | Reference Data From Materials Project: {formula:RbAl(SO10)2,spaceGroup:Pa3,id:mp-795584} |
| RD_615105367443_000 | computation | Reference Data From Materials Project: {formula:Sm3Al,spaceGroup:Pm-3m,id:mp-11222} |
| RD_615279797024_000 | computation | Reference Data From Materials Project: {formula:TiAlRh2,spaceGroup:Fm-3m,id:mp-866153} |
| RD_615852893913_000 | computation | Reference Data From Materials Project: {formula:NbAlNi2,spaceGroup:Fm-3m,id:mp-4813} |
| RD_615899976842_000 | computation | Reference Data From Materials Project: {formula:AlGeRu2,spaceGroup:Fm-3m,id:mp-867904} |
| RD_616001702480_000 | computation | Reference Data From Materials Project: {formula:LiAlFeO3,spaceGroup:P-1,id:mp-770577} |
| RD_616165399772_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_616199528428_000 | computation | Reference Data From Materials Project: {formula:NdAl3Pd2,spaceGroup:P6/mmm,id:mp-12734} |
| RD_616391642796_000 | computation | Reference Data From Materials Project: {formula:NbAlPt,spaceGroup:F-43m,id:mp-961680} |
| RD_617380032624_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_617756520284_000 | computation | Reference Data From Materials Project: {formula:Mn4Al19,spaceGroup:Pm3,id:mp-30526} |
| RD_617952121657_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P-62c,id:mp-707424} |
| RD_618740214804_000 | computation | Reference Data From Materials Project: {formula:AlH12(OF)5,spaceGroup:P1,id:mp-721369} |
| RD_618921645901_000 | computation | Reference Data From Materials Project: {formula:AlFe2,spaceGroup:Fd-3m,id:mp-31184} |
| RD_618998100352_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_619038703009_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P1,id:mp-769572} |
| RD_619117515595_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:R-3m,id:mp-3748} |
| RD_619442306208_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO16,spaceGroup:I-43m,id:mp-14161} |
| RD_619454022366_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:Immm,id:mp-5468} |
| RD_619527638978_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-619456} |
| RD_619535249930_000 | computation | Reference Data From Materials Project: {formula:Yb(Al2Mo)2,spaceGroup:I4/mmm,id:mp-4410} |
| RD_619541076513_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-780411} |
| RD_619557321255_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Im2a,id:mp-699136} |
| RD_619802206801_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Ni,spaceGroup:P-62m,id:mp-13092} |
| RD_619936035384_000 | computation | Reference Data From Materials Project: {formula:AlVO4,spaceGroup:P-1,id:mp-18827} |
| RD_620459929640_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-867577} |
| RD_620654759806_000 | computation | Reference Data From Materials Project: {formula:La4Al5Br2,spaceGroup:Cmmm,id:mp-569398} |
| RD_621180257032_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_621590209764_000 | computation | AlH in AFLOW crystal prototype AB3_cF64_227_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_622030900578_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Ccm2_1,id:mp-667310} |
| RD_622037360190_000 | computation | Reference Data From Materials Project: {formula:CsAl3(P3O10)2,spaceGroup:Cc2e,id:mp-558602} |
| RD_622099532300_000 | computation | Reference Data From Materials Project: {formula:Ba5Er2ZrAl2O13,spaceGroup:P6_3/mmc,id:mp-558566} |
| RD_622115886867_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:Cc,id:mp-721216} |
| RD_622646311430_000 | computation | Reference Data From Materials Project: {formula:AlCuAsO5,spaceGroup:P2_1/c,id:mp-560271} |
| RD_622888910365_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-772430} |
| RD_623029707191_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Pmnm,id:mp-12802} |
| RD_623385087350_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-31079} |
| RD_623644382287_000 | computation | Reference Data From Materials Project: {formula:LiAlCu2,spaceGroup:Fm-3m,id:mp-867272} |
| RD_623648066352_000 | computation | Reference Data From Materials Project: {formula:RbAlBP2HO9,spaceGroup:P2_1/c,id:mp-542130} |
| RD_623741469310_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_623858754293_000 | computation | Reference Data From Materials Project: {formula:LiAlCu2,spaceGroup:Fm-3m,id:mp-867272} |
| RD_623914315973_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_624656593518_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-540861} |
| RD_624794175907_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl6F21,spaceGroup:C2,id:mp-560570} |
| RD_624798306180_000 | computation | Reference Data From Materials Project: {formula:Th2Al,spaceGroup:I4/mcm,id:mp-1651} |
| RD_624836349875_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:C2/m,id:mp-530722} |
| RD_625967270881_000 | computation | Reference Data From Materials Project: {formula:Th3Al2,spaceGroup:P4/mbm,id:mp-2378} |
| RD_626218157755_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_626461857127_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCr,spaceGroup:Fm-3m,id:mp-864988} |
| RD_626535679368_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pcab,id:mp-561027} |
| RD_626841541424_000 | computation | Reference Data From Materials Project: {formula:CeAl4Co,spaceGroup:Pmcm,id:mp-13504} |
| RD_627161460067_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:I-43m,id:mp-19145} |
| RD_627595305320_000 | computation | AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_627673815463_000 | computation | Reference Data From Materials Project: {formula:La3Al,spaceGroup:Pm-3m,id:mp-10889} |
| RD_628002632579_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlGe)2,spaceGroup:Immm,id:mp-10671} |
| RD_628083730623_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_628399939538_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_628974750872_000 | computation | Reference Data From Materials Project: {formula:Na27Ca3Al5(P2O7)12,spaceGroup:P1,id:mp-677638} |
| RD_629000040520_000 | computation | Reference Data From Materials Project: {formula:Ca11YAl15Cr4SiO48,spaceGroup:C2,id:mp-743917} |
| RD_629130547405_000 | computation | Reference Data From Materials Project: {formula:LuAl3,spaceGroup:Pm-3m,id:mp-2805} |
| RD_629347547928_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P2_1/c,id:mp-770693} |
| RD_629556459590_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_629626882000_000 | computation | Reference Data From Materials Project: {formula:Sm2AlGe3,spaceGroup:Pmnb,id:mp-568449} |
| RD_630354642187_000 | computation | Reference Data From Materials Project: {formula:Al6SnTe10,spaceGroup:P3_121,id:mp-530331} |
| RD_630509913451_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2FeSi4BHO16,spaceGroup:P-1,id:mp-540713} |
| RD_630670196626_000 | computation | AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej (Ga3Pt5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_631163509216_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2/c,id:mp-759943} |
| RD_631370071877_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_631615889945_000 | computation | Reference Data From Materials Project: {formula:Ti2AlRe,spaceGroup:Fm-3m,id:mp-861640} |
| RD_631755071898_000 | computation | Reference Data From Materials Project: {formula:YAlNi,spaceGroup:P-62m,id:mp-13095} |
| RD_631908267581_000 | computation | Reference Data From Materials Project: {formula:Pm2MgAl,spaceGroup:Fm-3m,id:mp-863698} |
| RD_631927690374_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_632033709980_000 | computation | Reference Data From Materials Project: {formula:Al2RhC4Cl7O4,spaceGroup:P-1,id:mp-680477} |
| RD_632110892186_000 | computation | Reference Data From Materials Project: {formula:CsMg4Al9(SiO4)9,spaceGroup:P1,id:mp-695133} |
| RD_632145732185_000 | computation | Reference Data From Materials Project: {formula:NpAl3,spaceGroup:Pm-3m,id:mp-2573} |
| RD_632168171674_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P4/nmm,id:mp-1323} |
| RD_632227472752_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_632239542860_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_632477183010_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/c,id:mp-14600} |
| RD_632587127416_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_633511807223_000 | computation | Reference Data From Materials Project: {formula:Ho2AlZn,spaceGroup:Fm-3m,id:mp-864674} |
| RD_633873196712_000 | computation | Reference Data From Materials Project: {formula:SmAlAg2,spaceGroup:Fm-3m,id:mp-862749} |
| RD_633953043662_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:Pm-3m,id:mp-758371} |
| RD_634025838197_000 | computation | Reference Data From Materials Project: {formula:LiAlPt2,spaceGroup:Fm-3m,id:mp-862296} |
| RD_634198864419_000 | computation | Reference Data From Materials Project: {formula:AlZnRh2,spaceGroup:Fm-3m,id:mp-866033} |
| RD_634218329495_000 | computation | Reference Data From Materials Project: {formula:CeAlPt,spaceGroup:Pmnb,id:mp-19827} |
| RD_634337595222_000 | computation | Reference Data From Materials Project: {formula:BaLaAlO4,spaceGroup:P2_12_12_1,id:mp-16934} |
| RD_634447210236_000 | computation | Reference Data From Materials Project: {formula:Na4AlP2HO9,spaceGroup:Pbcm,id:mp-741045} |
| RD_634486592170_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_634560383664_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_634895714521_000 | computation | Reference Data From Materials Project: {formula:Dy2Al3Si2,spaceGroup:C2/m,id:mp-3513} |
| RD_634971409271_000 | computation | Reference Data From Materials Project: {formula:Na3AlP3NO9,spaceGroup:P2_13,id:mp-6860} |
| RD_635034795959_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_635077650116_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_635556827399_000 | computation | AlMn in AFLOW crystal prototype AB_tP2_123_a_d (metal-nitride; N1Pr1, ICSD #168645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_635689618036_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_635715040615_000 | computation | Reference Data From Materials Project: {formula:Er2MgAl,spaceGroup:Fm-3m,id:mp-861946} |
| RD_635939615960_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pmn2_1,id:mp-23807} |
| RD_636292621214_000 | computation | Reference Data From Materials Project: {formula:Al2O,spaceGroup:Fm-3m,id:mp-8022} |
| RD_636475051053_000 | computation | Reference Data From Materials Project: {formula:Th2Al7,spaceGroup:Pmcb,id:mp-30334} |
| RD_636548127595_000 | computation | Reference Data From Materials Project: {formula:Gd2AlCo2,spaceGroup:Immm,id:mp-637222} |
| RD_636673167571_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Cm,id:mp-532424} |
| RD_636753935754_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO4,spaceGroup:P4_322,id:mp-770387} |
| RD_636818431153_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_636896461564_000 | computation | Reference Data From Materials Project: {formula:AlAs3S5Cl4,spaceGroup:P2_1/m,id:mp-558360} |
| RD_636958249643_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_637034553040_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:Cc,id:mp-720262} |
| RD_637069978744_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_637077409115_000 | computation | Reference Data From Materials Project: {formula:Al6B5(O5F)3,spaceGroup:P6_3/m,id:mp-6738} |
| RD_637111411318_000 | computation | Reference Data From Materials Project: {formula:SrAl12O19,spaceGroup:P6_3/mmc,id:mp-6995} |
| RD_637617983655_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_637722427557_000 | computation | Reference Data From Materials Project: {formula:HfAlAu2,spaceGroup:Fm-3m,id:mp-10872} |
| RD_637846027244_000 | computation | Reference Data From Materials Project: {formula:Li9Al(CoO4)2,spaceGroup:Pnma,id:mp-770726} |
| RD_638300373688_000 | computation | Reference Data From Materials Project: {formula:LiAlRh2,spaceGroup:Fm-3m,id:mp-862297} |
| RD_638486197020_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_638516439446_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_638534057960_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Al2F12,spaceGroup:Ia-3d,id:mp-6711} |
| RD_639030054819_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_639053887365_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-34144} |
| RD_639766320093_000 | computation | Reference Data From Materials Project: {formula:AlCrNi2,spaceGroup:Fm-3m,id:mp-10885} |
| RD_639831320970_000 | computation | Reference Data From Materials Project: {formula:Mn14Al56Ge3,spaceGroup:P-3,id:mp-706448} |
| RD_640046618922_000 | computation | Reference Data From Materials Project: {formula:Mg(AlB14)2,spaceGroup:P1,id:mp-531611} |
| RD_640054202269_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_640243050380_000 | computation | Reference Data From Materials Project: {formula:CaAlAu,spaceGroup:Pmnb,id:mp-568424} |
| RD_640546559186_000 | computation | AlO 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': 0} |
| RD_640573661095_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_640661786707_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_640676295569_000 | computation | Reference Data From Materials Project: {formula:Ba2AlCu2F11,spaceGroup:P3_2,id:mp-561318} |
| RD_641205052906_000 | computation | Reference Data From Materials Project: {formula:SrAl,spaceGroup:P2_13,id:mp-27233} |
| RD_641268828559_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6TeO12,spaceGroup:I-43m,id:mp-9392} |
| RD_641497819048_000 | computation | Reference Data From Materials Project: {formula:TaAl3,spaceGroup:I4/mmm,id:mp-869} |
| RD_641579596764_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I-4m2,id:mp-551798} |
| RD_642447830615_000 | computation | Reference Data From Materials Project: {formula:Gd(Al3Ni)3,spaceGroup:R32,id:mp-568693} |
| RD_642599004001_000 | computation | Reference Data From Materials Project: {formula:NaMg3Al(MoO4)5,spaceGroup:P-1,id:mp-561496} |
| RD_642965571133_000 | computation | Reference Data From Materials Project: {formula:PaAl3,spaceGroup:P6_3/mmc,id:mp-862844} |
| RD_643029078046_000 | computation | Reference Data From Materials Project: {formula:Nd3MnAlS7,spaceGroup:P6_3,id:mp-864652} |
| RD_643107367764_000 | computation | Reference Data From Materials Project: {formula:PmAlCu2,spaceGroup:Fm-3m,id:mp-862838} |
| RD_643313049373_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_643317726862_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:Pm-3m,id:mp-1877} |
| RD_643735248482_000 | computation | Reference Data From Materials Project: {formula:Sr7Al12O25,spaceGroup:R3,id:mp-685242} |
| RD_643766607537_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_643772049418_000 | computation | Reference Data From Materials Project: {formula:Li8Al3Si5,spaceGroup:P-43m,id:mp-30134} |
| RD_644356658159_000 | computation | Reference Data From Materials Project: {formula:LaAl4Co,spaceGroup:Pmcm,id:mp-12274} |
| RD_644587246630_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_645176923567_000 | computation | Reference Data From Materials Project: {formula:Dy(AlCl4)3,spaceGroup:P3_112,id:mp-28714} |
| RD_645821198224_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_645907569517_000 | computation | Reference Data From Materials Project: {formula:RbAlO2,spaceGroup:Fd-3m,id:mp-14070} |
| RD_646794239413_000 | computation | Reference Data From Materials Project: {formula:TmAl7Au3,spaceGroup:R-3c,id:mp-16627} |
| RD_646854445405_000 | computation | Reference Data From Materials Project: {formula:AlSbO4,spaceGroup:Cmmm,id:mp-676861} |
| RD_647127411830_000 | computation | Reference Data From Materials Project: {formula:Pa3Al,spaceGroup:I4/mmm,id:mp-862848} |
| RD_647559481326_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_647702966518_000 | computation | Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692} |
| RD_647761196848_000 | computation | Reference Data From Materials Project: {formula:Al21Pd8,spaceGroup:I4_1/a,id:mp-1498} |
| RD_648252498565_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625420} |
| RD_648631699593_000 | computation | Reference Data From Materials Project: {formula:Zr4AlNi2,spaceGroup:Fd-3m,id:mp-645193} |
| RD_648765895944_000 | computation | Reference Data From Materials Project: {formula:TbAl,spaceGroup:Pmca,id:mp-11225} |
| RD_648864046897_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:C222_1,id:mp-770084} |
| RD_648955746276_000 | computation | Reference Data From Materials Project: {formula:Al8C3N4,spaceGroup:R-3m,id:mp-541187} |
| RD_649178260247_000 | computation | Reference Data From Materials Project: {formula:AlZnRh2,spaceGroup:Fm-3m,id:mp-866033} |
| RD_649289185396_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_650246648430_000 | computation | Reference Data From Materials Project: {formula:AcAl3,spaceGroup:P6_3/mmc,id:mp-862617} |
| RD_650436055327_000 | computation | Reference Data From Materials Project: {formula:Ba4Al3Cu2F21,spaceGroup:P2_12_12_1,id:mp-553943} |
| RD_650850138361_000 | computation | Reference Data From Materials Project: {formula:PrAl2Ni3,spaceGroup:P6/mmm,id:mp-10897} |
| RD_651203688058_000 | computation | Reference Data From Materials Project: {formula:Na5Ca2Al(PO4)4,spaceGroup:Cc,id:mp-559777} |
| RD_651252133210_000 | computation | Reference Data From Materials Project: {formula:Mn3Al9Si,spaceGroup:P6_3/mmc,id:mp-15819} |
| RD_651346332958_000 | computation | Reference Data From Materials Project: {formula:Lu2Al3Co,spaceGroup:P6_3/mmc,id:mp-16490} |
| RD_651832075924_000 | computation | Reference Data From Materials Project: {formula:Sc2AlZn,spaceGroup:Fm-3m,id:mp-862548} |
| RD_652105690233_000 | computation | Reference Data From Materials Project: {formula:KAlO,spaceGroup:Cc,id:mp-35893} |
| RD_652257500886_000 | computation | Reference Data From Materials Project: {formula:Sr6La2Ta3Al5O24,spaceGroup:R-3m,id:mp-676456} |
| RD_652435232911_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:P2/c,id:mp-628726} |
| RD_652555234391_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-771906} |
| RD_652759394236_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_652883948738_000 | computation | Reference Data From Materials Project: {formula:Th(AlC)4,spaceGroup:I4/m,id:mp-15123} |
| RD_653090667809_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2In2IrClO13,spaceGroup:P6_3/mmc,id:mp-559534} |
| RD_653846909990_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si(HO2)4,spaceGroup:I4_1/a,id:mp-643941} |
| RD_654013438779_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_654125641881_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_654202452417_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14048} |
| RD_654342027161_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_655574057167_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_655940550052_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_656321248220_000 | computation | Reference Data From Materials Project: {formula:Al6Re,spaceGroup:Cmcm,id:mp-16528} |
| RD_656582522125_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:Pm-3m,id:mp-567589} |
| RD_656893960767_000 | computation | Reference Data From Materials Project: {formula:Al(IO3)3,spaceGroup:P6_3,id:mp-555903} |
| RD_656942395878_000 | computation | Reference Data From Materials Project: {formula:K3Al2(PO4)3,spaceGroup:P2_1nb,id:mp-560629} |
| RD_657102428151_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2Cl2O5,spaceGroup:P2_12_12_1,id:mp-559224} |
| RD_657180677564_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_3,id:mp-4202} |
| RD_657345119435_000 | computation | Reference Data From Materials Project: {formula:Pr7Al7Co6,spaceGroup:P4/mbm,id:mp-5711} |
| RD_657597952435_000 | computation | Reference Data From Materials Project: {formula:Ba4Al5,spaceGroup:P6_3/mmc,id:mp-2631} |
| RD_658155614233_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6327} |
| RD_658197058481_000 | computation | Reference Data From Materials Project: {formula:Al2FeNi,spaceGroup:Fm-3m,id:mp-867330} |
| RD_658201533798_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-555706} |
| RD_658213543749_000 | computation | Reference Data From Materials Project: {formula:Gd3Al7Ag2,spaceGroup:R-3m,id:mp-637182} |
| RD_658235835621_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_658481354830_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAlF6,spaceGroup:R-3m,id:mp-6528} |
| RD_658637405267_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_659079357224_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlGe)2,spaceGroup:Immm,id:mp-10670} |
| RD_659419125031_000 | computation | Reference Data From Materials Project: {formula:K2NaAlAs2,spaceGroup:Imcb,id:mp-9069} |
| RD_659482157041_000 | computation | Reference Data From Materials Project: {formula:KAl(H2N)4,spaceGroup:C222_1,id:mp-696221} |
| RD_659645001630_000 | computation | Reference Data From Materials Project: {formula:SmAl3,spaceGroup:P6_3/mmc,id:mp-867870} |
| RD_660321187345_000 | computation | Reference Data From Materials Project: {formula:Mn14Al56Ge3,spaceGroup:P-3,id:mp-706448} |
| RD_660514795624_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Al2F14,spaceGroup:I2_13,id:mp-555730} |
| RD_660797962701_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626496} |
| RD_660798532775_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_661007286017_000 | computation | Reference Data From Materials Project: {formula:Li3Al(FeO3)2,spaceGroup:P2_1/c,id:mp-770750} |
| RD_661670811570_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_662488549401_000 | computation | Reference Data From Materials Project: {formula:Al2PbSe4,spaceGroup:Cccm,id:mp-675374} |
| RD_662709215289_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_663213513959_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:P-62m,id:mp-21158} |
| RD_664187246585_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_664410936585_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_664455395987_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_664517681802_000 | computation | Reference Data From Materials Project: {formula:LiAlPt2,spaceGroup:Fm-3m,id:mp-862296} |
| RD_664681195104_000 | computation | Reference Data From Materials Project: {formula:CeAl4,spaceGroup:I4/mmm,id:mp-2289} |
| RD_664796357591_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-24764} |
| RD_665112467668_000 | computation | Reference Data From Materials Project: {formula:LiAl3Si9(N7O)2,spaceGroup:P1,id:mp-695365} |
| RD_665414465238_000 | computation | Reference Data From Materials Project: {formula:Ho3(AlNi3)2,spaceGroup:Im-3m,id:mp-30791} |
| RD_666058397533_000 | computation | Reference Data From Materials Project: {formula:Li2AlAg,spaceGroup:F-43m,id:mp-31168} |
| RD_666746554680_000 | computation | Reference Data From Materials Project: {formula:K2NaAl3F12,spaceGroup:P2_1/m,id:mp-560176} |
| RD_666789748181_000 | computation | Reference Data From Materials Project: {formula:MnAlPt2,spaceGroup:Fm-3m,id:mp-10893} |
| RD_667075062913_000 | computation | Reference Data From Materials Project: {formula:Sr(AlS2)2,spaceGroup:Fddd,id:mp-14424} |
| RD_667197745913_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_667261632119_000 | computation | Reference Data From Materials Project: {formula:CsAlCl4,spaceGroup:Pmcn,id:mp-27260} |
| RD_667266124787_000 | computation | Reference Data From Materials Project: {formula:SmAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21567} |
| RD_667541532469_000 | computation | Reference Data From Materials Project: {formula:MgAl2P2(HO)18,spaceGroup:P-1,id:mp-24505} |
| RD_667837309293_000 | computation | Reference Data From Materials Project: {formula:Ce3AlN,spaceGroup:Pm-3m,id:mp-10881} |
| RD_668052867205_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_668851122663_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P6/mmm,id:mp-722903} |
| RD_669037529032_000 | computation | Reference Data From Materials Project: {formula:Ba3Al3Ga2,spaceGroup:P6_3/mmc,id:mp-569218} |
| RD_669125422353_000 | computation | Reference Data From Materials Project: {formula:Mg4Al9Cu(SiO4)9,spaceGroup:P2,id:mp-695202} |
| RD_669784287698_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_669940196014_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:P3_121,id:mp-5189} |
| RD_670600381482_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2H6S(OF)8,spaceGroup:C2/c,id:mp-23872} |
| RD_670664492058_000 | experiment | Experimental data collected from reference material at the University of Minnesota. The 4th Wyckoff site was reported "3j(1/3,!/6,0)" but I assumed that was a typo. |
| RD_670868743103_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_671259832076_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_671398376018_000 | computation | Reference Data From Materials Project: {formula:AlH20Ru(Cl3O5)2,spaceGroup:P2_1/c,id:mp-603609} |
| RD_671487674654_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:Pm-3m,id:mp-8218} |
| RD_671549636657_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_671790649716_000 | computation | Reference Data From Materials Project: {formula:Ba3Al3Ga2,spaceGroup:P6_3/mmc,id:mp-569218} |
| RD_671820794241_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_672049285466_000 | computation | Reference Data From Materials Project: {formula:Al11TlO17,spaceGroup:C2cm,id:mp-758571} |
| RD_672393839106_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:C222_1,id:mp-770411} |
| RD_672458214592_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_672522459697_000 | computation | Reference Data From Materials Project: {formula:AlBr3,spaceGroup:P2_1/c,id:mp-23288} |
| RD_672630622554_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Fd-3m,id:mp-36447} |
| RD_672674986500_000 | computation | Reference Data From Materials Project: {formula:Rb11Al14Si10(AgO16)3,spaceGroup:P1,id:mp-686458} |
| RD_672734652590_000 | computation | Reference Data From Materials Project: {formula:AlS5N5Cl4,spaceGroup:Pnma,id:mp-558270} |
| RD_673239028224_000 | computation | Reference Data From Materials Project: {formula:NaAl(H2N)4,spaceGroup:P2_1/c,id:mp-706590} |
| RD_673355072513_000 | computation | Reference Data From Materials Project: {formula:AlCr2,spaceGroup:I4/mmm,id:mp-1699} |
| RD_673381529869_000 | computation | Reference Data From Materials Project: {formula:Eu3Al5O12,spaceGroup:Ia-3d,id:mp-21757} |
| RD_673848676973_000 | computation | Reference Data From Materials Project: {formula:Al2AgCl5O,spaceGroup:Pbca,id:mp-572634} |
| RD_674039140411_000 | computation | AlMn in AFLOW crystal prototype A10B3_hP26_194_ahk_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_674132663678_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_674135631593_000 | computation | Reference Data From Materials Project: {formula:LiAlTe2,spaceGroup:I-42d,id:mp-4586} |
| RD_674145523939_000 | computation | Reference Data From Materials Project: {formula:Na2MgAlF7,spaceGroup:I2cm,id:mp-19931} |
| RD_674251433597_000 | computation | Reference Data From Materials Project: {formula:Ca2MnAl2Si3HO13,spaceGroup:P2_1/m,id:mp-745107} |
| RD_674389612606_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-770704} |
| RD_674421416049_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10IO8,spaceGroup:P1,id:mp-677248} |
| RD_674559473672_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_674871386657_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:Cc,id:mp-763680} |
| RD_674875717780_000 | computation | Reference Data From Materials Project: {formula:KAl2Br7,spaceGroup:P2_1/c,id:mp-30978} |
| RD_675083711712_000 | computation | Reference Data From Materials Project: {formula:MnAlTc,spaceGroup:F-43m,id:mp-631551} |
| RD_675159799479_000 | computation | Reference Data From Materials Project: {formula:NdAl6Si30(N15O)3,spaceGroup:P1,id:mp-532626} |
| RD_675425086136_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2_1,id:mp-5724} |
| RD_675621735722_000 | computation | Reference Data From Materials Project: {formula:Na5CaAl5Fe(SiO3)12,spaceGroup:C2,id:mp-744927} |
| RD_675638907340_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_675702413385_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_675739157291_000 | computation | Reference Data From Materials Project: {formula:Sm2MgAl,spaceGroup:Fm-3m,id:mp-867894} |
| RD_675818820958_000 | computation | Reference Data From Materials Project: {formula:NaAlSe2,spaceGroup:I4/mcm,id:mp-10166} |
| RD_675878333191_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Pm-3m,id:mp-8039} |
| RD_676133242904_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_676180552068_000 | computation | Reference Data From Materials Project: {formula:BeAl2O4,spaceGroup:Pcmn,id:mp-3081} |
| RD_676559039861_000 | computation | Reference Data From Materials Project: {formula:Ce3MnAlS7,spaceGroup:P6_3,id:mp-866500} |
| RD_676866168496_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23648} |
| RD_676905109854_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_1,id:mp-667374} |
| RD_677025232117_000 | computation | Reference Data From Materials Project: {formula:Li2AlPCO7,spaceGroup:P2_1/m,id:mp-767214} |
| RD_677230377186_000 | computation | Reference Data From Materials Project: {formula:Y(AlCl4)3,spaceGroup:P3_112,id:mp-570857} |
| RD_677281348122_000 | computation | Reference Data From Materials Project: {formula:Sr10Al2ClF25,spaceGroup:Fd-3m,id:mp-555507} |
| RD_678349171026_000 | computation | Reference Data From Materials Project: {formula:TaTiAl,spaceGroup:F-43m,id:mp-631484} |
| RD_678394260085_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24279} |
| RD_678460591940_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_678606246654_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SeO10)2,spaceGroup:Pa3,id:mp-24523} |
| RD_678628181392_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_678853696540_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-559286} |
| RD_678895279110_000 | computation | Reference Data From Materials Project: {formula:Cs2Al(NO3)5,spaceGroup:P3_121,id:mp-572149} |
| RD_679136368636_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6TeO12,spaceGroup:I-43m,id:mp-9392} |
| RD_679297487848_000 | computation | Reference Data From Materials Project: {formula:Er3(AlNi3)2,spaceGroup:Im-3m,id:mp-17141} |
| RD_679450137171_000 | computation | Reference Data From Materials Project: {formula:Ti2AlRe,spaceGroup:Fm-3m,id:mp-861640} |
| RD_680211418444_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P321,id:mp-17944} |
| RD_680551317711_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Co)2,spaceGroup:Fd-3m,id:mp-16966} |
| RD_680602423861_000 | computation | Reference Data From Materials Project: {formula:Ca10TaTi8Al(SiO5)10,spaceGroup:P1,id:mp-696633} |
| RD_680641062187_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:I4/mcm,id:mp-4096} |
| RD_680725034159_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3IO12,spaceGroup:P-43n,id:mp-557456} |
| RD_680740457089_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-31c,id:mp-755175} |
| RD_680753089803_000 | computation | Reference Data From Materials Project: {formula:Eu(AlCl4)2,spaceGroup:P2/c,id:mp-30022} |
| RD_681235717825_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Fd-3m,id:mp-1638} |
| RD_681390624438_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_682130693406_000 | computation | Reference Data From Materials Project: {formula:Al12PbO19,spaceGroup:P6_3mc,id:mp-757333} |
| RD_682168110504_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_682264897078_000 | computation | Reference Data From Materials Project: {formula:Al2CrO5,spaceGroup:Cmcm,id:mp-770006} |
| RD_682374087847_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_682619584357_000 | computation | Reference Data From Materials Project: {formula:Al2Os,spaceGroup:I4/mmm,id:mp-7188} |
| RD_682819152553_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_682917106716_000 | computation | Reference Data From Materials Project: {formula:Al2Hg5Se8,spaceGroup:P1,id:mp-685952} |
| RD_683187425394_000 | computation | Reference Data From Materials Project: {formula:TaAlFe2,spaceGroup:Fm-3m,id:mp-867249} |
| RD_683527534004_000 | computation | Reference Data From Materials Project: {formula:NdAl11O18,spaceGroup:P-1,id:mp-757092} |
| RD_683866303183_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-561413} |
| RD_684171051052_000 | computation | Reference Data From Materials Project: {formula:SmAl4,spaceGroup:I4/mmm,id:mp-1891} |
| RD_684349607603_000 | computation | Reference Data From Materials Project: {formula:Na6MgAl4Si13O36,spaceGroup:C2,id:mp-677551} |
| RD_684950676771_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Al2F12,spaceGroup:Ia-3d,id:mp-6711} |
| RD_684994918105_000 | computation | Reference Data From Materials Project: {formula:RbNa10Al11Si13O48,spaceGroup:P1,id:mp-686588} |
| RD_685193069972_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:R-3,id:mp-669546} |
| RD_685373488521_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_685463504008_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_685566086165_000 | computation | Reference Data From Materials Project: {formula:ZrAlCo2,spaceGroup:Fm-3m,id:mp-3909} |
| RD_685863066666_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_685979637810_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_686260281089_000 | computation | Reference Data From Materials Project: {formula:Ca4Al11Si13(AgO16)3,spaceGroup:P1,id:mp-686702} |
| RD_686597167132_000 | computation | AlMn in AFLOW crystal prototype A11B4_aP15_2_a5i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_686672187743_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6008} |
| RD_686834619165_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_687285560253_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_687406950616_000 | computation | Reference Data From Materials Project: {formula:Eu(Al2Fe)4,spaceGroup:I4/mmm,id:mp-569200} |
| RD_687569833425_000 | computation | AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_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_GGA'], 'ldau_type': 0} |
| RD_688318957988_000 | computation | Reference Data From Materials Project: {formula:RbAl6H20N5F24,spaceGroup:P1,id:mp-695079} |
| RD_688745724265_000 | computation | Reference Data From Materials Project: {formula:Ba5AlIr2O11,spaceGroup:Pmcn,id:mp-21742} |
| RD_688756217502_000 | computation | AlV in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_688795788025_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2Sb2O7,spaceGroup:P-3m1,id:mp-556275} |
| RD_689086208909_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pna2_1,id:mp-772187} |
| RD_689301634727_000 | computation | Reference Data From Materials Project: {formula:Na2AlCoF7,spaceGroup:C2/c,id:mp-556055} |
| RD_689380108527_000 | computation | Reference Data From Materials Project: {formula:AlInB,spaceGroup:F-43m,id:mp-631543} |
| RD_689655729491_000 | computation | Reference Data From Materials Project: {formula:Mn3Al10,spaceGroup:P6_3/mmc,id:mp-16511} |
| RD_690214701457_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCr,spaceGroup:Fm-3m,id:mp-864988} |
| RD_690293684786_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:R-3,id:mp-676512} |
| RD_690413207579_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P2/m,id:mp-770316} |
| RD_690503448442_000 | computation | Reference Data From Materials Project: {formula:GdAl3(BO3)4,spaceGroup:C2,id:mp-560801} |
| RD_690758930048_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3cm,id:mp-560815} |
| RD_690977762221_000 | computation | Reference Data From Materials Project: {formula:Ce3MgAlS7,spaceGroup:P6_3,id:mp-866517} |
| RD_691223224105_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlN2)2,spaceGroup:Pnan,id:mp-17129} |
| RD_691349996429_000 | computation | Reference Data From Materials Project: {formula:Na3AlSe3,spaceGroup:P2_1/c,id:mp-9682} |
| RD_692202211294_000 | computation | Reference Data From Materials Project: {formula:ScAlNi2,spaceGroup:Fm-3m,id:mp-10898} |
| RD_692377697432_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_692482808355_000 | computation | Reference Data From Materials Project: {formula:Sm3MnAlS7,spaceGroup:P6_3,id:mp-867965} |
| RD_692528768439_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_693282910084_000 | computation | Reference Data From Materials Project: {formula:GdAl,spaceGroup:Pm-3m,id:mp-12753} |
| RD_693328693417_000 | computation | Reference Data From Materials Project: {formula:Zr2Al4C5,spaceGroup:R-3m,id:mp-571419} |
| RD_693442374148_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGe)2,spaceGroup:P-3m1,id:mp-20151} |
| RD_693814623092_000 | computation | Reference Data From Materials Project: {formula:Cs3AlAs2,spaceGroup:P2_1/c,id:mp-582723} |
| RD_694091353265_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_694216566507_000 | computation | Reference Data From Materials Project: {formula:Na8Al11Si13(AgO16)3,spaceGroup:P1,id:mp-677572} |
| RD_694670573494_000 | computation | Reference Data From Materials Project: {formula:K3Al2As3,spaceGroup:P2_1/m,id:mp-28347} |
| RD_694932750457_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P1,id:mp-762521} |
| RD_694953762558_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_694977891071_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO16,spaceGroup:P2,id:mp-720111} |
| RD_694985167391_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_696058106132_000 | computation | Reference Data From Materials Project: {formula:AlFe2Si,spaceGroup:Fm-3m,id:mp-867878} |
| RD_696142581169_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_696210239882_000 | computation | Reference Data From Materials Project: {formula:Tm2MgAl,spaceGroup:Fm-3m,id:mp-865356} |
| RD_696253533199_000 | computation | Reference Data From Materials Project: {formula:AlGaCl4,spaceGroup:P2_1/c,id:mp-541111} |
| RD_696388149484_000 | computation | Reference Data From Materials Project: {formula:AlH18Ru(NF)6,spaceGroup:Pa3,id:mp-24135} |
| RD_696570134533_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_696572782597_000 | computation | Reference Data From Materials Project: {formula:AlTlSe2,spaceGroup:C2/c,id:mp-867359} |
| RD_696723480534_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:P2_12_12_1,id:mp-29820} |
| RD_697026055803_000 | computation | Reference Data From Materials Project: {formula:Mn13Al4Si2(SbO14)2,spaceGroup:C2/m,id:mp-565677} |
| RD_697045233376_000 | computation | Reference Data From Materials Project: {formula:AlVOs2,spaceGroup:Fm-3m,id:mp-862700} |
| RD_697085107647_000 | computation | Reference Data From Materials Project: {formula:La(AlBr4)3,spaceGroup:P3_121,id:mp-568896} |
| RD_697163791060_000 | computation | Reference Data From Materials Project: {formula:Ba3Al5,spaceGroup:P6_3/mmc,id:mp-261} |
| RD_697809815712_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlF6,spaceGroup:P2_1/c,id:mp-6604} |
| RD_697839466179_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_697911357248_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_698144503437_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pbcm,id:mp-864637} |
| RD_698489010334_000 | computation | Reference Data From Materials Project: {formula:TiAlRh2,spaceGroup:Fm-3m,id:mp-866153} |
| RD_698847363047_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:C2/m,id:mp-770102} |
| RD_699019896656_000 | computation | Reference Data From Materials Project: {formula:Nb2Al,spaceGroup:P4_2/mnm,id:mp-18427} |
| RD_699088212203_000 | computation | Reference Data From Materials Project: {formula:MnAl2O4,spaceGroup:Fd-3m,id:mp-774150} |
| RD_699244218382_000 | computation | Reference Data From Materials Project: {formula:Rb8AlAu3O4,spaceGroup:P2_12_12_1,id:mp-559984} |
| RD_699874840368_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:P-1,id:mp-772435} |
| RD_700144471582_000 | computation | Reference Data From Materials Project: {formula:Al2P2H9NO11,spaceGroup:P2_1/c,id:mp-23819} |
| RD_700187099644_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626431} |
| RD_700400440619_000 | computation | Reference Data From Materials Project: {formula:K2LiAlP2,spaceGroup:Imcb,id:mp-6450} |
| RD_700653880078_000 | computation | Reference Data From Materials Project: {formula:TmAlSi,spaceGroup:Cmcm,id:mp-571506} |
| RD_700870991068_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-569981} |
| RD_701179631857_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-7531} |
| RD_701420172730_000 | computation | Reference Data From Materials Project: {formula:Na4BeAlSi4ClO12,spaceGroup:I-4,id:mp-23151} |
| RD_701647230572_000 | computation | Reference Data From Materials Project: {formula:Tb2Al6Si4Pt,spaceGroup:R-3m,id:mp-11628} |
| RD_701945273005_000 | computation | Reference Data From Materials Project: {formula:AlP3(HO2)6,spaceGroup:P2/c,id:mp-556596} |
| RD_703112214247_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_703223730675_000 | computation | Reference Data From Materials Project: {formula:Pr(Al2Cu)4,spaceGroup:I4/mmm,id:mp-862763} |
| RD_703556970729_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:P-62m,id:mp-21158} |
| RD_703602157445_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770091} |
| RD_704062207911_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:C222_1,id:mp-770183} |
| RD_704322657660_000 | computation | Reference Data From Materials Project: {formula:Er(AlGe)2,spaceGroup:P-3m1,id:mp-13069} |
| RD_704413851937_000 | computation | Reference Data From Materials Project: {formula:AlVNi2,spaceGroup:Fm-3m,id:mp-10899} |
| RD_704538502432_000 | computation | Reference Data From Materials Project: {formula:Al2Cd3(SiO4)3,spaceGroup:Ia-3d,id:mp-14047} |