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_930223838652_000 | computation | Reference Data From Materials Project: {formula:Gd(GeRh)2,spaceGroup:I4/mmm,id:mp-22187} |
| RD_930262273125_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P-62m,id:mp-760418} |
| RD_930294243748_000 | computation | Reference Data From Materials Project: {formula:BaCr10O15,spaceGroup:Cmce,id:mp-19500} |
| RD_930331298063_000 | computation | Reference Data From Materials Project: {formula:Sr3UO6,spaceGroup:P2_1/c,id:mp-3956} |
| RD_930337244164_000 | computation | Reference Data From Materials Project: {formula:NaAlH24(SO10)2,spaceGroup:Pa3,id:mp-24046} |
| RD_930340440904_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-779487} |
| RD_930355078326_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:I-42m,id:mp-760415} |
| RD_930362335145_000 | computation | Reference Data From Materials Project: {formula:Rb2PdF6,spaceGroup:Fm-3m,id:mp-14088} |
| RD_930405498886_000 | computation | Reference Data From Materials Project: {formula:SmMgRh2,spaceGroup:Fm-3m,id:mp-867240} |
| RD_930419427434_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-777302} |
| RD_930449035802_000 | computation | Reference Data From Materials Project: {formula:RbNb4Cl11,spaceGroup:Pcmm,id:mp-30107} |
| RD_930458663833_000 | computation | Reference Data From Materials Project: {formula:CaNdZn2,spaceGroup:Fm-3m,id:mp-866220} |
| RD_930470169549_000 | computation | Reference Data From Materials Project: {formula:NdO2,spaceGroup:Fm-3m,id:mp-754125} |
| RD_930482513278_000 | computation | FeNi 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_930492859077_000 | computation | Reference Data From Materials Project: {formula:Yb2LiGa,spaceGroup:Fm-3m,id:mp-864753} |
| RD_930545552482_000 | computation | Reference Data From Materials Project: {formula:P(HO)3,spaceGroup:Pna2_1,id:mp-625231} |
| RD_930546393227_000 | computation | Na in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_930571083411_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_558972740339_000 and ClusterEnergyAndForces_6atom_Si__TE_558972740339_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_930583660583_000 | computation | Reference Data From Materials Project: {formula:TaMn2Ge,spaceGroup:Fm-3m,id:mp-863250} |
| RD_930606899438_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-685184} |
| RD_930627439270_000 | computation | Reference Data From Materials Project: {formula:Ba3La7Mn2(Co4O15)2,spaceGroup:P2/m,id:mp-694945} |
| RD_930630175592_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-780158} |
| RD_930634727503_000 | computation | Reference Data From Materials Project: {formula:YRh,spaceGroup:Pm-3m,id:mp-191} |
| RD_930645520896_000 | computation | Reference Data From Materials Project: {formula:HoSi2Rh3,spaceGroup:P6/mmm,id:mp-571071} |
| RD_930655512251_000 | computation | Reference Data From Materials Project: {formula:MgTe(PbO3)2,spaceGroup:Fm-3m,id:mp-21309} |
| RD_930675155740_000 | computation | Reference Data From Materials Project: {formula:Sb3Ir,spaceGroup:Im3,id:mp-1239} |
| RD_930687559762_000 | computation | Reference Data From Materials Project: {formula:HoHg,spaceGroup:Pm-3m,id:mp-1092} |
| RD_930693638943_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_690749330767_000 and ClusterEnergyAndForces_4atom_Si__TE_690749330767_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_930698854586_000 | computation | Reference Data From Materials Project: {formula:Li3V5O14,spaceGroup:P31m,id:mp-770775} |
| RD_930703680055_000 | computation | Reference Data From Materials Project: {formula:Sc2Mn2O7,spaceGroup:Fd-3m,id:mp-19674} |
| RD_930718776436_000 | computation | Reference Data From Materials Project: {formula:Hg9P5I6,spaceGroup:P2_1/c,id:mp-569421} |
| RD_930734180447_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764678} |
| RD_930737500403_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:Pbc2_1,id:mp-773435} |
| RD_930744687503_000 | computation | Reference Data From Materials Project: {formula:RbTmS2,spaceGroup:R-3m,id:mp-9368} |
| RD_930765650294_000 | computation | Reference Data From Materials Project: {formula:Fe9Cu3O16,spaceGroup:Pmm2,id:mp-868046} |
| RD_930823168880_000 | computation | Reference Data From Materials Project: {formula:NaCaNb2O6F,spaceGroup:Imma,id:mp-42255} |
| RD_930851875193_000 | computation | Reference Data From Materials Project: {formula:K3UF3,spaceGroup:P1,id:mp-675943} |
| RD_930856811254_000 | computation | Reference Data From Materials Project: {formula:Sr2GdReO6,spaceGroup:Fm-3m,id:mp-13936} |
| RD_930866915458_000 | computation | Reference Data From Materials Project: {formula:YbH2,spaceGroup:Pnma,id:mp-864603} |
| RD_930886763450_000 | computation | Reference Data From Materials Project: {formula:RbPbF3,spaceGroup:Pm-3m,id:mp-21043} |
| RD_930892536353_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb2Ni3O16,spaceGroup:Cm,id:mp-771559} |
| RD_930896217556_000 | computation | Reference Data From Materials Project: {formula:MgF2,spaceGroup:P4_2/mnm,id:mp-1249} |
| RD_930911725356_000 | computation | Reference Data From Materials Project: {formula:CaLaMn2O6,spaceGroup:P2_1mn,id:mp-39689} |
| RD_930915342027_000 | computation | Reference Data From Materials Project: {formula:RuSe2,spaceGroup:Pa3,id:mp-1922} |
| RD_930938790203_000 | computation | Reference Data From Materials Project: {formula:Li2TlAu,spaceGroup:F-43m,id:mp-30406} |
| RD_930939699996_000 | computation | Reference Data From Materials Project: {formula:Mg2Pt,spaceGroup:I4/mcm,id:mp-13208} |
| RD_930955743403_000 | computation | Reference Data From Materials Project: {formula:MgInBr3,spaceGroup:Pmnb,id:mp-29483} |
| RD_930958992896_000 | computation | Reference Data From Materials Project: {formula:Sr5(IrO3)6,spaceGroup:Im3,id:mp-766034} |
| RD_930964078262_000 | computation | OV in AFLOW crystal prototype A2B_tP48_130_2g_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_930974111570_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:P1,id:mp-850930} |
| RD_930980189761_000 | computation | Reference Data From Materials Project: {formula:Sb6S2O15,spaceGroup:Ccc2,id:mp-27229} |
| RD_930988151398_000 | computation | Reference Data From Materials Project: {formula:La2SO2,spaceGroup:P-3m1,id:mp-4511} |
| RD_930990092131_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_930991194874_000 | computation | Reference Data From Materials Project: {formula:YSe,spaceGroup:Fm-3m,id:mp-2637} |
| RD_931035906125_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_322,id:mp-778591} |
| RD_931046009580_000 | computation | Reference Data From Materials Project: {formula:ZnH2(SO4)2,spaceGroup:P2_1/c,id:mp-24502} |
| RD_931046777861_000 | computation | Reference Data From Materials Project: {formula:CsTaPS6,spaceGroup:P2_1/c,id:mp-555592} |
| RD_931048245267_000 | computation | Reference Data From Materials Project: {formula:SmCuP2,spaceGroup:I4/mmm,id:mp-8287} |
| RD_931058516155_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn2O7,spaceGroup:Fd-3m,id:mp-769921} |
| RD_931059870311_000 | computation | Reference Data From Materials Project: {formula:Cu2O3,spaceGroup:P2_1/c,id:mp-755040} |
| RD_931096509538_000 | computation | Reference Data From Materials Project: {formula:CaCrO3,spaceGroup:Pbnm,id:mp-24909} |
| RD_931106302296_000 | computation | Reference Data From Materials Project: {formula:Li6V5(P2O7)4,spaceGroup:P-1,id:mp-765903} |
| RD_931125154085_000 | computation | Reference Data From Materials Project: {formula:TiPtPb,spaceGroup:F-43m,id:mp-961705} |
| RD_931151270649_000 | computation | Reference Data From Materials Project: {formula:Sm2TeO2,spaceGroup:I4/mmm,id:mp-16033} |
| RD_931154997466_000 | computation | Reference Data From Materials Project: {formula:EuBPd3,spaceGroup:Pm-3m,id:mp-20040} |
| RD_931158753353_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(GeO3)3,spaceGroup:P6_3/m,id:mp-16805} |
| RD_931170560466_000 | computation | Reference Data From Materials Project: {formula:Al2P3H9(CO3)3,spaceGroup:P31c,id:mp-556858} |
| RD_931181020808_000 | computation | Reference Data From Materials Project: {formula:LiSbPHO5,spaceGroup:P-1,id:mp-755185} |
| RD_931187205524_000 | computation | OTi in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_931188066300_000 | computation | Reference Data From Materials Project: {formula:Li2H2Pd,spaceGroup:I4/mmm,id:mp-644389} |
| RD_931191247170_000 | computation | Reference Data From Materials Project: {formula:K4I2O9,spaceGroup:P6_3/mmc,id:mp-27764} |
| RD_931205692794_000 | computation | Reference Data From Materials Project: {formula:Sr3Y2(GeO4)3,spaceGroup:Ia-3d,id:mp-15103} |
| RD_931237186360_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:P2_1/c,id:mp-778595} |
| RD_931241721688_000 | computation | Reference Data From Materials Project: {formula:Ba8LiTa7O24,spaceGroup:P3m1,id:mp-772523} |
| RD_931245532861_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764587} |
| RD_931250781715_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-762669} |
| RD_931275363542_000 | computation | Reference Data From Materials Project: {formula:Na3Sb3(AsO7)2,spaceGroup:P2_1/c,id:mp-556577} |
| RD_931308675524_000 | computation | Reference Data From Materials Project: {formula:BaTa2O6,spaceGroup:P6/mmm,id:mp-561103} |
| RD_931314205020_000 | computation | Reference Data From Materials Project: {formula:LiCrFeO4,spaceGroup:P4_322,id:mp-775048} |
| RD_931321550420_000 | computation | Reference Data From Materials Project: {formula:GdPPt,spaceGroup:P-6m2,id:mp-16340} |
| RD_931328821190_000 | computation | Reference Data From Materials Project: {formula:Nd2Ru2O7,spaceGroup:Fd-3m,id:mp-19930} |
| RD_931329018802_000 | computation | Reference Data From Materials Project: {formula:TiMn2O4,spaceGroup:P4_322,id:mp-554528} |
| RD_931330357851_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:P2_1/m,id:mp-752734} |
| RD_931330852198_000 | computation | Reference Data From Materials Project: {formula:GdTl3,spaceGroup:Pm-3m,id:mp-20503} |
| RD_931340429735_000 | computation | BrCs 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': 0} |
| RD_931354222761_000 | computation | Reference Data From Materials Project: {formula:Na(Cu3O4)2,spaceGroup:Fm-3m,id:mp-758835} |
| RD_931390861887_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-769488} |
| RD_931443896667_000 | computation | Reference Data From Materials Project: {formula:AuCN,spaceGroup:P6mm,id:mp-29196} |
| RD_931465765182_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_931496734645_000 | computation | Reference Data From Materials Project: {formula:Cu2SbO5,spaceGroup:P1,id:mp-622628} |
| RD_931504633232_000 | computation | Reference Data From Materials Project: {formula:La2PI2,spaceGroup:P-3m1,id:mp-571647} |
| RD_931509612221_000 | computation | Reference Data From Materials Project: {formula:BaBePO4F,spaceGroup:Cc,id:mp-754604} |
| RD_931556793367_000 | computation | Reference Data From Materials Project: {formula:BaY3Cl11,spaceGroup:P2_12_12_1,id:mp-768974} |
| RD_931565759803_000 | computation | Reference Data From Materials Project: {formula:K2TeCl6,spaceGroup:Fm-3m,id:mp-569149} |
| RD_931593889478_000 | computation | Reference Data From Materials Project: {formula:Li2Ti7Nb6O30,spaceGroup:P3,id:mp-759382} |
| RD_931637582778_000 | computation | Reference Data From Materials Project: {formula:Ru3Ir,spaceGroup:P6_3/mmc,id:mp-862620} |
| RD_931642360944_000 | computation | Reference Data From Materials Project: {formula:Ce(IO3)2,spaceGroup:P2_1/c,id:mp-778759} |
| RD_931647983120_000 | computation | Reference Data From Materials Project: {formula:Y3AlNi8,spaceGroup:P6_3/mmc,id:mp-13096} |
| RD_931666715974_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn4,spaceGroup:P6_3/mcm,id:mp-510691} |
| RD_931668060821_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho(CuO2)3,spaceGroup:P4/mmm,id:mp-616166} |
| RD_931674940494_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V4Cr2O18,spaceGroup:Pb2_1m,id:mp-775504} |
| RD_931684037741_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:C2/c,id:mp-763630} |
| RD_931686501249_000 | computation | Reference Data From Materials Project: {formula:TaBe2,spaceGroup:Fd-3m,id:mp-2676} |
| RD_931692180285_000 | computation | Reference Data From Materials Project: {formula:Dy3In,spaceGroup:Pm-3m,id:mp-20786} |
| RD_931704701561_000 | computation | Reference Data From Materials Project: {formula:GdNiO3,spaceGroup:Pbnm,id:mp-541919} |
| RD_931714305839_000 | computation | Reference Data From Materials Project: {formula:MnIn2O4,spaceGroup:Fd-3m,id:mp-35162} |
| RD_931725988275_000 | computation | Reference Data From Materials Project: {formula:Cu7As6(PbO12)2,spaceGroup:P-1,id:mp-554606} |
| RD_931728309420_000 | computation | Reference Data From Materials Project: {formula:ErInPd2,spaceGroup:Fm-3m,id:mp-11371} |
| RD_931729515504_000 | computation | Reference Data From Materials Project: {formula:FeCo3O8,spaceGroup:R3m,id:mp-771554} |
| RD_931789590886_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:P-3m1,id:mp-781963} |
| RD_931801285922_000 | computation | Reference Data From Materials Project: {formula:KDy(SeO4)2,spaceGroup:Pc2_1n,id:mp-555816} |
| RD_931817427939_000 | computation | Reference Data From Materials Project: {formula:Al6Bi24Cl23,spaceGroup:P1,id:mp-686476} |
| RD_931840662958_000 | computation | Reference Data From Materials Project: {formula:Ti2ReOs,spaceGroup:Fm-3m,id:mp-865533} |
| RD_931856567803_000 | computation | Reference Data From Materials Project: {formula:U11O5,spaceGroup:P1,id:mp-673671} |
| RD_931866483265_000 | computation | MgO 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_931903600641_000 | computation | Reference Data From Materials Project: {formula:Ag2TeO3,spaceGroup:P2_1/c,id:mp-18068} |
| RD_931926210748_000 | computation | Reference Data From Materials Project: {formula:Na2FeBPO7,spaceGroup:P2_1/m,id:mp-771801} |
| RD_931944101623_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_931959707590_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_12_12_1,id:mp-31873} |
| RD_931973257391_000 | computation | OSi in AFLOW crystal prototype A2B_cI144_206_2de_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': 0} |
| RD_931984745947_000 | computation | Reference Data From Materials Project: {formula:CuAs2S8N8(OF7)4,spaceGroup:I4_1/a,id:mp-559978} |
| RD_931988714152_000 | computation | Reference Data From Materials Project: {formula:La8Mn9O27,spaceGroup:C2/c,id:mp-698617} |
| RD_931995664577_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pm2_1n,id:mp-765365} |
| RD_932000887047_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_932006128156_000 | computation | Reference Data From Materials Project: {formula:Al2FeCo,spaceGroup:Fm-3m,id:mp-862691} |
| RD_932011151938_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NO)2,spaceGroup:P-3m1,id:mp-22234} |
| RD_932016700547_000 | computation | Reference Data From Materials Project: {formula:SmSi3Ni,spaceGroup:Cmmm,id:mp-10283} |
| RD_932027693679_000 | computation | Reference Data From Materials Project: {formula:EuCrO3,spaceGroup:Pm-3m,id:mp-771930} |
| RD_932038229382_000 | computation | Reference Data From Materials Project: {formula:LiRu2W,spaceGroup:Fm-3m,id:mp-861666} |
| RD_932071012874_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pnma,id:mp-761397} |
| RD_932078413353_000 | computation | Reference Data From Materials Project: {formula:LiAg2F5,spaceGroup:P-1,id:mp-760273} |
| RD_932083309152_000 | computation | Reference Data From Materials Project: {formula:Hf5Ge3,spaceGroup:P6_3/mcm,id:mp-1739} |
| RD_932094057700_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:Imcb,id:mp-655353} |
| RD_932116881409_000 | computation | Reference Data From Materials Project: {formula:CsBiO2,spaceGroup:C2/c,id:mp-29506} |
| RD_932156898083_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:C2/c,id:mp-557376} |
| RD_932156944186_000 | computation | Reference Data From Materials Project: {formula:Sr21In8Pb7,spaceGroup:Fm-3m,id:mp-642281} |
| RD_932157049210_000 | computation | Reference Data From Materials Project: {formula:Ca2CdPb,spaceGroup:Fm-3m,id:mp-865167} |
| RD_932166563888_000 | computation | Reference Data From Materials Project: {formula:CePRuO,spaceGroup:P4/nmm,id:mp-21372} |
| RD_932170030272_000 | computation | Reference Data From Materials Project: {formula:Na4WO5,spaceGroup:P-1,id:mp-19334} |
| RD_932182054847_000 | computation | Reference Data From Materials Project: {formula:K3GeH3S3O2,spaceGroup:P-1,id:mp-24340} |
| RD_932187227444_000 | computation | Reference Data From Materials Project: {formula:Na2Hg3S4,spaceGroup:Pcab,id:mp-505121} |
| RD_932189591841_000 | computation | Reference Data From Materials Project: {formula:Ga5Pd,spaceGroup:I4/mcm,id:mp-30660} |
| RD_932196347941_000 | computation | BZr 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_932199045627_000 | computation | Reference Data From Materials Project: {formula:Na7Al11Si13(AgO12)4,spaceGroup:P1,id:mp-686232} |
| RD_932200974286_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_282380686272_000 and ClusterEnergyAndForces_3atom_Si__TE_282380686272_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_932211806492_000 | computation | Reference Data From Materials Project: {formula:La2SiS5,spaceGroup:P2_1/c,id:mp-558724} |
| RD_932231834844_000 | computation | Reference Data From Materials Project: {formula:PtI3,spaceGroup:C2/c,id:mp-28268} |
| RD_932233428120_000 | computation | Reference Data From Materials Project: {formula:RbBe4(BO3)3,spaceGroup:Pbnm,id:mp-556393} |
| RD_932241197846_000 | computation | Reference Data From Materials Project: {formula:MoF6,spaceGroup:Pcmn,id:mp-557259} |
| RD_932247503456_000 | computation | NU in AFLOW crystal prototype A3B2_cI80_206_e_ad (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_932249634092_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_932256921295_000 | computation | Reference Data From Materials Project: {formula:Al2RuPd,spaceGroup:Fm-3m,id:mp-862715} |
| RD_932258406548_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_12_12_1,id:mp-753939} |
| RD_932268631510_000 | computation | Reference Data From Materials Project: {formula:Ce2Co5B2,spaceGroup:P6_3/mmc,id:mp-574273} |
| RD_932302341399_000 | computation | Reference Data From Materials Project: {formula:Li12CrCo3P4(CO7)4,spaceGroup:Pm,id:mp-767859} |
| RD_932308883013_000 | computation | Reference Data From Materials Project: {formula:K3ZnNCl4O3,spaceGroup:Pnma,id:mp-559309} |
| RD_932318680676_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:Pc,id:mp-767819} |
| RD_932345411158_000 | computation | Reference Data From Materials Project: {formula:K4SnSe4,spaceGroup:Pcmn,id:mp-18132} |
| RD_932348163286_000 | computation | Reference Data From Materials Project: {formula:Rb5Ta(TlAs2)2,spaceGroup:Pcmn,id:mp-570566} |
| RD_932351014892_000 | computation | Reference Data From Materials Project: {formula:Ba4NbP4(O9F)2,spaceGroup:P-1,id:mp-695140} |
| RD_932361691317_000 | computation | Reference Data From Materials Project: {formula:LiTaRh2,spaceGroup:Fm-3m,id:mp-861951} |
| RD_932362216685_000 | computation | Reference Data From Materials Project: {formula:ErMn2,spaceGroup:P6_3/mmc,id:mp-11855} |
| RD_932365047360_000 | computation | SZn 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': 2} |
| RD_932377290518_000 | computation | CaO 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_932385569728_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sb,spaceGroup:Fm-3m,id:mp-5396} |
| RD_932387892636_000 | computation | Reference Data From Materials Project: {formula:Mg(Mo3Se4)2,spaceGroup:P1,id:mp-675743} |
| RD_932405685917_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_932420620270_000 | computation | Reference Data From Materials Project: {formula:LiP4WO13,spaceGroup:P2_12_12_1,id:mp-763403} |
| RD_932503135514_000 | computation | Reference Data From Materials Project: {formula:SrCoO3,spaceGroup:Pm-3m,id:mp-542102} |
| RD_932512395653_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1,id:mp-771592} |
| RD_932520846380_000 | computation | Reference Data From Materials Project: {formula:ZnTcMo,spaceGroup:F-43m,id:mp-631349} |
| RD_932530485484_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_932536801804_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-779390} |
| RD_932540982977_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-775820} |
| RD_932565915399_000 | computation | OTi in AFLOW crystal prototype A2B_mP12_14_2e_e (Baddeleyite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_932593719745_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P321,id:mp-867953} |
| RD_932630807259_000 | computation | Reference Data From Materials Project: {formula:TmP5O14,spaceGroup:C2/c,id:mp-15382} |
| RD_932635166230_000 | computation | Reference Data From Materials Project: {formula:Sr2AsAu,spaceGroup:Fm-3m,id:mp-867192} |
| RD_932645874000_000 | computation | NO in AFLOW crystal prototype AB2_cI36_199_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_932658354953_000 | computation | Reference Data From Materials Project: {formula:SrSbPt,spaceGroup:P-6m2,id:mp-8605} |
| RD_932671170926_000 | computation | Reference Data From Materials Project: {formula:Fe5Cu2(PO4)6,spaceGroup:P-1,id:mp-566675} |
| RD_932673367131_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:P1,id:mp-770270} |
| RD_932696657652_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P1,id:mp-778698} |
| RD_932697467552_000 | computation | Reference Data From Materials Project: {formula:Ta2Te4Br10O,spaceGroup:P-1,id:mp-560333} |
| RD_932718379934_000 | computation | Reference Data From Materials Project: {formula:LiCo3Sb(PO4)6,spaceGroup:R3,id:mp-767558} |
| RD_932721634570_000 | computation | Reference Data From Materials Project: {formula:BaV6O11,spaceGroup:Cmcm,id:mp-610232} |
| RD_932765196842_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:Pm,id:mp-777238} |
| RD_932773139224_000 | computation | GaN 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': 2} |
| RD_932779919742_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cm2m,id:mp-777629} |
| RD_932811207502_000 | computation | Reference Data From Materials Project: {formula:Sb4I2O5,spaceGroup:P2_1/c,id:mp-772282} |
| RD_932814394491_000 | computation | Reference Data From Materials Project: {formula:Na2TiFe(PO4)3,spaceGroup:P2_13,id:mp-699888} |
| RD_932820327223_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765015} |
| RD_932847459921_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_932859955930_000 | computation | Reference Data From Materials Project: {formula:LiFeNiO4,spaceGroup:Imma,id:mp-774135} |
| RD_932874064008_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:P6_3mc,id:mp-773120} |
| RD_932891456014_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-758990} |
| RD_932895043812_000 | computation | Reference Data From Materials Project: {formula:Sc2Ni,spaceGroup:Fd-3m,id:mp-867501} |
| RD_932935681918_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO3)2,spaceGroup:Pnn2,id:mp-782697} |
| RD_932972351634_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_932973976779_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557175} |
| RD_932974366788_000 | computation | Reference Data From Materials Project: {formula:Cs2MoCl6,spaceGroup:Fm-3m,id:mp-570990} |
| RD_932999433992_000 | computation | Reference Data From Materials Project: {formula:HoTaRu2,spaceGroup:Fm-3m,id:mp-866116} |
| RD_933009135734_000 | computation | Reference Data From Materials Project: {formula:Cs4PbBr6,spaceGroup:R-3c,id:mp-23436} |
| RD_933029044084_000 | computation | Reference Data From Materials Project: {formula:YMnO3,spaceGroup:P6_3cm,id:mp-19385} |
| RD_933048281258_000 | computation | Reference Data From Materials Project: {formula:HoRh2,spaceGroup:Fd-3m,id:mp-546} |
| RD_933054167145_000 | computation | Reference Data From Materials Project: {formula:K6CdTe4,spaceGroup:P6_3mc,id:mp-17698} |
| RD_933062058386_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_933063037065_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-778832} |
| RD_933075344279_000 | computation | Reference Data From Materials Project: {formula:Li24Mn11CrO36,spaceGroup:C2,id:mp-770668} |
| RD_933080566557_000 | computation | Reference Data From Materials Project: {formula:Ca(Al3Te5)2,spaceGroup:P1,id:mp-676724} |
| RD_933112145574_000 | computation | Reference Data From Materials Project: {formula:FeP3(H2O3)3,spaceGroup:Cc,id:mp-746690} |
| RD_933123233853_000 | computation | Reference Data From Materials Project: {formula:Co3BiO8,spaceGroup:R-3m,id:mp-771742} |
| RD_933135008055_000 | computation | Reference Data From Materials Project: {formula:V3S,spaceGroup:I-42m,id:mp-7945} |
| RD_933164320196_000 | computation | Reference Data From Materials Project: {formula:Li4CrSb(TeO6)2,spaceGroup:P1,id:mp-781050} |
| RD_933169091491_000 | computation | Reference Data From Materials Project: {formula:Li2MnSn3O8,spaceGroup:Ccm2_1,id:mp-695709} |
| RD_933185608778_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767865} |
| RD_933199408681_000 | computation | Reference Data From Materials Project: {formula:MgTaIr2,spaceGroup:Fm-3m,id:mp-866075} |
| RD_933208750271_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Fm-3m,id:mp-2229} |
| RD_933225853822_000 | computation | Reference Data From Materials Project: {formula:Li6MoN4,spaceGroup:P4_2/nmc,id:mp-8804} |
| RD_933267353365_000 | computation | Reference Data From Materials Project: {formula:Si2Ge3P6O25,spaceGroup:P-31c,id:mp-555982} |
| RD_933275205461_000 | computation | Reference Data From Materials Project: {formula:Li3CoO2F,spaceGroup:P-1,id:mp-764007} |
| RD_933285969634_000 | computation | Reference Data From Materials Project: {formula:V5O12,spaceGroup:C2,id:mp-774289} |
| RD_933300406509_000 | computation | Reference Data From Materials Project: {formula:Yb(CrSi)2,spaceGroup:I4/mmm,id:mp-568551} |
| RD_933304907131_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:P2_1mn,id:mp-779964} |
| RD_933305172107_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:P4_2/mnm,id:mp-569794} |
| RD_933313580649_000 | computation | Reference Data From Materials Project: {formula:V3Sb,spaceGroup:Pm-3n,id:mp-1555} |
| RD_933326398562_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-754837} |
| RD_933330332495_000 | computation | Reference Data From Materials Project: {formula:Gd3InN,spaceGroup:Pm-3m,id:mp-637378} |
| RD_933331775014_000 | computation | Reference Data From Materials Project: {formula:K2(MoSe6)3,spaceGroup:P2_1,id:mp-542749} |
| RD_933331828072_000 | computation | Reference Data From Materials Project: {formula:YbBiAu,spaceGroup:F-43m,id:mp-31142} |
| RD_933332579986_000 | computation | Reference Data From Materials Project: {formula:ZnP2,spaceGroup:P2_1/c,id:mp-1392} |
| RD_933333983099_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb2O7,spaceGroup:P3_121,id:mp-769138} |
| RD_933337301384_000 | computation | Reference Data From Materials Project: {formula:GeAsSe,spaceGroup:Pnna,id:mp-29249} |
| RD_933361114285_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Pc,id:mp-779274} |
| RD_933377643696_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_933404279317_000 | computation | Reference Data From Materials Project: {formula:Ag2HgS2,spaceGroup:P2_1/c,id:mp-9635} |
| RD_933420784795_000 | computation | Reference Data From Materials Project: {formula:Ca(MnAl2)4,spaceGroup:I4/mmm,id:mp-10878} |
| RD_933424537351_000 | computation | Reference Data From Materials Project: {formula:Gd3SbO7,spaceGroup:P-1,id:mp-779260} |
| RD_933436103343_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm2Cu2O9,spaceGroup:P-4n2,id:mp-636383} |
| RD_933438529821_000 | computation | Reference Data From Materials Project: {formula:BiI3,spaceGroup:R-3,id:mp-22849} |
| RD_933449760145_000 | computation | Reference Data From Materials Project: {formula:TlSn,spaceGroup:P4/mmm,id:mp-2556} |
| RD_933460172092_000 | computation | Reference Data From Materials Project: {formula:LiNb3Cl8,spaceGroup:Ccme,id:mp-28463} |
| RD_933474222439_000 | computation | MgO 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_933475003406_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1cn,id:mp-560821} |
| RD_933493842113_000 | computation | Reference Data From Materials Project: {formula:SrZnNi(PO4)2,spaceGroup:P-1,id:mp-565455} |
| RD_933506385298_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pmnb,id:mp-758758} |
| RD_933508694007_000 | computation | Reference Data From Materials Project: {formula:Eu(NdSe2)2,spaceGroup:I-42d,id:mp-36407} |
| RD_933516130093_000 | computation | HW in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_933516244263_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(P2O7)2,spaceGroup:P-1,id:mp-540433} |
| RD_933519384012_000 | computation | Reference Data From Materials Project: {formula:CsHgCl3,spaceGroup:P3_2,id:mp-29845} |
| RD_933519440160_000 | computation | Reference Data From Materials Project: {formula:Li5Cr4O8,spaceGroup:P2_12_12_1,id:mp-850464} |
| RD_933525478308_000 | computation | Reference Data From Materials Project: {formula:MnPH6NO5,spaceGroup:Pmn2_1,id:mp-743841} |
| RD_933538979700_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:Pm-3m,id:mp-381} |
| RD_933548704149_000 | computation | Reference Data From Materials Project: {formula:Cs(TeO3)2,spaceGroup:R-3m,id:mp-561786} |
| RD_933561323984_000 | computation | Reference Data From Materials Project: {formula:MgCo,spaceGroup:Fd-3m,id:mp-542488} |
| RD_933584346546_000 | computation | Reference Data From Materials Project: {formula:Ca4PdO6,spaceGroup:R-3c,id:mp-10299} |
| RD_933615735360_000 | computation | Reference Data From Materials Project: {formula:Co4Pb(CO)16,spaceGroup:Pccn,id:mp-653887} |
| RD_933618543916_000 | computation | Reference Data From Materials Project: {formula:V2Se3O11,spaceGroup:P2_1/c,id:mp-505318} |
| RD_933625782686_000 | computation | Reference Data From Materials Project: {formula:K2PtN4(ClO4)2,spaceGroup:P2_1/c,id:mp-669540} |
| RD_933654126374_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3O8,spaceGroup:R-3m,id:mp-772345} |
| RD_933666385807_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)3,spaceGroup:P2_1,id:mp-761746} |
| RD_933667535873_000 | computation | Reference Data From Materials Project: {formula:Ca3Al7Cu2,spaceGroup:R-3m,id:mp-10876} |
| RD_933708877702_000 | computation | Reference Data From Materials Project: {formula:Na10SrSn12,spaceGroup:I-43m,id:mp-30253} |
| RD_933730420882_000 | computation | Reference Data From Materials Project: {formula:Li9Al4,spaceGroup:C2/m,id:mp-568404} |
| RD_933742756901_000 | computation | Reference Data From Materials Project: {formula:CsNaTiO3,spaceGroup:Cmcm,id:mp-560791} |
| RD_933752708577_000 | computation | Reference Data From Materials Project: {formula:NaSr8LaTi10O30,spaceGroup:P4/mmm,id:mp-695476} |
| RD_933760890823_000 | computation | Reference Data From Materials Project: {formula:RuC3Br2O3,spaceGroup:C2/m,id:mp-649950} |
| RD_933770854444_000 | computation | Reference Data From Materials Project: {formula:Pr3CuGeSe7,spaceGroup:P6_3,id:mp-571347} |
| RD_933789562892_000 | computation | Reference Data From Materials Project: {formula:ScCl,spaceGroup:R-3m,id:mp-27507} |
| RD_933793680489_000 | computation | Reference Data From Materials Project: {formula:Sr3(RhO2)16,spaceGroup:P1,id:mp-765543} |
| RD_933825320261_000 | computation | Reference Data From Materials Project: {formula:MnV3,spaceGroup:Fm-3m,id:mp-864984} |
| RD_933826940592_000 | computation | Reference Data From Materials Project: {formula:KZnAs,spaceGroup:P-6m2,id:mp-15687} |
| RD_933851980801_000 | computation | Reference Data From Materials Project: {formula:YbPrZn2,spaceGroup:Fm-3m,id:mp-865997} |
| RD_933853101142_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-767347} |
| RD_933877998204_000 | computation | Reference Data From Materials Project: {formula:LaBRh3,spaceGroup:Pm-3m,id:mp-3088} |
| RD_933883754630_000 | computation | Reference Data From Materials Project: {formula:In2ReB,spaceGroup:Fm-3m,id:mp-631547} |
| RD_933888754548_000 | computation | Reference Data From Materials Project: {formula:Tl8Sb21As19(PbS17)4,spaceGroup:P1,id:mp-581586} |
| RD_933896408448_000 | computation | Ne 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_933902697267_000 | computation | Reference Data From Materials Project: {formula:Li2MnCrO4,spaceGroup:I-4m2,id:mp-773308} |
| RD_933923322210_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_238242252374_000 and ClusterEnergyAndForces_7atom_Si__TE_238242252374_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_933923507040_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:Pbma,id:mp-637242} |
| RD_933925326466_000 | computation | NiTi 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_933926079324_000 | computation | Reference Data From Materials Project: {formula:Li10Mn2Fe3Co3O16,spaceGroup:P1,id:mp-777706} |
| RD_933936072828_000 | computation | Reference Data From Materials Project: {formula:NaBr,spaceGroup:Fm-3m,id:mp-22916} |
| RD_933940175069_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:R32,id:mp-676851} |
| RD_933943494154_000 | computation | Reference Data From Materials Project: {formula:Tl3BS3,spaceGroup:P2_1/m,id:mp-29337} |
| RD_933961489852_000 | computation | Reference Data From Materials Project: {formula:DyNbO4,spaceGroup:C2/m,id:mp-768227} |
| RD_934001676800_000 | computation | Reference Data From Materials Project: {formula:Sn2Mo,spaceGroup:P6_222,id:mp-30047} |
| RD_934008160913_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:P2_13,id:mp-557203} |
| RD_934028533017_000 | computation | Reference Data From Materials Project: {formula:Si2H2S3,spaceGroup:P-42_1c,id:mp-28090} |
| RD_934030968880_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P4_2/n,id:mp-572537} |
| RD_934039938775_000 | computation | Reference Data From Materials Project: {formula:SrCe2O4,spaceGroup:Pnam,id:mp-770812} |
| RD_934047132696_000 | computation | HO in AFLOW crystal prototype A2B_mP36_4_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_934074520020_000 | computation | Reference Data From Materials Project: {formula:Ni2Sn4Au,spaceGroup:R-3m,id:mp-568925} |
| RD_934075849163_000 | computation | Reference Data From Materials Project: {formula:NbVO5,spaceGroup:P4/n,id:mp-769887} |
| RD_934080963247_000 | computation | Reference Data From Materials Project: {formula:NaH2CSO4F3,spaceGroup:Pmnb,id:mp-601202} |
| RD_934084726831_000 | computation | Reference Data From Materials Project: {formula:NaBPt3,spaceGroup:P6/mmm,id:mp-28614} |
| RD_934098016242_000 | computation | Reference Data From Materials Project: {formula:V3O5,spaceGroup:P2/c,id:mp-622497} |
| RD_934100337905_000 | computation | Reference Data From Materials Project: {formula:Ba4LiNb3O12,spaceGroup:Pmcn,id:mp-774715} |
| RD_934120851250_000 | computation | Reference Data From Materials Project: {formula:In2(MoO4)3,spaceGroup:P2_1/c,id:mp-705134} |
| RD_934135041338_000 | computation | Reference Data From Materials Project: {formula:Yb3Si5,spaceGroup:P-62m,id:mp-349} |
| RD_934136694789_000 | computation | Reference Data From Materials Project: {formula:Li2Bi(BO3)2,spaceGroup:P2_1/c,id:mp-768437} |
| RD_934140923721_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/c,id:mp-669426} |
| RD_934168796358_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pna2_1,id:mp-757349} |
| RD_934192549802_000 | computation | Reference Data From Materials Project: {formula:KSe,spaceGroup:P-62m,id:mp-9268} |
| RD_934212876631_000 | computation | Reference Data From Materials Project: {formula:As,spaceGroup:Pm-3m,id:mp-10} |
| RD_934221159274_000 | computation | Reference Data From Materials Project: {formula:K2SbF5,spaceGroup:P2_1/c,id:mp-613569} |
| RD_934223950107_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:P2_1/c,id:mp-763585} |
| RD_934227852519_000 | computation | Reference Data From Materials Project: {formula:PmMg,spaceGroup:Pm-3m,id:mp-569593} |
| RD_934233399891_000 | computation | Reference Data From Materials Project: {formula:Np,spaceGroup:Im-3m,id:mp-10207} |
| RD_934281317242_000 | computation | Reference Data From Materials Project: {formula:H2SO4,spaceGroup:Cc,id:mp-625474} |
| RD_934283671145_000 | computation | Reference Data From Materials Project: {formula:LiScAu2,spaceGroup:Fm-3m,id:mp-862815} |
| RD_934311989384_000 | computation | Reference Data From Materials Project: {formula:KRb2TiF6,spaceGroup:Fm-3m,id:mp-6074} |
| RD_934334740766_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb,spaceGroup:Pm-3n,id:mp-2053} |
| RD_934337092510_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-764599} |
| RD_934381274534_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_934390611803_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_934397937239_000 | computation | Reference Data From Materials Project: {formula:Eu(Cu2Sn)2,spaceGroup:I4/mcm,id:mp-574507} |
| RD_934405532072_000 | computation | Rb in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_934433834166_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:P2_1/c,id:mp-645158} |
| RD_934448528078_000 | computation | Reference Data From Materials Project: {formula:Li7V16(PO4)24,spaceGroup:P1,id:mp-850007} |
| RD_934453050362_000 | computation | Reference Data From Materials Project: {formula:KGaO2,spaceGroup:Pbca,id:mp-679975} |
| RD_934484586181_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-12350} |
| RD_934500564587_000 | computation | Reference Data From Materials Project: {formula:Tc2As3,spaceGroup:P-1,id:mp-8886} |
| RD_934502761437_000 | computation | Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:P-1,id:mp-752432} |
| RD_934504169614_000 | computation | Reference Data From Materials Project: {formula:CoH8(BrO2)2,spaceGroup:P2_1/c,id:mp-25494} |
| RD_934521186692_000 | computation | Reference Data From Materials Project: {formula:K8Ti5P2(O4F11)2,spaceGroup:P2_1/c,id:mp-684010} |
| RD_934531313397_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-558564} |
| RD_934531636202_000 | computation | Reference Data From Materials Project: {formula:RbGeI3,spaceGroup:Pm-3m,id:mp-571458} |
| RD_934540255614_000 | computation | Reference Data From Materials Project: {formula:LiNi2O3,spaceGroup:C2/c,id:mp-767992} |
| RD_934549416474_000 | computation | Reference Data From Materials Project: {formula:Ba(MgAs)2,spaceGroup:P-3m1,id:mp-8280} |
| RD_934556588141_000 | computation | Reference Data From Materials Project: {formula:PmAgAu2,spaceGroup:Fm-3m,id:mp-862872} |
| RD_934581078622_000 | computation | Reference Data From Materials Project: {formula:Na3CeF7,spaceGroup:Cm,id:mp-38102} |
| RD_934604261169_000 | computation | Reference Data From Materials Project: {formula:CsTiAsO5,spaceGroup:Pc2_1n,id:mp-541956} |
| RD_934609218571_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:P2_13,id:mp-1483} |
| RD_934636462877_000 | computation | HMg in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_934654908241_000 | computation | Reference Data From Materials Project: {formula:Ca(BO2)2,spaceGroup:Pbna,id:mp-3417} |
| RD_934674971389_000 | computation | Reference Data From Materials Project: {formula:Ho2CuO4,spaceGroup:Cmce,id:mp-754263} |
| RD_934679635788_000 | computation | Reference Data From Materials Project: {formula:FeSb3(PO4)6,spaceGroup:R3,id:mp-774425} |
| RD_934683691038_000 | computation | Reference Data From Materials Project: {formula:VBiO4,spaceGroup:I4_1/a,id:mp-25122} |
| RD_934687009841_000 | computation | Reference Data From Materials Project: {formula:Li2CoCl4,spaceGroup:Cmmm,id:mp-22980} |
| RD_934692172680_000 | computation | Reference Data From Materials Project: {formula:Ho3Al5O12,spaceGroup:Ia-3d,id:mp-14388} |
| RD_934697014862_000 | computation | Reference Data From Materials Project: {formula:SrNd2O4,spaceGroup:Pnma,id:mp-755405} |
| RD_934698050652_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Nb2O10,spaceGroup:P-1,id:mp-773226} |
| RD_934704812054_000 | computation | Reference Data From Materials Project: {formula:TlPt,spaceGroup:P6/mmm,id:mp-11553} |
| RD_934705885198_000 | computation | Reference Data From Materials Project: {formula:K3Bi(AsSe2)6,spaceGroup:P-3,id:mp-865961} |
| RD_934734708190_000 | computation | Reference Data From Materials Project: {formula:RbCr5S8,spaceGroup:C2/m,id:mp-7295} |
| RD_934753030912_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_934763722728_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-776013} |
| RD_934769277998_000 | computation | Reference Data From Materials Project: {formula:Ta2CuO6,spaceGroup:P4_2/mnm,id:mp-22010} |
| RD_934772989283_000 | computation | Reference Data From Materials Project: {formula:Na2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-21259} |
| RD_934776224192_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:P6_3/mmc,id:mp-2346} |
| RD_934783202689_000 | computation | Reference Data From Materials Project: {formula:LuCo3B2,spaceGroup:P6/mmm,id:mp-15709} |
| RD_934788007008_000 | computation | Reference Data From Materials Project: {formula:Li17Sn4,spaceGroup:F-43m,id:mp-573471} |
| RD_934792317441_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P1,id:mp-626299} |
| RD_934825922940_000 | computation | Reference Data From Materials Project: {formula:HoVO3,spaceGroup:Pbnm,id:mp-19024} |
| RD_934840441778_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3O6,spaceGroup:C2/m,id:mp-760539} |
| RD_934865547189_000 | computation | BrK 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_934882654384_000 | computation | Reference Data From Materials Project: {formula:Na2LiBe2F7,spaceGroup:P-42_1m,id:mp-12240} |
| RD_934883021872_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl2(PO4)3,spaceGroup:P2_1/c,id:mp-559610} |
| RD_934888959052_000 | computation | Reference Data From Materials Project: {formula:V2Bi4O11,spaceGroup:P1,id:mp-743557} |
| RD_934892224856_000 | computation | Reference Data From Materials Project: {formula:Na5LiNi2P2(CO7)2,spaceGroup:Pm,id:mp-770324} |
| RD_934898871987_000 | computation | Reference Data From Materials Project: {formula:Co21(B3Sb)2,spaceGroup:Fm-3m,id:mp-505544} |
| RD_934907640437_000 | computation | Reference Data From Materials Project: {formula:H2Pb4C(Cl3O2)2,spaceGroup:P2_1/m,id:mp-734875} |
| RD_934920754247_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:Pa3,id:mp-10844} |
| RD_934950405105_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_934978038402_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_934989185472_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:Pcmn,id:mp-850469} |
| RD_934991937434_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:R-3,id:mp-7} |
| RD_934993123817_000 | computation | Reference Data From Materials Project: {formula:LiCoH8(CO5)2,spaceGroup:Cc,id:mp-763245} |
| RD_935019237063_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:P6_3mc,id:mp-8882} |
| RD_935032421185_000 | computation | Reference Data From Materials Project: {formula:ScUTc2,spaceGroup:Fm-3m,id:mp-867858} |
| RD_935035653425_000 | computation | Reference Data From Materials Project: {formula:PrHfO3,spaceGroup:Pnma,id:mp-755462} |
| RD_935045887444_000 | computation | Reference Data From Materials Project: {formula:Sm11(CoB)40,spaceGroup:P-42_1c,id:mp-649331} |
| RD_935064752637_000 | computation | Reference Data From Materials Project: {formula:K5Se3,spaceGroup:I4/m,id:mp-755633} |
| RD_935086534494_000 | computation | Reference Data From Materials Project: {formula:HoCu,spaceGroup:Pm-3m,id:mp-1971} |
| RD_935094440253_000 | computation | Reference Data From Materials Project: {formula:La3U(ClO2)3,spaceGroup:P6_3/m,id:mp-554303} |
| RD_935105353576_000 | computation | Reference Data From Materials Project: {formula:TcOF4,spaceGroup:P6_3/m,id:mp-27477} |
| RD_935120161123_000 | computation | Reference Data From Materials Project: {formula:Ho5Ni19P12,spaceGroup:P-62m,id:mp-16375} |
| RD_935139990083_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:C2,id:mp-764253} |
| RD_935142182863_000 | computation | Reference Data From Materials Project: {formula:Li(SiNi)6,spaceGroup:P6/mmm,id:mp-15950} |
| RD_935145643325_000 | computation | Reference Data From Materials Project: {formula:Li11V12(CuO4)12,spaceGroup:C2/m,id:mp-775500} |
| RD_935147118275_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P-1,id:mp-762843} |
| RD_935149632208_000 | computation | Reference Data From Materials Project: {formula:Bi34Ir3Br37,spaceGroup:P1,id:mp-680086} |
| RD_935165220542_000 | computation | Reference Data From Materials Project: {formula:Ca3GeO,spaceGroup:Imma,id:mp-17193} |
| RD_935202030267_000 | computation | Reference Data From Materials Project: {formula:ScRh3,spaceGroup:Pm-3m,id:mp-635} |
| RD_935212935903_000 | computation | Reference Data From Materials Project: {formula:Co4B6O13,spaceGroup:I-43m,id:mp-19343} |
| RD_935217314744_000 | computation | Reference Data From Materials Project: {formula:ScGeRu,spaceGroup:P-62m,id:mp-9223} |
| RD_935218801976_000 | computation | Reference Data From Materials Project: {formula:LuReTc2,spaceGroup:Fm-3m,id:mp-865969} |
| RD_935224943740_000 | computation | Reference Data From Materials Project: {formula:La3SiCuS7,spaceGroup:P6_3,id:mp-504650} |
| RD_935225370180_000 | computation | Reference Data From Materials Project: {formula:Ba2LaReO6,spaceGroup:Fm-3m,id:mp-20958} |
| RD_935225737015_000 | computation | Reference Data From Materials Project: {formula:TaTiMn2,spaceGroup:Fm-3m,id:mp-867821} |
| RD_935229039909_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)4,spaceGroup:C2/m,id:mp-850106} |
| RD_935245338453_000 | computation | Reference Data From Materials Project: {formula:YRh,spaceGroup:Pm-3m,id:mp-191} |
| RD_935247875643_000 | computation | Reference Data From Materials Project: {formula:K3Nb7O19,spaceGroup:P-1,id:mp-758004} |
| RD_935255580586_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO,spaceGroup:Pnam,id:mp-11649} |
| RD_935266082203_000 | computation | Reference Data From Materials Project: {formula:NaP2H5O8,spaceGroup:P2_1/c,id:mp-505701} |
| RD_935305382904_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:P-1,id:mp-540071} |
| RD_935306819256_000 | computation | Reference Data From Materials Project: {formula:EuF3,spaceGroup:Pbnm,id:mp-19908} |
| RD_935337694685_000 | computation | Reference Data From Materials Project: {formula:K2Ge2Se5,spaceGroup:P2_1/m,id:mp-29388} |
| RD_935346334751_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_935346512403_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:Ibmm,id:mp-673845} |
| RD_935358076549_000 | computation | Reference Data From Materials Project: {formula:CrF4,spaceGroup:C2/c,id:mp-704123} |
| RD_935378553219_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-762983} |
| RD_935383077062_000 | computation | Reference Data From Materials Project: {formula:BaSbTe3,spaceGroup:P2_12_12_1,id:mp-18291} |
| RD_935392313011_000 | computation | Reference Data From Materials Project: {formula:TbB6,spaceGroup:Pm-3m,id:mp-12763} |
| RD_935420070036_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_935426136740_000 | computation | Reference Data From Materials Project: {formula:Mn7P12WO48,spaceGroup:P1,id:mp-851021} |
| RD_935470423858_000 | computation | Reference Data From Materials Project: {formula:Li2Sb,spaceGroup:P-62c,id:mp-9563} |
| RD_935489616007_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Br2O9,spaceGroup:P6_3/mmc,id:mp-558725} |
| RD_935496705863_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-33335} |
| RD_935498997027_000 | computation | Reference Data From Materials Project: {formula:Yb2AgRh,spaceGroup:Fm-3m,id:mp-866206} |
| RD_935503264074_000 | computation | Reference Data From Materials Project: {formula:TlCuS2,spaceGroup:I-42d,id:mp-14089} |
| RD_935511963740_000 | computation | Reference Data From Materials Project: {formula:TiMnO4,spaceGroup:I-4m2,id:mp-775296} |
| RD_935555843983_000 | computation | Reference Data From Materials Project: {formula:P3H11N4O9,spaceGroup:P-1,id:mp-695955} |
| RD_935576765646_000 | computation | Reference Data From Materials Project: {formula:Ag7NO11,spaceGroup:R3m,id:mp-34787} |
| RD_935579634029_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:Cc,id:mp-777483} |
| RD_935579719992_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:C2,id:mp-763661} |
| RD_935584859354_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_935621988561_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-767952} |
| RD_935626464458_000 | computation | Reference Data From Materials Project: {formula:Cu2H3ClO3,spaceGroup:R-3m,id:mp-642737} |
| RD_935630744673_000 | computation | Reference Data From Materials Project: {formula:CuTeO3,spaceGroup:Pcmn,id:mp-4320} |
| RD_935666316951_000 | computation | Reference Data From Materials Project: {formula:MnFeH14O7F5,spaceGroup:C2/c,id:mp-744767} |
| RD_935678649960_000 | computation | Reference Data From Materials Project: {formula:PrCrGe3,spaceGroup:P6_3/mmc,id:mp-13007} |
| RD_935681729616_000 | computation | NiO 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': 2} |
| RD_935692374735_000 | computation | Reference Data From Materials Project: {formula:CrGeRh,spaceGroup:F-43m,id:mp-961725} |
| RD_935695374767_000 | computation | Reference Data From Materials Project: {formula:Rb3Ti3(PO4)5,spaceGroup:Pc2_1b,id:mp-6390} |
| RD_935699409305_000 | computation | Reference Data From Materials Project: {formula:Co9Se8,spaceGroup:Fm-3m,id:mp-22745} |
| RD_935707592154_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Fm-3m,id:mp-550893} |
| RD_935716329452_000 | computation | Reference Data From Materials Project: {formula:Ag2Cl3,spaceGroup:R-3c,id:mp-864635} |
| RD_935716927064_000 | computation | Reference Data From Materials Project: {formula:Li5V3Cu(PO4)4,spaceGroup:Cm,id:mp-765370} |
| RD_935717977117_000 | computation | Reference Data From Materials Project: {formula:MnSe2,spaceGroup:Pa3,id:mp-21321} |
| RD_935755003133_000 | computation | BeO 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_935770336720_000 | computation | Reference Data From Materials Project: {formula:RbSm(PO3)4,spaceGroup:C2/c,id:mp-18255} |
| RD_935770521902_000 | computation | Reference Data From Materials Project: {formula:Be3Zn4Si3SO12,spaceGroup:P-43n,id:mp-6856} |
| RD_935785893121_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_935797228527_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2FeO6,spaceGroup:Cmce,id:mp-774086} |
| RD_935840888630_000 | computation | Reference Data From Materials Project: {formula:ScIn3,spaceGroup:Pm-3m,id:mp-20539} |
| RD_935902080046_000 | computation | Reference Data From Materials Project: {formula:CuH10SO9,spaceGroup:P-1,id:mp-720417} |
| RD_935903356010_000 | computation | Reference Data From Materials Project: {formula:US2,spaceGroup:Pmnb,id:mp-639} |
| RD_935904537017_000 | computation | Reference Data From Materials Project: {formula:Na6S2O9,spaceGroup:Fm-3m,id:mp-16180} |
| RD_935911885641_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ho, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10765) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_935916930994_000 | computation | Reference Data From Materials Project: {formula:Ge5F12,spaceGroup:P2_1/c,id:mp-27342} |
| RD_935923361581_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-34330} |
| RD_935924321714_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764940} |
| RD_935927356272_000 | computation | Reference Data From Materials Project: {formula:Li11Fe3B24(PbO24)2,spaceGroup:P1,id:mp-694909} |
| RD_935942562551_000 | computation | Reference Data From Materials Project: {formula:Pr7FeI12,spaceGroup:R-3,id:mp-638650} |
| RD_935958571929_000 | computation | Reference Data From Materials Project: {formula:LaCoO3,spaceGroup:R-3c,id:mp-19051} |
| RD_936012233609_000 | computation | Reference Data From Materials Project: {formula:Li5V4(PO4)6,spaceGroup:Pc,id:mp-771281} |
| RD_936013340613_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:P-1,id:mp-764350} |
| RD_936015181358_000 | computation | Reference Data From Materials Project: {formula:GaAg2,spaceGroup:P-62m,id:mp-578} |
| RD_936020024032_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-763583} |
| RD_936025603263_000 | computation | Reference Data From Materials Project: {formula:K3Cu(NO3)5,spaceGroup:P2_1/c,id:mp-559099} |
| RD_936026528019_000 | computation | Reference Data From Materials Project: {formula:K2NaVOF5,spaceGroup:I4mm,id:mp-690635} |
| RD_936036343509_000 | computation | Reference Data From Materials Project: {formula:Tl4HgBr6,spaceGroup:P4/mnc,id:mp-27293} |
| RD_936038832002_000 | computation | Reference Data From Materials Project: {formula:CeH2,spaceGroup:Fm-3m,id:mp-505569} |
| RD_936046632131_000 | computation | Reference Data From Materials Project: {formula:SmInRh2,spaceGroup:Fm-3m,id:mp-867978} |
| RD_936124750145_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:C2/c,id:mp-687212} |
| RD_936125001256_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767894} |
| RD_936150691598_000 | computation | Reference Data From Materials Project: {formula:Li11Mn12(BO3)12,spaceGroup:P1,id:mp-768040} |
| RD_936157518933_000 | computation | Reference Data From Materials Project: {formula:MgH2SO5,spaceGroup:C2/c,id:mp-24041} |
| RD_936200631949_000 | computation | Reference Data From Materials Project: {formula:Rb2(NbCl3)3,spaceGroup:C2/m,id:mp-22976} |
| RD_936201328731_000 | computation | Reference Data From Materials Project: {formula:La3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30513} |
| RD_936207419227_000 | computation | Reference Data From Materials Project: {formula:TeAuI,spaceGroup:P2_1/c,id:mp-27741} |
| RD_936222809147_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:P6_3/mmc,id:mp-1682} |
| RD_936228319481_000 | computation | HPd 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': 2} |
| RD_936261969927_000 | computation | Reference Data From Materials Project: {formula:Ba2Co(PO4)2,spaceGroup:P2_1/c,id:mp-505731} |
| RD_936264306726_000 | computation | Reference Data From Materials Project: {formula:GdTlS2,spaceGroup:R-3m,id:mp-557655} |
| RD_936288903394_000 | computation | Reference Data From Materials Project: {formula:NaZn(PO3)3,spaceGroup:I-43d,id:mp-560174} |
| RD_936289408360_000 | computation | Reference Data From Materials Project: {formula:Nb6Cd(Br8O9)2,spaceGroup:Fd-3m,id:mp-868020} |
| RD_936294203456_000 | computation | Reference Data From Materials Project: {formula:UCl4,spaceGroup:I4_1/amd,id:mp-23235} |
| RD_936296427024_000 | computation | Reference Data From Materials Project: {formula:HfCo2,spaceGroup:Fd-3m,id:mp-2337} |
| RD_936319220825_000 | computation | Reference Data From Materials Project: {formula:La(AsPd)2,spaceGroup:I4/mmm,id:mp-571434} |
| RD_936343631561_000 | computation | Reference Data From Materials Project: {formula:V2P2H6PbO14,spaceGroup:Cc,id:mp-744989} |
| RD_936351055185_000 | computation | Reference Data From Materials Project: {formula:VSe2,spaceGroup:P-3m1,id:mp-694} |
| RD_936366432097_000 | computation | MnO 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': 2} |
| RD_936381266324_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P-1,id:mp-765324} |
| RD_936381916997_000 | computation | Reference Data From Materials Project: {formula:TaPbS2,spaceGroup:P6_3/mmc,id:mp-20985} |
| RD_936390815477_000 | computation | Reference Data From Materials Project: {formula:BaTe,spaceGroup:Pm-3m,id:mp-2600} |
| RD_936398495388_000 | computation | Reference Data From Materials Project: {formula:SrGe4O9,spaceGroup:P321,id:mp-9380} |
| RD_936405001903_000 | computation | Reference Data From Materials Project: {formula:Pt3O4,spaceGroup:Pm-3n,id:mp-1604} |
| RD_936406778516_000 | computation | Reference Data From Materials Project: {formula:K2Ge3(BO5)2,spaceGroup:C2,id:mp-560019} |
| RD_936420543492_000 | computation | Reference Data From Materials Project: {formula:YNi2,spaceGroup:Fd-3m,id:mp-1019} |
| RD_936448287738_000 | computation | Reference Data From Materials Project: {formula:Ca4Al51Cr7,spaceGroup:P-3m1,id:mp-30174} |
| RD_936453652645_000 | computation | HgTe in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_936482389818_000 | computation | Reference Data From Materials Project: {formula:Ac2SiCu,spaceGroup:Fm-3m,id:mp-867122} |
| RD_936493101298_000 | computation | Reference Data From Materials Project: {formula:U2NiO6,spaceGroup:P321,id:mp-558590} |
| RD_936493538831_000 | computation | Reference Data From Materials Project: {formula:Ce3SiCuS7,spaceGroup:P6_3,id:mp-558375} |
| RD_936494824556_000 | computation | Reference Data From Materials Project: {formula:Li3MoP2O9,spaceGroup:P1,id:mp-540076} |
| RD_936496896021_000 | computation | Reference Data From Materials Project: {formula:Ce3GaBr3,spaceGroup:Pm-3m,id:mp-569898} |
| RD_936498340754_000 | computation | OSi in AFLOW crystal prototype A2B_cI48_206_ad_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_936503213772_000 | computation | Reference Data From Materials Project: {formula:K4Ge9O20,spaceGroup:I4_1/a,id:mp-30962} |
| RD_936503924784_000 | computation | Reference Data From Materials Project: {formula:PmTl3,spaceGroup:Pm-3m,id:mp-862970} |
| RD_936508009311_000 | computation | Reference Data From Materials Project: {formula:Dy3SnC,spaceGroup:Pm-3m,id:mp-19899} |
| RD_936518623627_000 | computation | Reference Data From Materials Project: {formula:KFeP4(H2O7)2,spaceGroup:P-1,id:mp-763393} |
| RD_936549987431_000 | computation | Reference Data From Materials Project: {formula:Li9V12Cr7O48,spaceGroup:P1,id:mp-772560} |
| RD_936559671206_000 | computation | Reference Data From Materials Project: {formula:Rb3H(SO4)2,spaceGroup:C2/c,id:mp-23781} |
| RD_936559964842_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626564} |
| RD_936565084301_000 | computation | Reference Data From Materials Project: {formula:Mn2CrCo,spaceGroup:Fm-3m,id:mp-864955} |
| RD_936569681237_000 | computation | Reference Data From Materials Project: {formula:Tb2Ba2Co4O11,spaceGroup:Pmmm,id:mp-24883} |
| RD_936574238593_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_936613869480_000 | computation | Reference Data From Materials Project: {formula:LuBi2IO4,spaceGroup:P4/mmm,id:mp-550635} |
| RD_936620607250_000 | computation | Reference Data From Materials Project: {formula:Cs2LiFe(CN)6,spaceGroup:Fm-3m,id:mp-21013} |
| RD_936638887674_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-31m,id:mp-764430} |
| RD_936643738402_000 | computation | Reference Data From Materials Project: {formula:Li2Si4Ni5O14,spaceGroup:P-1,id:mp-765539} |
| RD_936648067496_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Pbca,id:mp-770510} |
| RD_936660693915_000 | computation | Reference Data From Materials Project: {formula:RbLu3F10,spaceGroup:Ccme,id:mp-558186} |
| RD_936673528462_000 | computation | Reference Data From Materials Project: {formula:VZn2O4,spaceGroup:Imma,id:mp-705785} |
| RD_936674601934_000 | computation | Reference Data From Materials Project: {formula:Nb3Se10Br3,spaceGroup:P2_1/m,id:mp-567731} |
| RD_936689613441_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:P1,id:mp-765915} |
| RD_936709166111_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnF6,spaceGroup:I4/mmm,id:mp-7739} |
| RD_936726481440_000 | computation | Reference Data From Materials Project: {formula:Mg(TiS2)8,spaceGroup:Pmnn,id:mp-36982} |
| RD_936739054408_000 | computation | Reference Data From Materials Project: {formula:V6Cu5Te12,spaceGroup:P-1,id:mp-695001} |
| RD_936763355338_000 | computation | Reference Data From Materials Project: {formula:Li5Mn17(SiO16)2,spaceGroup:P1,id:mp-768071} |
| RD_936765469448_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4CoO8,spaceGroup:C2/m,id:mp-769797} |
| RD_936777301290_000 | computation | Reference Data From Materials Project: {formula:V12P7,spaceGroup:P-6,id:mp-684675} |
| RD_936809257331_000 | computation | Reference Data From Materials Project: {formula:Na3PSO3,spaceGroup:R3c,id:mp-542136} |
| RD_936850360038_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3Ni,spaceGroup:P-62m,id:mp-29819} |
| RD_936867531417_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:P-3m1,id:mp-569708} |
| RD_936888020328_000 | computation | Reference Data From Materials Project: {formula:CsCl,spaceGroup:Pm-3m,id:mp-22865} |
| RD_936889227685_000 | computation | Reference Data From Materials Project: {formula:V2O2F3,spaceGroup:Cc,id:mp-764379} |
| RD_936896303087_000 | computation | Reference Data From Materials Project: {formula:TePt,spaceGroup:P6_3/mmc,id:mp-571512} |
| RD_936907242356_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:C2/c,id:mp-765369} |
| RD_936939531354_000 | computation | Reference Data From Materials Project: {formula:SrZn2,spaceGroup:Imma,id:mp-569426} |
| RD_936942314956_000 | computation | Reference Data From Materials Project: {formula:ReRu3,spaceGroup:P6_3/mmc,id:mp-862630} |
| RD_936943848991_000 | computation | Reference Data From Materials Project: {formula:H12W3C4S2Cl9O2,spaceGroup:P2_1/c,id:mp-601871} |
| RD_936966514180_000 | computation | Reference Data From Materials Project: {formula:ZrPd3,spaceGroup:P6_3/mmc,id:mp-30842} |
| RD_936996573146_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P-31m,id:mp-754196} |
| RD_937001963787_000 | computation | Reference Data From Materials Project: {formula:FeSiGe,spaceGroup:Cmce,id:mp-640080} |
| RD_937019794315_000 | computation | Reference Data From Materials Project: {formula:MoIr3,spaceGroup:P6_3/mmc,id:mp-11482} |
| RD_937025287472_000 | computation | Reference Data From Materials Project: {formula:NiP3,spaceGroup:Im3,id:mp-2301} |
| RD_937044874531_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pa3,id:mp-12147} |
| RD_937071987267_000 | computation | Reference Data From Materials Project: {formula:ScVRu2,spaceGroup:Fm-3m,id:mp-867137} |
| RD_937072878112_000 | computation | Reference Data From Materials Project: {formula:TaCu3Se4,spaceGroup:P-43m,id:mp-4081} |
| RD_937082915987_000 | computation | Hg in AFLOW crystal prototype A_hR1_166_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_937083618074_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1,id:mp-770427} |
| RD_937099009188_000 | computation | Reference Data From Materials Project: {formula:PH7CN3O3F,spaceGroup:P2_1/c,id:mp-555080} |
| RD_937102042206_000 | computation | Reference Data From Materials Project: {formula:TaF3,spaceGroup:Pm-3m,id:mp-8338} |
| RD_937103163305_000 | computation | PdTi 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_937137105008_000 | computation | Reference Data From Materials Project: {formula:Ti13S24,spaceGroup:P-1,id:mp-684731} |
| RD_937137953103_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764723} |
| RD_937145373150_000 | computation | Reference Data From Materials Project: {formula:Y3AlNi8,spaceGroup:P6_3/mmc,id:mp-13096} |
| RD_937161012473_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_937179889229_000 | computation | Reference Data From Materials Project: {formula:MnSnAu,spaceGroup:F-43m,id:mp-22027} |
| RD_937188765183_000 | computation | Reference Data From Materials Project: {formula:Li6FeS4,spaceGroup:P6_3mc,id:mp-756489} |
| RD_937217228691_000 | computation | NTi 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': 2} |
| RD_937221150185_000 | computation | Reference Data From Materials Project: {formula:Bi2(SeO3)3,spaceGroup:P2_1/c,id:mp-29833} |
| RD_937227624211_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cmcm,id:mp-763315} |
| RD_937291304512_000 | computation | Reference Data From Materials Project: {formula:GaGeRu2,spaceGroup:Fm-3m,id:mp-865895} |
| RD_937292035572_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:P4/mmm,id:mp-510436} |
| RD_937307374523_000 | computation | Reference Data From Materials Project: {formula:Li4CrGa3O8,spaceGroup:P1,id:mp-771731} |
| RD_937317601791_000 | computation | Reference Data From Materials Project: {formula:Ba2SnHg,spaceGroup:Fm-3m,id:mp-867912} |
| RD_937327515899_000 | computation | Reference Data From Materials Project: {formula:RuCl3,spaceGroup:Pmnm,id:mp-570880} |
| RD_937329202830_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_937341426525_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_62_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_937364763131_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_937430109240_000 | computation | Reference Data From Materials Project: {formula:Cu4Bi4S9,spaceGroup:Pmcn,id:mp-683991} |
| RD_937434478488_000 | computation | Reference Data From Materials Project: {formula:TmTl,spaceGroup:Pm-3m,id:mp-515} |
| RD_937451450422_000 | computation | Reference Data From Materials Project: {formula:Nd2CuO4,spaceGroup:C2/m,id:mp-33916} |
| RD_937452781446_000 | computation | Reference Data From Materials Project: {formula:Mn3BiO8,spaceGroup:P4_332,id:mp-773993} |
| RD_937481905174_000 | computation | Reference Data From Materials Project: {formula:LiFeCO3F2,spaceGroup:Pmcn,id:mp-767640} |
| RD_937483738961_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775849} |
| RD_937500257057_000 | computation | Reference Data From Materials Project: {formula:TiNiSb,spaceGroup:F-43m,id:mp-20952} |
| RD_937501567862_000 | computation | Reference Data From Materials Project: {formula:K2Cd(CN)4,spaceGroup:Fd-3m,id:mp-20623} |
| RD_937502338527_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Co2F12,spaceGroup:Ia-3d,id:mp-557327} |
| RD_937503589011_000 | computation | NiO 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': 2} |
| RD_937510430163_000 | computation | Reference Data From Materials Project: {formula:Sr2HoRuO6,spaceGroup:P2_1/c,id:mp-6676} |
| RD_937530813225_000 | computation | Reference Data From Materials Project: {formula:Tl6WO12,spaceGroup:R-3,id:mp-770609} |
| RD_937535131922_000 | computation | Reference Data From Materials Project: {formula:BaBAsO5,spaceGroup:P3_121,id:mp-9784} |
| RD_937536622226_000 | computation | Reference Data From Materials Project: {formula:LiBePt2,spaceGroup:Fm-3m,id:mp-862316} |
| RD_937540159126_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_937541636292_000 | computation | Reference Data From Materials Project: {formula:Pu5Rh3,spaceGroup:P4/ncc,id:mp-681150} |
| RD_937547826120_000 | computation | Reference Data From Materials Project: {formula:Na3H7Os,spaceGroup:P4_2/mnm,id:mp-867943} |
| RD_937548739427_000 | computation | Reference Data From Materials Project: {formula:NdO3,spaceGroup:P1,id:mp-673673} |
| RD_937590365217_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/mmc,id:mp-500} |
| RD_937621224037_000 | computation | HgTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_937628372701_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO5)2,spaceGroup:P2_1,id:mp-767816} |
| RD_937641641122_000 | computation | Reference Data From Materials Project: {formula:SrZnSb2,spaceGroup:Pmcn,id:mp-12275} |
| RD_937650749599_000 | computation | Reference Data From Materials Project: {formula:ErGePd2,spaceGroup:Pcmn,id:mp-20819} |
| RD_937650937280_000 | computation | Reference Data From Materials Project: {formula:SrCuF4,spaceGroup:I4/mcm,id:mp-12265} |
| RD_937655106716_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_937675631333_000 | computation | Reference Data From Materials Project: {formula:TiZn16,spaceGroup:Ccmm,id:mp-2327} |
| RD_937683629549_000 | computation | Reference Data From Materials Project: {formula:SrTa2Mn,spaceGroup:Fm-3m,id:mp-631358} |
| RD_937686724601_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4N,spaceGroup:Fd-3m,id:mp-644758} |
| RD_937699285023_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Cc,id:mp-779239} |
| RD_937700669786_000 | computation | Reference Data From Materials Project: {formula:YScBe,spaceGroup:F-43m,id:mp-631471} |
| RD_937727972202_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCo(CN)6,spaceGroup:Fm-3m,id:mp-6884} |
| RD_937736162995_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-568867} |
| RD_937775005713_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:Fm-3m,id:mp-10760} |
| RD_937785661283_000 | computation | Reference Data From Materials Project: {formula:TlFeO2,spaceGroup:Fd-3m,id:mp-18828} |
| RD_937796343789_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P2_1/c,id:mp-850163} |
| RD_937797281768_000 | computation | Reference Data From Materials Project: {formula:CuW3Cl7,spaceGroup:Pn3,id:mp-29557} |
| RD_937812330705_000 | computation | Reference Data From Materials Project: {formula:Sc4Ge6Rh7,spaceGroup:Im-3m,id:mp-541558} |
| RD_937816038842_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(AsO4)3,spaceGroup:Ia-3d,id:mp-779404} |
| RD_937833351625_000 | computation | Reference Data From Materials Project: {formula:MnAs,spaceGroup:P6_3/mmc,id:mp-610} |
| RD_937836812665_000 | computation | Reference Data From Materials Project: {formula:RbLi2Ga2(BO3)3,spaceGroup:P2/c,id:mp-16872} |
| RD_937877530083_000 | computation | Reference Data From Materials Project: {formula:Pm2SiHg,spaceGroup:Fm-3m,id:mp-866204} |
| RD_937888380645_000 | computation | Reference Data From Materials Project: {formula:HfTc,spaceGroup:Pm-3m,id:mp-11460} |
| RD_937896705437_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Cmcm,id:mp-775154} |
| RD_937897042805_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P2_1/c,id:mp-763470} |
| RD_937935649296_000 | computation | Reference Data From Materials Project: {formula:UBr4,spaceGroup:C2/m,id:mp-27153} |
| RD_937940515694_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tc, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-867351) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_937942704747_000 | computation | Reference Data From Materials Project: {formula:Gd5(AsO6)2,spaceGroup:C2/m,id:mp-757215} |
| RD_937943603524_000 | computation | Reference Data From Materials Project: {formula:Ce5(SiN3)3,spaceGroup:Ccme,id:mp-571312} |
| RD_937944027709_000 | computation | Reference Data From Materials Project: {formula:CsAu2F7,spaceGroup:C2/c,id:mp-554737} |
| RD_937962031980_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_937965752791_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:Cm,id:mp-868528} |
| RD_937972536751_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:C2/c,id:mp-777305} |
| RD_937980366154_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Co(PO4)6,spaceGroup:R3,id:mp-850067} |
| RD_937980727978_000 | computation | Reference Data From Materials Project: {formula:CaCrF6,spaceGroup:R-3,id:mp-557519} |
| RD_937985698523_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnRe,spaceGroup:Fm-3m,id:mp-866183} |
| RD_937988518276_000 | computation | Reference Data From Materials Project: {formula:Li32Ti13Cr3O48,spaceGroup:P1,id:mp-777709} |
| RD_938031672774_000 | computation | Reference Data From Materials Project: {formula:Tl2SnHgTe4,spaceGroup:I-42m,id:mp-570051} |
| RD_938053116182_000 | computation | Reference Data From Materials Project: {formula:Li3Co2P5O16,spaceGroup:P2/c,id:mp-31618} |
| RD_938060386815_000 | computation | Reference Data From Materials Project: {formula:CuBi(WO4)2,spaceGroup:P-1,id:mp-615173} |
| RD_938071664308_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:F-43m,id:mp-2894} |
| RD_938074081370_000 | computation | Reference Data From Materials Project: {formula:BeAlRh2,spaceGroup:Fm-3m,id:mp-862287} |
| RD_938081096169_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Co3O16,spaceGroup:P1,id:mp-770621} |
| RD_938087395483_000 | computation | Reference Data From Materials Project: {formula:Ba4Si23,spaceGroup:Pm-3n,id:mp-640551} |
| RD_938089550849_000 | computation | Reference Data From Materials Project: {formula:LiLu2Ir,spaceGroup:Fm-3m,id:mp-861964} |
| RD_938126291741_000 | computation | Reference Data From Materials Project: {formula:Na3Pr5Cl18,spaceGroup:P-6,id:mp-676095} |
| RD_938158684442_000 | computation | Reference Data From Materials Project: {formula:ThCl4,spaceGroup:I4_1/a,id:mp-567431} |
| RD_938160804821_000 | computation | Reference Data From Materials Project: {formula:Zr5Si3,spaceGroup:P6_3/mcm,id:mp-568115} |
| RD_938176564916_000 | computation | Reference Data From Materials Project: {formula:LiMn7O12,spaceGroup:I4_1/acd,id:mp-770641} |
| RD_938181317784_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si4O13,spaceGroup:Pna2_1,id:mp-853175} |
| RD_938183622705_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGa)2,spaceGroup:I4/mmm,id:mp-20867} |
| RD_938251784938_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-778763} |
| RD_938252977477_000 | computation | Reference Data From Materials Project: {formula:CuSnRh2,spaceGroup:Fm-3m,id:mp-30595} |
| RD_938261833094_000 | computation | Reference Data From Materials Project: {formula:KUSi2O7,spaceGroup:P4/mbm,id:mp-560631} |
| RD_938267572493_000 | computation | Reference Data From Materials Project: {formula:DyTiO3,spaceGroup:Pbnm,id:mp-779599} |
| RD_938275983593_000 | computation | Reference Data From Materials Project: {formula:Re(SeCl6)2,spaceGroup:Fd2d,id:mp-652695} |
| RD_938283879425_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:P-6m2,id:mp-2744} |
| RD_938306270851_000 | computation | Reference Data From Materials Project: {formula:NdTl,spaceGroup:Pm-3m,id:mp-571405} |
| RD_938314455150_000 | computation | Reference Data From Materials Project: {formula:NaCu2O3,spaceGroup:C2/m,id:mp-779328} |
| RD_938326949386_000 | computation | Reference Data From Materials Project: {formula:CrP4O11,spaceGroup:P2_1/c,id:mp-772704} |
| RD_938329826927_000 | computation | Reference Data From Materials Project: {formula:GeWO4,spaceGroup:P2/c,id:mp-770578} |
| RD_938339895872_000 | computation | Reference Data From Materials Project: {formula:InTeCl,spaceGroup:P2_1/c,id:mp-504630} |
| RD_938371065870_000 | computation | Reference Data From Materials Project: {formula:K2ZnCl4,spaceGroup:P2_1nb,id:mp-618177} |
| RD_938372076311_000 | computation | Reference Data From Materials Project: {formula:CsAgBr2,spaceGroup:Ccmm,id:mp-23454} |
| RD_938402629748_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc2_1n,id:mp-851283} |
| RD_938412963621_000 | computation | Reference Data From Materials Project: {formula:Bi19O30,spaceGroup:P3,id:mp-773884} |
| RD_938435896296_000 | computation | Reference Data From Materials Project: {formula:GeBr2,spaceGroup:P2_1/c,id:mp-541610} |
| RD_938436339822_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P6_3mc,id:mp-567542} |
| RD_938449302148_000 | computation | Reference Data From Materials Project: {formula:HgH16(Br3N2)2,spaceGroup:Pnnm,id:mp-604304} |
| RD_938470159291_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3m1,id:mp-558228} |
| RD_938476229790_000 | computation | Reference Data From Materials Project: {formula:UVN2,spaceGroup:Pmnb,id:mp-672368} |
| RD_938490555720_000 | computation | Reference Data From Materials Project: {formula:Sr3In4Pb,spaceGroup:Cmcm,id:mp-605735} |
| RD_938527951380_000 | computation | OV in AFLOW crystal prototype A2B_mP12_14_2e_e (O2V binary oxide (R. Friedrich), ICSD #647610). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_938534088104_000 | computation | Reference Data From Materials Project: {formula:Ba14Na11Li5N6,spaceGroup:F-43m,id:mp-645700} |
| RD_938550313212_000 | computation | PtV 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_938566107556_000 | computation | Reference Data From Materials Project: {formula:SiF4,spaceGroup:I-43m,id:mp-1818} |
| RD_938572233978_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_929655016366_000 and ClusterEnergyAndForces_6atom_Si__TE_929655016366_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_938633063839_000 | computation | Reference Data From Materials Project: {formula:Li5MnO3F,spaceGroup:Pmcn,id:mp-765759} |
| RD_938649395571_000 | computation | Reference Data From Materials Project: {formula:Tl5Te3,spaceGroup:I-4,id:mp-1796} |
| RD_938659211033_000 | computation | Reference Data From Materials Project: {formula:V2Cd(PO5)2,spaceGroup:P2_1/c,id:mp-19510} |
| RD_938699621566_000 | computation | Reference Data From Materials Project: {formula:Nb2Bi2PbO9,spaceGroup:I4/mmm,id:mp-23101} |
| RD_938708356505_000 | computation | Reference Data From Materials Project: {formula:Li2MnCu3O8,spaceGroup:P4_332,id:mp-765746} |
| RD_938719805448_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:Fm-3m,id:mp-1519} |
| RD_938726175584_000 | computation | Reference Data From Materials Project: {formula:KHS,spaceGroup:P2_1/m,id:mp-634676} |
| RD_938742155407_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3CuNi2(PO4)6,spaceGroup:P1,id:mp-775323} |
| RD_938754362766_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-850443} |
| RD_938759417981_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:Fd-3m,id:mp-819} |
| RD_938782629368_000 | computation | Reference Data From Materials Project: {formula:Cs3Mg3In(PO3)12,spaceGroup:Cm,id:mp-720658} |
| RD_938784612356_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:Pnma,id:mp-771165} |
| RD_938798273210_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Co3(SnO8)2,spaceGroup:Cm,id:mp-776854} |
| RD_938842095831_000 | computation | Reference Data From Materials Project: {formula:Ba16S16O59,spaceGroup:P1,id:mp-760205} |
| RD_938847164528_000 | computation | Reference Data From Materials Project: {formula:CeNdI4,spaceGroup:C2/c,id:mp-570728} |
| RD_938852017318_000 | computation | Reference Data From Materials Project: {formula:Nd(HO)3,spaceGroup:P2_1/m,id:mp-626369} |
| RD_938874356308_000 | computation | Reference Data From Materials Project: {formula:CuAs,spaceGroup:P6_3/mmc,id:mp-12070} |
| RD_938887363640_000 | computation | Reference Data From Materials Project: {formula:Ba3WO6,spaceGroup:Fm-3m,id:mp-25172} |
| RD_938896770507_000 | computation | Reference Data From Materials Project: {formula:NaMg2H3(SO4)2,spaceGroup:C2/m,id:mp-541081} |
| RD_938901449450_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
| RD_938913039120_000 | computation | Reference Data From Materials Project: {formula:Pu5Pt3,spaceGroup:P6_3/mcm,id:mp-669556} |
| RD_938926549348_000 | computation | Reference Data From Materials Project: {formula:TlPt2S3,spaceGroup:P-3m1,id:mp-9272} |
| RD_938936200968_000 | computation | Reference Data From Materials Project: {formula:Al3(Co10B3)2,spaceGroup:Fm-3m,id:mp-505537} |
| RD_938975773329_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo3O8,spaceGroup:P6_3mc,id:mp-504974} |
| RD_939003068830_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Fd-3m,id:mp-5670} |
| RD_939004425405_000 | computation | CdSe 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': 2} |
| RD_939017817729_000 | computation | Reference Data From Materials Project: {formula:Yb(ClO4)3,spaceGroup:P6_3/m,id:mp-561150} |
| RD_939025041149_000 | computation | Reference Data From Materials Project: {formula:Rb2SiF6,spaceGroup:Fm-3m,id:mp-10492} |
| RD_939043709561_000 | computation | Reference Data From Materials Project: {formula:Mo8P5,spaceGroup:Pm,id:mp-27413} |
| RD_939043971406_000 | computation | Reference Data From Materials Project: {formula:La(ReSi)2,spaceGroup:Imma,id:mp-612861} |
| RD_939054935149_000 | computation | Reference Data From Materials Project: {formula:TbInRh,spaceGroup:P-62m,id:mp-20875} |
| RD_939072828275_000 | computation | Reference Data From Materials Project: {formula:SmZn5,spaceGroup:P6/mmm,id:mp-567406} |
| RD_939073404172_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939082204990_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pn2_1a,id:mp-540110} |
| RD_939103810280_000 | computation | Reference Data From Materials Project: {formula:Tb3InN,spaceGroup:Pm-3m,id:mp-19769} |
| RD_939112754267_000 | computation | Reference Data From Materials Project: {formula:NaLiY2F8,spaceGroup:Cmcm,id:mp-558597} |
| RD_939130272310_000 | computation | Reference Data From Materials Project: {formula:Li6AlFeO6,spaceGroup:P-31c,id:mp-779415} |
| RD_939217126653_000 | computation | PdTi in AFLOW crystal prototype AB_mP4_11_e_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_939224056328_000 | computation | Reference Data From Materials Project: {formula:ScPO4,spaceGroup:I4_1/amd,id:mp-4200} |
| RD_939228385959_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939231836471_000 | computation | Reference Data From Materials Project: {formula:U(CoSi)2,spaceGroup:I4/mmm,id:mp-21429} |
| RD_939239943005_000 | computation | Reference Data From Materials Project: {formula:NdPd3S4,spaceGroup:Pm-3n,id:mp-15227} |
| RD_939259001741_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939275048715_000 | computation | Reference Data From Materials Project: {formula:LiNi2O2F,spaceGroup:P4/nmm,id:mp-765536} |
| RD_939286172337_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nmm,id:mp-600015} |
| RD_939288596459_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939295412487_000 | computation | Reference Data From Materials Project: {formula:Ag3SNO3,spaceGroup:P2_13,id:mp-556747} |
| RD_939296369501_000 | computation | Reference Data From Materials Project: {formula:SrHBr,spaceGroup:P4/nmm,id:mp-24423} |
| RD_939314877493_000 | computation | Reference Data From Materials Project: {formula:Ti3Pb,spaceGroup:P6_3/mmc,id:mp-866184} |
| RD_939331583555_000 | computation | Reference Data From Materials Project: {formula:CoSb3(PO4)6,spaceGroup:R3,id:mp-775217} |
| RD_939340548206_000 | computation | Reference Data From Materials Project: {formula:BaAl3P2(HO7)2,spaceGroup:C2/m,id:mp-696776} |
| RD_939358687452_000 | computation | Reference Data From Materials Project: {formula:Ca4Nb2O9,spaceGroup:P2_1/c,id:mp-31016} |
| RD_939361214743_000 | computation | Reference Data From Materials Project: {formula:Ti6Co16Si7,spaceGroup:Fm-3m,id:mp-672677} |
| RD_939390891668_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_306925050125_000 and ClusterEnergyAndForces_3atom_Si__TE_306925050125_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_939396182355_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:Cc,id:mp-762628} |
| RD_939415586472_000 | computation | Reference Data From Materials Project: {formula:RbIO4,spaceGroup:I4_1/a,id:mp-23450} |
| RD_939418633304_000 | computation | Reference Data From Materials Project: {formula:Ni4(BiO2)9,spaceGroup:P1,id:mp-690570} |
| RD_939423321334_000 | computation | Reference Data From Materials Project: {formula:PrCd3,spaceGroup:Fm-3m,id:mp-862755} |
| RD_939424141527_000 | computation | Reference Data From Materials Project: {formula:PrAgPb,spaceGroup:P6_3mc,id:mp-19712} |
| RD_939425803263_000 | computation | Reference Data From Materials Project: {formula:Yb11InSb9,spaceGroup:Ic2a,id:mp-570504} |
| RD_939425930029_000 | computation | Reference Data From Materials Project: {formula:NdSiAg,spaceGroup:P6_3/mmc,id:mp-37949} |
| RD_939428610778_000 | computation | Reference Data From Materials Project: {formula:B(HO)3,spaceGroup:P3_2,id:mp-759069} |
| RD_939434944313_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:C2/m,id:mp-771735} |
| RD_939444881914_000 | computation | Reference Data From Materials Project: {formula:Ba2Al4Si6H14O27,spaceGroup:P1,id:mp-691076} |
| RD_939445796511_000 | computation | Reference Data From Materials Project: {formula:Ca(MnGe)2,spaceGroup:I4/mmm,id:mp-19824} |
| RD_939464853304_000 | computation | Reference Data From Materials Project: {formula:Ge11N11O5,spaceGroup:Cm,id:mp-777810} |
| RD_939474775495_000 | computation | Reference Data From Materials Project: {formula:KYSn,spaceGroup:F-43m,id:mp-962072} |
| RD_939487969062_000 | computation | Reference Data From Materials Project: {formula:Rb6Si10O23,spaceGroup:C2mm,id:mp-555837} |
| RD_939498464740_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Imcm,id:mp-673808} |
| RD_939508870447_000 | computation | Reference Data From Materials Project: {formula:Ni21(B3Sb)2,spaceGroup:Fm-3m,id:mp-10123} |
| RD_939521609422_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:Im-3m,id:mp-127} |
| RD_939533819855_000 | computation | Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437} |
| RD_939537119354_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:Pbca,id:mp-761601} |
| RD_939538077848_000 | computation | Reference Data From Materials Project: {formula:Mg3N2,spaceGroup:Ia3,id:mp-1559} |
| RD_939539527359_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:Pccn,id:mp-777893} |
| RD_939560286935_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_939581520521_000 | computation | Reference Data From Materials Project: {formula:Cs2UBr6,spaceGroup:Fm-3m,id:mp-540735} |
| RD_939583416206_000 | computation | Reference Data From Materials Project: {formula:K2PbO3,spaceGroup:Pnam,id:mp-504935} |
| RD_939585834907_000 | computation | Reference Data From Materials Project: {formula:Ti4AlN3,spaceGroup:P6_3/mmc,id:mp-568934} |
| RD_939587211916_000 | computation | Reference Data From Materials Project: {formula:Rb16Er7Ti9(PO4)24,spaceGroup:P1,id:mp-686635} |
| RD_939594227911_000 | computation | AlPd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939604496093_000 | computation | Reference Data From Materials Project: {formula:TaTiRe2,spaceGroup:Fm-3m,id:mp-867846} |
| RD_939606539562_000 | computation | Reference Data From Materials Project: {formula:LaFeSi,spaceGroup:P4/nmm,id:mp-505332} |
| RD_939624730194_000 | computation | Reference Data From Materials Project: {formula:CaH3NO5,spaceGroup:Pbca,id:mp-722900} |
| RD_939625488275_000 | computation | Reference Data From Materials Project: {formula:Li5Ni7O12,spaceGroup:C2,id:mp-771626} |
| RD_939634456340_000 | computation | Reference Data From Materials Project: {formula:Ti(PS3)2,spaceGroup:Fd2d,id:mp-13666} |
| RD_939645845802_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_939650309421_000 | computation | OV in AFLOW crystal prototype A9B4_mC104_8_8a14b_8a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939661483779_000 | computation | Reference Data From Materials Project: {formula:Ce2C3,spaceGroup:I-43d,id:mp-20181} |
| RD_939667370996_000 | computation | Reference Data From Materials Project: {formula:SbTe(IF2)3,spaceGroup:P2_1/c,id:mp-554942} |
| RD_939687929099_000 | computation | Reference Data From Materials Project: {formula:Nb4IrSe10,spaceGroup:P-1,id:mp-675326} |
| RD_939704593443_000 | computation | Reference Data From Materials Project: {formula:BaPt,spaceGroup:P6_3/mmc,id:mp-31498} |
| RD_939719748747_000 | computation | Reference Data From Materials Project: {formula:Tl4Te3Mo,spaceGroup:I4/mcm,id:mp-675537} |
| RD_939745216125_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2P2Ru2O17,spaceGroup:P6_3/mmc,id:mp-774691} |
| RD_939754275160_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:I4/mcm,id:mp-12773} |
| RD_939756756864_000 | computation | Reference Data From Materials Project: {formula:Li4V(PO3)6,spaceGroup:P1,id:mp-762973} |
| RD_939763098257_000 | computation | Reference Data From Materials Project: {formula:Rb2NaHoF6,spaceGroup:Fm-3m,id:mp-15317} |
| RD_939771926791_000 | computation | Reference Data From Materials Project: {formula:BaV2O6,spaceGroup:C222,id:mp-18929} |
| RD_939772818262_000 | computation | Reference Data From Materials Project: {formula:Co3P6WO24,spaceGroup:R3,id:mp-775453} |
| RD_939773369823_000 | computation | Reference Data From Materials Project: {formula:NaNb2PO8,spaceGroup:P2_1,id:mp-560016} |
| RD_939778372065_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_939780945157_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tl, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-151) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_939805109645_000 | computation | Reference Data From Materials Project: {formula:Np3Al,spaceGroup:Pm-3m,id:mp-31434} |
| RD_939839536349_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:C2/c,id:mp-641365} |
| RD_939859301199_000 | computation | Reference Data From Materials Project: {formula:La(AlGe)2,spaceGroup:P-3m1,id:mp-10580} |
| RD_939886008229_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:P4_12_12,id:mp-779818} |
| RD_939887545887_000 | computation | Reference Data From Materials Project: {formula:La11C11Cl7,spaceGroup:P2_1/c,id:mp-571523} |
| RD_939888608206_000 | computation | Reference Data From Materials Project: {formula:K4Sn(TeSe)2,spaceGroup:Pcmn,id:mp-569427} |
| RD_939928402233_000 | computation | Reference Data From Materials Project: {formula:LiUF5,spaceGroup:I4_1/a,id:mp-27403} |
| RD_939941610517_000 | computation | Reference Data From Materials Project: {formula:Dy2CdIn,spaceGroup:Fm-3m,id:mp-864973} |
| RD_939942038126_000 | computation | Reference Data From Materials Project: {formula:Zr2(Co7B2)3,spaceGroup:Fm-3m,id:mp-541854} |
| RD_939942211204_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:P2_1,id:mp-765733} |
| RD_939946857581_000 | computation | Reference Data From Materials Project: {formula:ThTl3,spaceGroup:Pm-3m,id:mp-2061} |
| RD_939953091698_000 | computation | Reference Data From Materials Project: {formula:C2SN2,spaceGroup:Pcab,id:mp-616463} |
| RD_939953820431_000 | computation | Reference Data From Materials Project: {formula:Rb2TeBr6,spaceGroup:Fm-3m,id:mp-23383} |
| RD_939965637793_000 | computation | Reference Data From Materials Project: {formula:Nb3ICl6,spaceGroup:Pa3,id:mp-28585} |
| RD_939966603976_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3(FeO4)3,spaceGroup:F222,id:mp-850905} |
| RD_939986223010_000 | computation | Reference Data From Materials Project: {formula:YSbPd2,spaceGroup:Fm-3m,id:mp-865513} |
| RD_939991836118_000 | computation | Reference Data From Materials Project: {formula:Ta2Se8I,spaceGroup:I422,id:mp-30531} |
| RD_940014485407_000 | computation | Reference Data From Materials Project: {formula:LiFeP3(H7O8)2,spaceGroup:P1,id:mp-850955} |
| RD_940016540926_000 | computation | Reference Data From Materials Project: {formula:Ga8BIr4,spaceGroup:I4_1/acd,id:mp-28924} |
| RD_940019947881_000 | computation | Reference Data From Materials Project: {formula:TbMgHg2,spaceGroup:Fm-3m,id:mp-867234} |
| RD_940039336545_000 | computation | Reference Data From Materials Project: {formula:LaCdHg2,spaceGroup:Fm-3m,id:mp-862262} |
| RD_940073776885_000 | computation | Reference Data From Materials Project: {formula:Mn(Cu3O4)2,spaceGroup:Fm-3m,id:mp-769761} |
| RD_940107610388_000 | computation | Reference Data From Materials Project: {formula:Ba4Li(SbO4)3,spaceGroup:Im-3m,id:mp-7971} |
| RD_940115644143_000 | computation | Reference Data From Materials Project: {formula:CsNb6I11,spaceGroup:P6_322,id:mp-570455} |
| RD_940116596397_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_940127147020_000 | computation | Reference Data From Materials Project: {formula:Y11(Ni10C)6,spaceGroup:Im-3m,id:mp-570148} |
| RD_940139915394_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:I4_1/amd,id:mp-3} |
| RD_940140703683_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P2/m,id:mp-636921} |
| RD_940151060279_000 | computation | Reference Data From Materials Project: {formula:Li4MnCr3(PO4)4,spaceGroup:Pm,id:mp-768041} |
| RD_940152252692_000 | computation | Reference Data From Materials Project: {formula:KRb2ScF6,spaceGroup:Fm-3m,id:mp-9349} |
| RD_940171361507_000 | computation | Reference Data From Materials Project: {formula:RbAuO2,spaceGroup:Ccmm,id:mp-7472} |
| RD_940179429673_000 | computation | Reference Data From Materials Project: {formula:Mg7Cu17O24,spaceGroup:Pmm2,id:mp-758051} |
| RD_940180377160_000 | computation | Reference Data From Materials Project: {formula:La3Ge3Br2,spaceGroup:C2/m,id:mp-672231} |
| RD_940188241321_000 | computation | Reference Data From Materials Project: {formula:LiSn2P4H3O16,spaceGroup:P1,id:mp-759095} |
| RD_940205217020_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-778680} |
| RD_940217136650_000 | computation | Reference Data From Materials Project: {formula:LiSiNi2,spaceGroup:Fm-3m,id:mp-10181} |
| RD_940248792138_000 | computation | FePd in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_940263235800_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-24864} |
| RD_940266581667_000 | computation | Reference Data From Materials Project: {formula:LiNb7V12O48,spaceGroup:P1,id:mp-775662} |
| RD_940269365858_000 | computation | Reference Data From Materials Project: {formula:PmSnRh2,spaceGroup:Fm-3m,id:mp-862961} |
| RD_940302820735_000 | computation | Ce in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_940314595065_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-31585} |
| RD_940314924735_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R-3,id:mp-763625} |
| RD_940364494748_000 | computation | Reference Data From Materials Project: {formula:Hf2CoRe,spaceGroup:Fm-3m,id:mp-864877} |
| RD_940367131855_000 | computation | Reference Data From Materials Project: {formula:NpSnIr,spaceGroup:P-62m,id:mp-20314} |
| RD_940368359430_000 | computation | Reference Data From Materials Project: {formula:Na2SmPCO7,spaceGroup:P2_1/m,id:mp-767523} |
| RD_940380641052_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_940389486056_000 | computation | Reference Data From Materials Project: {formula:Na3FeSiBO7,spaceGroup:P2_1/m,id:mp-771581} |
| RD_940399232282_000 | computation | Reference Data From Materials Project: {formula:NaMnP,spaceGroup:P4/nmm,id:mp-20227} |
| RD_940400840225_000 | computation | Reference Data From Materials Project: {formula:Sc6AgTe2,spaceGroup:Pmcn,id:mp-30203} |
| RD_940414063273_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cd, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-94) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_940422818400_000 | computation | Reference Data From Materials Project: {formula:BaV3O8,spaceGroup:P2_1/m,id:mp-32499} |
| RD_940439507411_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl2O7,spaceGroup:Fd-3m,id:mp-33658} |
| RD_940450916002_000 | computation | Reference Data From Materials Project: {formula:Mn2VGe,spaceGroup:Fm-3m,id:mp-865554} |
| RD_940455240253_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_940460437921_000 | computation | Reference Data From Materials Project: {formula:Nb5P3,spaceGroup:Pmcn,id:mp-648999} |
| RD_940494721128_000 | computation | Reference Data From Materials Project: {formula:VRu3C,spaceGroup:Pm-3m,id:mp-21862} |
| RD_940550124720_000 | computation | Reference Data From Materials Project: {formula:Er2CuOs,spaceGroup:Fm-3m,id:mp-866100} |
| RD_940557173887_000 | computation | Reference Data From Materials Project: {formula:AlH12(NO5)3,spaceGroup:Ia3,id:mp-699485} |
| RD_940559248922_000 | computation | Reference Data From Materials Project: {formula:La(BRu)4,spaceGroup:P4_2/n,id:mp-7347} |
| RD_940561746445_000 | computation | Reference Data From Materials Project: {formula:Rb2B4O7,spaceGroup:P-1,id:mp-16980} |
| RD_940577620932_000 | computation | Reference Data From Materials Project: {formula:Ba20Y10Cu(Ru3O20)3,spaceGroup:P2/m,id:mp-686442} |
| RD_940588634226_000 | computation | Reference Data From Materials Project: {formula:NaBH4,spaceGroup:P4_2/nmc,id:mp-38725} |
| RD_940591127264_000 | computation | Reference Data From Materials Project: {formula:LaAl2Ag3,spaceGroup:P6/mmm,id:mp-16766} |
| RD_940592142848_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:R3,id:mp-31541} |
| RD_940613059174_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-570752} |
| RD_940625721645_000 | computation | Reference Data From Materials Project: {formula:Tb8O13,spaceGroup:P1,id:mp-684966} |
| RD_940644512097_000 | computation | Reference Data From Materials Project: {formula:LaSiCu,spaceGroup:P6_3/mmc,id:mp-4835} |
| RD_940644616586_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_940652613630_000 | computation | Reference Data From Materials Project: {formula:Na3MgZr(PO4)3,spaceGroup:P1,id:mp-690382} |
| RD_940655673982_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:P2_1/c,id:mp-3193} |
| RD_940663463581_000 | computation | Reference Data From Materials Project: {formula:CsBF4,spaceGroup:Pmcn,id:mp-4057} |
| RD_940675642074_000 | computation | Reference Data From Materials Project: {formula:Mn3GaN,spaceGroup:Pm-3m,id:mp-627439} |
| RD_940696073846_000 | computation | Reference Data From Materials Project: {formula:CaTe2O5,spaceGroup:P2_1/c,id:mp-5040} |
| RD_940710903879_000 | computation | Reference Data From Materials Project: {formula:Pr5C2Br9,spaceGroup:P2_1/c,id:mp-29416} |
| RD_940717410578_000 | computation | Reference Data From Materials Project: {formula:Cs4Tc6S13,spaceGroup:C2/c,id:mp-579058} |
| RD_940718289143_000 | computation | Reference Data From Materials Project: {formula:Mn3SbO8,spaceGroup:P6_3mc,id:mp-775510} |
| RD_940725953903_000 | computation | Reference Data From Materials Project: {formula:CoH20Se2(NO7)2,spaceGroup:P2_1/c,id:mp-25735} |
| RD_940764912050_000 | computation | Reference Data From Materials Project: {formula:Dy2CuRh,spaceGroup:Fm-3m,id:mp-864960} |
| RD_940778652109_000 | computation | Reference Data From Materials Project: {formula:YbNi2,spaceGroup:Fd-3m,id:mp-1980} |
| RD_940781473245_000 | computation | Reference Data From Materials Project: {formula:Ca2Mn7Si10H12O35,spaceGroup:P-1,id:mp-743901} |
| RD_940793929673_000 | computation | Reference Data From Materials Project: {formula:Ce2Ga12Cu,spaceGroup:P4/nbm,id:mp-5981} |
| RD_940799976830_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ru3,spaceGroup:P6/mmm,id:mp-30043} |
| RD_940831895397_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pm-3m,id:mp-5323} |
| RD_940841717529_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:Pm,id:mp-755441} |
| RD_940851908684_000 | computation | Reference Data From Materials Project: {formula:Ba5Si(Cl3O2)2,spaceGroup:C2/c,id:mp-555087} |
| RD_940905074847_000 | computation | Reference Data From Materials Project: {formula:NbB2,spaceGroup:P6/mmm,id:mp-450} |
| RD_940906840523_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P2_1/c,id:mp-25840} |
| RD_940907509136_000 | computation | Reference Data From Materials Project: {formula:Nd(SiIr)2,spaceGroup:I4/mmm,id:mp-567130} |
| RD_940916625502_000 | computation | Reference Data From Materials Project: {formula:Be17Ru3,spaceGroup:Im3,id:mp-30443} |
| RD_940946072304_000 | computation | Reference Data From Materials Project: {formula:LuAgPb,spaceGroup:P-62m,id:mp-16747} |
| RD_940950162918_000 | computation | Reference Data From Materials Project: {formula:AlPd5,spaceGroup:Pmcn,id:mp-605663} |
| RD_940962277557_000 | computation | Reference Data From Materials Project: {formula:Li47(NiO4)8,spaceGroup:P1,id:mp-850945} |
| RD_940983742117_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:P-6,id:mp-37267} |
| RD_940984876055_000 | computation | Reference Data From Materials Project: {formula:Lu2Nb2O7,spaceGroup:Fd-3m,id:mp-756724} |
| RD_941012166609_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_941013349900_000 | computation | Reference Data From Materials Project: {formula:BaFe12O19,spaceGroup:P6_3/mmc,id:mp-565581} |
| RD_941052472801_000 | computation | Reference Data From Materials Project: {formula:LaAl4,spaceGroup:I4/mmm,id:mp-21109} |
| RD_941054518637_000 | computation | Reference Data From Materials Project: {formula:Sc2CuPt,spaceGroup:Fm-3m,id:mp-867117} |
| RD_941058566976_000 | computation | FeN 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': 2} |
| RD_941077541438_000 | computation | Reference Data From Materials Project: {formula:Ba3Ga4O9,spaceGroup:P-1,id:mp-771132} |
| RD_941089286730_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3/mmc,id:mp-675287} |
| RD_941091291356_000 | computation | Reference Data From Materials Project: {formula:Sm2SO2,spaceGroup:P-3m1,id:mp-5598} |
| RD_941100787052_000 | computation | Reference Data From Materials Project: {formula:CsU6F25,spaceGroup:P6_3/mmc,id:mp-556690} |
| RD_941104306566_000 | computation | Reference Data From Materials Project: {formula:Ba3(GaN2)2,spaceGroup:Pnan,id:mp-18297} |
| RD_941113405907_000 | computation | Reference Data From Materials Project: {formula:K(WO3)9,spaceGroup:P-62m,id:mp-705664} |
| RD_941117061554_000 | computation | Reference Data From Materials Project: {formula:CsHgF3,spaceGroup:Pm-3m,id:mp-561947} |
| RD_941125810688_000 | computation | Reference Data From Materials Project: {formula:Sc2TlCd,spaceGroup:Fm-3m,id:mp-861918} |
| RD_941131655508_000 | computation | Reference Data From Materials Project: {formula:Ti(NCl)3,spaceGroup:P-1,id:mp-573567} |
| RD_941132222410_000 | computation | Reference Data From Materials Project: {formula:K2Al4Fe5Si5(HO6)4,spaceGroup:P1,id:mp-705598} |
| RD_941137046571_000 | computation | Reference Data From Materials Project: {formula:Na3V(SO4)3,spaceGroup:R-3,id:mp-562720} |
| RD_941150702361_000 | computation | MgSn 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_941157671258_000 | computation | Reference Data From Materials Project: {formula:CrRuIr,spaceGroup:F-43m,id:mp-631404} |
| RD_941171437145_000 | computation | Reference Data From Materials Project: {formula:CaVBiO5,spaceGroup:Pcab,id:mp-565311} |
| RD_941179641747_000 | computation | Reference Data From Materials Project: {formula:SrMnGe,spaceGroup:P4/nmm,id:mp-20189} |
| RD_941203555583_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_941218514385_000 | computation | Reference Data From Materials Project: {formula:YbNi2Sn,spaceGroup:Fm-3m,id:mp-570899} |
| RD_941221251574_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_941229148562_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:P1,id:mp-676241} |
| RD_941255475695_000 | computation | Reference Data From Materials Project: {formula:KV3(SeO6)2,spaceGroup:P6_3,id:mp-559650} |
| RD_941289342582_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_941299501866_000 | computation | Reference Data From Materials Project: {formula:Ca3UO6,spaceGroup:P2_1/c,id:mp-5960} |
| RD_941324109971_000 | computation | HgTe 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_941332685229_000 | computation | Reference Data From Materials Project: {formula:Li8V3P8O29,spaceGroup:C2,id:mp-761774} |
| RD_941338754232_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni5O16,spaceGroup:Cm,id:mp-772319} |
| RD_941347269800_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:F-43m,id:mp-2469} |
| RD_941354123425_000 | computation | Reference Data From Materials Project: {formula:HoMgZn2,spaceGroup:Fm-3m,id:mp-861981} |
| RD_941374261202_000 | computation | Reference Data From Materials Project: {formula:NaYSiO4,spaceGroup:Pcmn,id:mp-17891} |
| RD_941377332884_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624400} |
| RD_941397968793_000 | computation | Reference Data From Materials Project: {formula:Co5Ge7,spaceGroup:I4mm,id:mp-22732} |
| RD_941402978265_000 | computation | Reference Data From Materials Project: {formula:CaPd3O4,spaceGroup:Pm-3n,id:mp-3315} |
| RD_941404227862_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:R3,id:mp-32322} |
| RD_941415912754_000 | computation | Reference Data From Materials Project: {formula:YMg2,spaceGroup:P6_3/mmc,id:mp-11499} |
| RD_941420591358_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(BO2)5,spaceGroup:P2_1/c,id:mp-772433} |
| RD_941422983049_000 | computation | Reference Data From Materials Project: {formula:KPb2Br5,spaceGroup:P2_1/c,id:mp-31508} |
| RD_941433856502_000 | computation | Reference Data From Materials Project: {formula:Ba3As2H14S8O7,spaceGroup:P2_1/c,id:mp-722774} |
| RD_941445565654_000 | computation | Reference Data From Materials Project: {formula:Mn5V2Pb3O16,spaceGroup:P-3m1,id:mp-631631} |
| RD_941476756930_000 | computation | Reference Data From Materials Project: {formula:PrCu6,spaceGroup:P2_1/c,id:mp-567201} |
| RD_941498256509_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2O8,spaceGroup:R-3m,id:mp-542201} |
| RD_941509701975_000 | computation | Reference Data From Materials Project: {formula:CsCuBr3,spaceGroup:C222_1,id:mp-27336} |
| RD_941519557046_000 | computation | Reference Data From Materials Project: {formula:YbSmHg2,spaceGroup:Fm-3m,id:mp-866020} |
| RD_941527776665_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Si3O10,spaceGroup:C2/c,id:mp-556679} |
| RD_941535266051_000 | computation | Reference Data From Materials Project: {formula:SeS4(NCl)3,spaceGroup:P2_1/c,id:mp-558865} |
| RD_941544840899_000 | computation | Reference Data From Materials Project: {formula:NaYCO3F2,spaceGroup:Pnma,id:mp-558160} |
| RD_941545473879_000 | computation | Reference Data From Materials Project: {formula:YMgNi4,spaceGroup:F-43m,id:mp-3433} |
| RD_941557572938_000 | computation | Reference Data From Materials Project: {formula:Ba3Tm(BO3)3,spaceGroup:P6_3cm,id:mp-14385} |
| RD_941568087110_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2V3O12,spaceGroup:P2_1/c,id:mp-775642} |
| RD_941585764612_000 | computation | Reference Data From Materials Project: {formula:NiH6(SO6)2,spaceGroup:P-1,id:mp-746820} |
| RD_941596527733_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pbnm,id:mp-4019} |
| RD_941617247260_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:P2_1/c,id:mp-775806} |
| RD_941644674673_000 | computation | Reference Data From Materials Project: {formula:VCdCuO4,spaceGroup:Ccmm,id:mp-505424} |
| RD_941663132560_000 | computation | Reference Data From Materials Project: {formula:Mn2BiO5,spaceGroup:Pmcb,id:mp-540824} |
| RD_941683989975_000 | computation | Reference Data From Materials Project: {formula:Ba4Nb14O23,spaceGroup:Cmmm,id:mp-4564} |
| RD_941687679504_000 | computation | Reference Data From Materials Project: {formula:Sr3(CoO3)2,spaceGroup:Immm,id:mp-763646} |
| RD_941688520009_000 | computation | Reference Data From Materials Project: {formula:Li5La4TiNb7O28,spaceGroup:P1,id:mp-781824} |
| RD_941692642664_000 | computation | Reference Data From Materials Project: {formula:ErSi3Ni,spaceGroup:Cmmm,id:mp-12386} |
| RD_941694914710_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:P6_3/mmc,id:mp-13138} |
| RD_941703661727_000 | computation | Reference Data From Materials Project: {formula:ZnCrO4,spaceGroup:Cmcm,id:mp-770569} |
| RD_941704567439_000 | computation | Reference Data From Materials Project: {formula:VGaNi,spaceGroup:F-43m,id:mp-961690} |
| RD_941727297429_000 | computation | Reference Data From Materials Project: {formula:Th(CuP)2,spaceGroup:P-3m1,id:mp-9581} |
| RD_941736551240_000 | computation | Reference Data From Materials Project: {formula:BaH4(CO2)3,spaceGroup:I-4,id:mp-698325} |
| RD_941741668476_000 | computation | Reference Data From Materials Project: {formula:HoIn3,spaceGroup:Pm-3m,id:mp-21431} |
| RD_941761704056_000 | computation | Reference Data From Materials Project: {formula:Eu(MnP)2,spaceGroup:P-3m1,id:mp-21474} |
| RD_941795100051_000 | computation | Reference Data From Materials Project: {formula:Sn5(BRh3)2,spaceGroup:P-62m,id:mp-30060} |
| RD_941798519460_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF3)2,spaceGroup:P2_1/c,id:mp-778552} |
| RD_941814149013_000 | computation | Reference Data From Materials Project: {formula:K2PtBr6,spaceGroup:Fm-3m,id:mp-27691} |
| RD_941815074626_000 | computation | Reference Data From Materials Project: {formula:Mn2F7,spaceGroup:P-1,id:mp-765941} |
| RD_941830723953_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:Cmc2_1,id:mp-756098} |
| RD_941848897110_000 | computation | CMn in AFLOW crystal prototype AB6_cF112_227_c_def. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_941858298899_000 | computation | ILi 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_941888455528_000 | computation | Reference Data From Materials Project: {formula:Li6SbS2,spaceGroup:P2_1/c,id:mp-767539} |
| RD_941905278877_000 | computation | Reference Data From Materials Project: {formula:WO2,spaceGroup:P4_2/mnm,id:mp-19372} |
| RD_941914895907_000 | computation | Reference Data From Materials Project: {formula:Ca2FeWO6,spaceGroup:I2mm,id:mp-541519} |
| RD_941925240261_000 | computation | Reference Data From Materials Project: {formula:CaSeO3,spaceGroup:Pbnm,id:mp-754140} |
| RD_941940459225_000 | computation | Reference Data From Materials Project: {formula:LiV3(P3O10)2,spaceGroup:C2ce,id:mp-32464} |
| RD_941942523301_000 | computation | Reference Data From Materials Project: {formula:YCd3,spaceGroup:Fm-3m,id:mp-571059} |
| RD_941959669289_000 | computation | Reference Data From Materials Project: {formula:VBi(PbO3)2,spaceGroup:P2_1/c,id:mp-640883} |
| RD_941973837922_000 | computation | Reference Data From Materials Project: {formula:Nd11In9Pd4,spaceGroup:Cmmm,id:mp-642332} |
| RD_941982575465_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P2,id:mp-763494} |
| RD_941984636601_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-756725} |
| RD_941987986751_000 | computation | Reference Data From Materials Project: {formula:LaGaAu2,spaceGroup:Fm-3m,id:mp-862654} |
| RD_942000800197_000 | computation | Reference Data From Materials Project: {formula:Dy2C3,spaceGroup:I-43d,id:mp-2238} |
| RD_942010103927_000 | computation | Reference Data From Materials Project: {formula:RbGeIO6,spaceGroup:P312,id:mp-549697} |
| RD_942011827640_000 | computation | Reference Data From Materials Project: {formula:K2ScSi4O10F,spaceGroup:I4/m,id:mp-557777} |
| RD_942031871244_000 | computation | Reference Data From Materials Project: {formula:MgNi2,spaceGroup:P6_3/mmc,id:mp-2675} |
| RD_942052566264_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:Fd-3m,id:mp-25595} |
| RD_942053797654_000 | computation | Reference Data From Materials Project: {formula:La3Co4Sn13,spaceGroup:Pm-3n,id:mp-672373} |
| RD_942071038872_000 | computation | Reference Data From Materials Project: {formula:Na3CrCl6,spaceGroup:P-31c,id:mp-28360} |
| RD_942073582537_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_942083626270_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:Pbcm,id:mp-540061} |
| RD_942093475148_000 | computation | Reference Data From Materials Project: {formula:VBr3,spaceGroup:P6_3/mmc,id:mp-865473} |
| RD_942104157463_000 | computation | Reference Data From Materials Project: {formula:KPrPdO3,spaceGroup:C2/m,id:mp-560569} |
| RD_942121806881_000 | computation | Reference Data From Materials Project: {formula:NbSeI,spaceGroup:F-43m,id:mp-23051} |
| RD_942137296814_000 | computation | Reference Data From Materials Project: {formula:La2Ge5Ir3,spaceGroup:Imcb,id:mp-621659} |
| RD_942149451842_000 | computation | Reference Data From Materials Project: {formula:CaHfBe,spaceGroup:F-43m,id:mp-631479} |
| RD_942152072898_000 | computation | Reference Data From Materials Project: {formula:Cs2NbF6,spaceGroup:P-3m1,id:mp-8995} |
| RD_942171930997_000 | computation | Reference Data From Materials Project: {formula:MgCuSb,spaceGroup:F-43m,id:mp-3522} |
| RD_942172824970_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O6,spaceGroup:Cc,id:mp-762409} |
| RD_942179202540_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_942180445554_000 | computation | OSi in AFLOW crystal prototype A2B_tP24_132_fil_n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_942204894417_000 | computation | Reference Data From Materials Project: {formula:Li3Co3NiO8,spaceGroup:P6_3mc,id:mp-764017} |
| RD_942222741633_000 | computation | Reference Data From Materials Project: {formula:NpOs2,spaceGroup:Fd-3m,id:mp-11535} |
| RD_942238035388_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_942273262303_000 | computation | Reference Data From Materials Project: {formula:LiYSi,spaceGroup:P-62m,id:mp-14208} |
| RD_942273685714_000 | computation | Reference Data From Materials Project: {formula:BeSiRu2,spaceGroup:Fm-3m,id:mp-867835} |
| RD_942278007692_000 | computation | Reference Data From Materials Project: {formula:Li2MgCd,spaceGroup:Fm-3m,id:mp-866194} |
| RD_942294972582_000 | computation | Reference Data From Materials Project: {formula:As2O3,spaceGroup:Fd-3m,id:mp-2184} |
| RD_942336866488_000 | computation | ILi 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_942345536061_000 | computation | Reference Data From Materials Project: {formula:NdSiRu,spaceGroup:P4/nmm,id:mp-5239} |
| RD_942348310640_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773940} |
| RD_942361082162_000 | computation | Reference Data From Materials Project: {formula:LiCoS2,spaceGroup:P-3m1,id:mp-753946} |
| RD_942367451458_000 | computation | Reference Data From Materials Project: {formula:CaH16C4(NO)10,spaceGroup:P2_1/c,id:mp-721699} |
| RD_942368903502_000 | computation | Reference Data From Materials Project: {formula:Ba2NbCrO6,spaceGroup:P6_3/mmc,id:mp-619488} |
| RD_942377368507_000 | computation | Reference Data From Materials Project: {formula:Ni2PO5,spaceGroup:Pnma,id:mp-769619} |
| RD_942393276742_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781673} |
| RD_942397095279_000 | computation | Reference Data From Materials Project: {formula:CsTiNiOF5,spaceGroup:Imma,id:mp-41473} |
| RD_942415528123_000 | computation | Reference Data From Materials Project: {formula:LiBiPd2,spaceGroup:Fm-3m,id:mp-861905} |
| RD_942451159230_000 | computation | Reference Data From Materials Project: {formula:TbMg3,spaceGroup:Fm-3m,id:mp-7381} |
| RD_942467470663_000 | computation | Reference Data From Materials Project: {formula:Na2(NiO2)7,spaceGroup:P-1,id:mp-764422} |
| RD_942498708144_000 | computation | Reference Data From Materials Project: {formula:K5Te3,spaceGroup:I4/m,id:mp-644} |
| RD_942503594724_000 | computation | Reference Data From Materials Project: {formula:Sn2Ir,spaceGroup:Fm-3m,id:mp-2083} |
| RD_942507545389_000 | computation | Reference Data From Materials Project: {formula:Cu5(PO5)2,spaceGroup:P-1,id:mp-27589} |
| RD_942550234975_000 | computation | Reference Data From Materials Project: {formula:DyCo3,spaceGroup:R-3m,id:mp-568945} |
| RD_942555421937_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Co3Sb3O16,spaceGroup:Cm,id:mp-775578} |
| RD_942562198180_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:R3,id:mp-774297} |
| RD_942577153848_000 | computation | Reference Data From Materials Project: {formula:EuBi3,spaceGroup:Pm-3m,id:mp-865246} |
| RD_942581445728_000 | computation | Reference Data From Materials Project: {formula:HoHg2,spaceGroup:P6/mmm,id:mp-11461} |
| RD_942600939667_000 | computation | Reference Data From Materials Project: {formula:Na4Sn3F10,spaceGroup:C2/c,id:mp-27310} |
| RD_942603988222_000 | computation | Reference Data From Materials Project: {formula:Li2V3TeO8,spaceGroup:P31c,id:mp-780808} |
| RD_942624615864_000 | computation | Reference Data From Materials Project: {formula:Li4Co13O28,spaceGroup:P1,id:mp-771244} |
| RD_942651824358_000 | computation | Reference Data From Materials Project: {formula:ZrSb,spaceGroup:Cmcm,id:mp-10638} |
| RD_942664505713_000 | computation | Reference Data From Materials Project: {formula:Rb5Si2NiO8,spaceGroup:C2/c,id:mp-633655} |
| RD_942679786744_000 | computation | Reference Data From Materials Project: {formula:NaZnAsO4,spaceGroup:P2_1/c,id:mp-14901} |
| RD_942685555033_000 | computation | Reference Data From Materials Project: {formula:UCo5Si3,spaceGroup:P6_3/m,id:mp-541830} |
| RD_942687738905_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571613} |
| RD_942702588197_000 | computation | Reference Data From Materials Project: {formula:LaGa6,spaceGroup:P4/nbm,id:mp-644739} |
| RD_942707219027_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O13,spaceGroup:P2_1,id:mp-32080} |
| RD_942719854123_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:F-43m,id:mp-37990} |
| RD_942757018781_000 | computation | Reference Data From Materials Project: {formula:CsOsNO3,spaceGroup:Pmcn,id:mp-561383} |
| RD_942768111232_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe3(SbO8)2,spaceGroup:Cm,id:mp-764329} |
| RD_942772455121_000 | computation | Reference Data From Materials Project: {formula:RbPbF3,spaceGroup:P-1,id:mp-605350} |
| RD_942772607288_000 | computation | Reference Data From Materials Project: {formula:CeCuSb2,spaceGroup:P4/nmm,id:mp-672238} |
| RD_942780118985_000 | computation | Reference Data From Materials Project: {formula:SmCo3B2,spaceGroup:P6/mmm,id:mp-5410} |
| RD_942781142791_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-853194} |
| RD_942800459714_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P1,id:mp-774539} |
| RD_942801728415_000 | computation | Reference Data From Materials Project: {formula:Mg2Mo3O8,spaceGroup:P6_3mc,id:mp-19139} |