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_024112665761_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn5O18,spaceGroup:Pbam,id:mp-769512} |
| RD_024113275244_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)2,spaceGroup:P-1,id:mp-762393} |
| RD_024140503484_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556775} |
| RD_024144706060_000 | computation | Reference Data From Materials Project: {formula:Ti2ReNi,spaceGroup:Fm-3m,id:mp-865728} |
| RD_024148222207_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:F-43m,id:mp-22895} |
| RD_024175641975_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556788} |
| RD_024176626399_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_024179179930_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1/m,id:mp-757172} |
| RD_024186762690_000 | computation | Reference Data From Materials Project: {formula:TiAsRh,spaceGroup:F-43m,id:mp-961718} |
| RD_024203350609_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:Pm-3m,id:mp-12107} |
| RD_024222838762_000 | computation | Reference Data From Materials Project: {formula:BaRhO3,spaceGroup:P6_3/mmc,id:mp-7685} |
| RD_024234341810_000 | computation | Reference Data From Materials Project: {formula:BaSn2S3,spaceGroup:P2_1/m,id:mp-27802} |
| RD_024249559688_000 | computation | Reference Data From Materials Project: {formula:YMgRh2,spaceGroup:Fm-3m,id:mp-866165} |
| RD_024250608504_000 | computation | Reference Data From Materials Project: {formula:Re,spaceGroup:P6_3/mmc,id:mp-8} |
| RD_024259745828_000 | computation | Reference Data From Materials Project: {formula:LiTc2Pd,spaceGroup:Fm-3m,id:mp-631334} |
| RD_024270937396_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-924129} |
| RD_024274037923_000 | computation | Reference Data From Materials Project: {formula:ZnNiSb,spaceGroup:F-43m,id:mp-11621} |
| RD_024349121940_000 | computation | Reference Data From Materials Project: {formula:AlS2NCl4,spaceGroup:Pmnb,id:mp-559963} |
| RD_024357266771_000 | computation | Reference Data From Materials Project: {formula:U(SiOs)2,spaceGroup:I4/mmm,id:mp-5786} |
| RD_024388770395_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Fm-3m,id:mp-568560} |
| RD_024396092121_000 | computation | Reference Data From Materials Project: {formula:TlCoO3,spaceGroup:P-1,id:mp-770614} |
| RD_024398522513_000 | computation | Reference Data From Materials Project: {formula:AsO2,spaceGroup:Pmcn,id:mp-27356} |
| RD_024431035487_000 | computation | Reference Data From Materials Project: {formula:Dy2Bi2O7,spaceGroup:Fd-3m,id:mp-769189} |
| RD_024435884320_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:P2_1/c,id:mp-776688} |
| RD_024438808912_000 | computation | Reference Data From Materials Project: {formula:ScIr,spaceGroup:Pm-3m,id:mp-1129} |
| RD_024457142176_000 | computation | MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_024463986244_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Fe,spaceGroup:Im-3m,id:mp-642477} |
| RD_024468749119_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:C222,id:mp-765849} |
| RD_024476685610_000 | computation | Reference Data From Materials Project: {formula:FeSnRu2,spaceGroup:Fm-3m,id:mp-636599} |
| RD_024479841668_000 | computation | Reference Data From Materials Project: {formula:Pr9O16,spaceGroup:P-1,id:mp-557002} |
| RD_024508636742_000 | computation | Reference Data From Materials Project: {formula:Ho2TiO5,spaceGroup:Cm,id:mp-530953} |
| RD_024517198460_000 | computation | Reference Data From Materials Project: {formula:UBi,spaceGroup:Fm-3m,id:mp-22886} |
| RD_024517400240_000 | computation | Reference Data From Materials Project: {formula:PuAl2,spaceGroup:Fd-3m,id:mp-21416} |
| RD_024523705695_000 | computation | Reference Data From Materials Project: {formula:RbCaF3,spaceGroup:Pm-3m,id:mp-3654} |
| RD_024525926439_000 | computation | Reference Data From Materials Project: {formula:Ba3CoSb2O9,spaceGroup:P6_3/mmc,id:mp-19337} |
| RD_024554207251_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ge,spaceGroup:Fm-3m,id:mp-862667} |
| RD_024565766397_000 | computation | Reference Data From Materials Project: {formula:Ti5O8,spaceGroup:P1,id:mp-759920} |
| RD_024567050594_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556392} |
| RD_024568241510_000 | computation | Reference Data From Materials Project: {formula:TiI3,spaceGroup:Pmnm,id:mp-23264} |
| RD_024581240860_000 | computation | Reference Data From Materials Project: {formula:Mn21Sn9O40,spaceGroup:I-4,id:mp-767308} |
| RD_024611907630_000 | computation | Reference Data From Materials Project: {formula:LiAg2Ge,spaceGroup:Fm-3m,id:mp-9472} |
| RD_024617270300_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P-1,id:mp-768797} |
| RD_024620649663_000 | computation | Reference Data From Materials Project: {formula:Nb2FeO6,spaceGroup:Pnab,id:mp-645545} |
| RD_024621808873_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Co3O16,spaceGroup:Cm,id:mp-761998} |
| RD_024645471463_000 | computation | Reference Data From Materials Project: {formula:Ag10Te4Br3,spaceGroup:Ccm2_1,id:mp-568386} |
| RD_024645560759_000 | computation | CoTi 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_024651976265_000 | computation | Reference Data From Materials Project: {formula:Ga(IO3)3,spaceGroup:P6_3,id:mp-561104} |
| RD_024655613856_000 | computation | Reference Data From Materials Project: {formula:Ba3B(PO4)3,spaceGroup:Ibca,id:mp-6578} |
| RD_024667091777_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:Pnma,id:mp-504251} |
| RD_024699598292_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:Pmcm,id:mp-571387} |
| RD_024717213100_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_024724902312_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P6_3mc,id:mp-8884} |
| RD_024729556920_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:P2_1,id:mp-764978} |
| RD_024739385093_000 | computation | Reference Data From Materials Project: {formula:ErAgSn,spaceGroup:P-62m,id:mp-13265} |
| RD_024747271173_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P4_12_12,id:mp-557} |
| RD_024764896677_000 | computation | Reference Data From Materials Project: {formula:Na2TlBi,spaceGroup:Fm-3m,id:mp-864898} |
| RD_024771459788_000 | computation | Reference Data From Materials Project: {formula:HoPbAu,spaceGroup:F-43m,id:mp-30389} |
| RD_024804932418_000 | computation | SZn 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': 2} |
| RD_024840846648_000 | computation | Reference Data From Materials Project: {formula:Li34(YSb2)13,spaceGroup:P3m1,id:mp-530670} |
| RD_024860522808_000 | computation | Reference Data From Materials Project: {formula:ErGaPd,spaceGroup:Pmnb,id:mp-31387} |
| RD_024864601235_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:P6_3/mmc,id:mp-2347} |
| RD_024867648126_000 | computation | Reference Data From Materials Project: {formula:Co3SbO8,spaceGroup:R-3m,id:mp-765847} |
| RD_024878222543_000 | computation | Reference Data From Materials Project: {formula:Ce8Ni18P11,spaceGroup:P-6m2,id:mp-571125} |
| RD_024893276901_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Nb(PO4)6,spaceGroup:R3,id:mp-776888} |
| RD_024916014458_000 | computation | Reference Data From Materials Project: {formula:YbLiGe,spaceGroup:P-62m,id:mp-8482} |
| RD_024919698065_000 | computation | Reference Data From Materials Project: {formula:TbSnAu2,spaceGroup:Fm-3m,id:mp-864599} |
| RD_024933517523_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_024944883903_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1,id:mp-777067} |
| RD_024947993116_000 | computation | CNb 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_024952407103_000 | computation | Reference Data From Materials Project: {formula:Be12Cr,spaceGroup:I4/mmm,id:mp-1590} |
| RD_024967146885_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_024968812208_000 | computation | Reference Data From Materials Project: {formula:NdMgHg2,spaceGroup:Fm-3m,id:mp-864924} |
| RD_024978395113_000 | computation | FeNb in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_024980399341_000 | computation | Reference Data From Materials Project: {formula:Cr(PS3)3,spaceGroup:P1,id:mp-675980} |
| RD_024992410276_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_024995156720_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6_3/mmc,id:mp-11284} |
| RD_024997065855_000 | computation | Reference Data From Materials Project: {formula:EuGe2,spaceGroup:P-3m1,id:mp-22116} |
| RD_025004036997_000 | computation | Ce 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_025017274959_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P1,id:mp-765378} |
| RD_025019098140_000 | computation | Reference Data From Materials Project: {formula:Sc6FeSb2,spaceGroup:P-62m,id:mp-11201} |
| RD_025035664450_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_271635016552_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_271635016552_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_025037524001_000 | computation | Reference Data From Materials Project: {formula:ZrAgB,spaceGroup:F-43m,id:mp-961701} |
| RD_025058660255_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:C2,id:mp-676450} |
| RD_025068052062_000 | computation | Reference Data From Materials Project: {formula:UH2Se2O9,spaceGroup:C2/c,id:mp-696467} |
| RD_025080181262_000 | computation | Reference Data From Materials Project: {formula:Eu2BaMn2O7,spaceGroup:Cmcm,id:mp-579071} |
| RD_025097368553_000 | computation | Reference Data From Materials Project: {formula:Ba2LaI7,spaceGroup:C2/c,id:mp-755770} |
| RD_025109071916_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_025110592014_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_025113078191_000 | computation | NbNi in AFLOW crystal prototype A5B_cF96_227_ef_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_025113135636_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P2/c,id:mp-768055} |
| RD_025123407334_000 | computation | Reference Data From Materials Project: {formula:LiMnNbO4,spaceGroup:Imma,id:mp-769557} |
| RD_025127356634_000 | computation | Reference Data From Materials Project: {formula:Na2Zn2O3,spaceGroup:P4_32_12,id:mp-554845} |
| RD_025133006749_000 | computation | Reference Data From Materials Project: {formula:BaSm2ZnO5,spaceGroup:Pmcn,id:mp-6452} |
| RD_025137195728_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556000} |
| RD_025153424028_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:P-4m2,id:mp-570922} |
| RD_025179915508_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_025217555612_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd3Te4,spaceGroup:C2/c,id:mp-29901} |
| RD_025239277926_000 | computation | Reference Data From Materials Project: {formula:AgGeO3,spaceGroup:P2_12_12,id:mp-779706} |
| RD_025255803556_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2NiO6,spaceGroup:C2/m,id:mp-771842} |
| RD_025264704669_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe2Ni3O16,spaceGroup:Cm,id:mp-763932} |
| RD_025271546218_000 | computation | OZn 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_025277438271_000 | computation | Reference Data From Materials Project: {formula:BNF8,spaceGroup:P-42_1m,id:mp-4674} |
| RD_025280771456_000 | computation | Reference Data From Materials Project: {formula:CaCrF5,spaceGroup:C2/c,id:mp-556748} |
| RD_025301806412_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_025302727425_000 | computation | Reference Data From Materials Project: {formula:CsCoH18N6(ClO2)4,spaceGroup:Cm,id:mp-705517} |
| RD_025307440712_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765169} |
| RD_025324272278_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_025339834642_000 | computation | Reference Data From Materials Project: {formula:Cu3BiSe2ClO8,spaceGroup:Pmnm,id:mp-505104} |
| RD_025339896845_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_025372867265_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Fe3Sn3O16,spaceGroup:Cm,id:mp-777903} |
| RD_025373796898_000 | computation | Reference Data From Materials Project: {formula:SmF3,spaceGroup:Pbnm,id:mp-7384} |
| RD_025376651201_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2Cu(PO4)6,spaceGroup:R3,id:mp-777685} |
| RD_025393746399_000 | computation | Reference Data From Materials Project: {formula:RbSb,spaceGroup:P2_12_12_1,id:mp-7444} |
| RD_025399888067_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-850410} |
| RD_025410100553_000 | computation | Reference Data From Materials Project: {formula:FeH10N2OF5,spaceGroup:Pnab,id:mp-25753} |
| RD_025421565332_000 | computation | Reference Data From Materials Project: {formula:K(CuSe)2,spaceGroup:I4/mmm,id:mp-567657} |
| RD_025435244649_000 | computation | Reference Data From Materials Project: {formula:K2NaNiF6,spaceGroup:Fm-3m,id:mp-556757} |
| RD_025445321320_000 | computation | Reference Data From Materials Project: {formula:Th3P4,spaceGroup:I-43d,id:mp-1347} |
| RD_025448423659_000 | computation | Reference Data From Materials Project: {formula:NaTl2MoF6,spaceGroup:Fm-3m,id:mp-555970} |
| RD_025488137741_000 | computation | Reference Data From Materials Project: {formula:K3HRhC5N5O,spaceGroup:P-1,id:mp-697108} |
| RD_025506854455_000 | computation | Reference Data From Materials Project: {formula:Dy3BWO9,spaceGroup:P6_3,id:mp-645246} |
| RD_025509034902_000 | computation | Reference Data From Materials Project: {formula:In4Au9,spaceGroup:P-43m,id:mp-680545} |
| RD_025525135629_000 | computation | Reference Data From Materials Project: {formula:P2H12BrN7,spaceGroup:P-1,id:mp-758953} |
| RD_025541946568_000 | computation | Reference Data From Materials Project: {formula:KNa2Zn3(PO4)3,spaceGroup:P6_3,id:mp-14536} |
| RD_025547277707_000 | computation | Reference Data From Materials Project: {formula:In2NiS4,spaceGroup:Imcm,id:mp-674493} |
| RD_025554990218_000 | computation | Reference Data From Materials Project: {formula:Bi4(B2O5)3,spaceGroup:C2/c,id:mp-768923} |
| RD_025579411356_000 | computation | Reference Data From Materials Project: {formula:ZrBeSi,spaceGroup:P6_3/mmc,id:mp-10200} |
| RD_025585444743_000 | computation | Reference Data From Materials Project: {formula:K2Be3Zn2F12,spaceGroup:P2_13,id:mp-6372} |
| RD_025587791337_000 | computation | Reference Data From Materials Project: {formula:Pm2CoIr,spaceGroup:Fm-3m,id:mp-863660} |
| RD_025594279628_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3Ni(SO4)6,spaceGroup:P1,id:mp-772687} |
| RD_025597078217_000 | computation | Reference Data From Materials Project: {formula:Ho2SO2,spaceGroup:P6_3/mmc,id:mp-756922} |
| RD_025605378590_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:Pbca,id:mp-770329} |
| RD_025607412345_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:Cc,id:mp-694534} |
| RD_025614203984_000 | computation | Reference Data From Materials Project: {formula:Yb11GaSb9,spaceGroup:Ic2a,id:mp-569811} |
| RD_025634066196_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:Fm-3m,id:mp-12087} |
| RD_025636040922_000 | computation | Reference Data From Materials Project: {formula:Li8VNi3(PO4)6,spaceGroup:R3,id:mp-765328} |
| RD_025637916550_000 | computation | Reference Data From Materials Project: {formula:KLa(PS3)2,spaceGroup:P2_1/c,id:mp-560649} |
| RD_025665934964_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:Pnnm,id:mp-776815} |
| RD_025666028766_000 | computation | Reference Data From Materials Project: {formula:Li3La5Ti6Nb2O26,spaceGroup:P2/c,id:mp-774524} |
| RD_025670127505_000 | computation | Reference Data From Materials Project: {formula:KSiPCO7,spaceGroup:P2_1,id:mp-772843} |
| RD_025686325659_000 | computation | KNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_025690382017_000 | computation | Reference Data From Materials Project: {formula:MgCu2,spaceGroup:Fd-3m,id:mp-1038} |
| RD_025716375899_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F6,spaceGroup:C2/m,id:mp-779899} |
| RD_025725916939_000 | computation | Reference Data From Materials Project: {formula:GdFe2,spaceGroup:Fd-3m,id:mp-20089} |
| RD_025728531516_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3(SbO8)2,spaceGroup:P1,id:mp-763292} |
| RD_025729853645_000 | computation | Reference Data From Materials Project: {formula:LiCr(SO4)2,spaceGroup:P1,id:mp-868649} |
| RD_025758552666_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiN,spaceGroup:Fd-3m,id:mp-542028} |
| RD_025775101847_000 | computation | Reference Data From Materials Project: {formula:Ta2TiO6,spaceGroup:C2/m,id:mp-753676} |
| RD_025781877038_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:Pmcn,id:mp-9475} |
| RD_025792326226_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4MnO12,spaceGroup:P1,id:mp-771928} |
| RD_025813601443_000 | computation | Reference Data From Materials Project: {formula:HoTl3,spaceGroup:Pm-3m,id:mp-2013} |
| RD_025815966806_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P-1,id:mp-504211} |
| RD_025816600877_000 | computation | Reference Data From Materials Project: {formula:Ti3SnH,spaceGroup:Pm-3m,id:mp-644483} |
| RD_025869001682_000 | computation | Reference Data From Materials Project: {formula:BaSr3I8,spaceGroup:I4/mmm,id:mp-754736} |
| RD_025879128654_000 | computation | Reference Data From Materials Project: {formula:HgHClO4,spaceGroup:Pcmb,id:mp-24294} |
| RD_025888852170_000 | computation | Reference Data From Materials Project: {formula:BaSb2F12,spaceGroup:P1,id:mp-554765} |
| RD_025889030767_000 | computation | Reference Data From Materials Project: {formula:BS2,spaceGroup:P2_1/c,id:mp-540668} |
| RD_025890333125_000 | computation | Reference Data From Materials Project: {formula:Lu6WO12,spaceGroup:R-3,id:mp-773285} |
| RD_025890840443_000 | computation | Reference Data From Materials Project: {formula:TbFe2,spaceGroup:Fd-3m,id:mp-589} |
| RD_025904490100_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_025919434324_000 | computation | Reference Data From Materials Project: {formula:LaCuSe2,spaceGroup:P2_1/c,id:mp-11790} |
| RD_025926599708_000 | computation | Reference Data From Materials Project: {formula:ZrTe3O8,spaceGroup:Ia3,id:mp-4759} |
| RD_025938008778_000 | computation | Reference Data From Materials Project: {formula:TiBrO,spaceGroup:P1,id:mp-667198} |
| RD_025948295289_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-764168} |
| RD_025962163013_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:Immm,id:mp-568050} |
| RD_025978086610_000 | computation | Reference Data From Materials Project: {formula:ZrCuF6,spaceGroup:R-3,id:mp-8096} |
| RD_025989922713_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Cu(PO4)6,spaceGroup:P1,id:mp-769476} |
| RD_025990298186_000 | computation | Reference Data From Materials Project: {formula:LaMg2H7,spaceGroup:P4_12_12,id:mp-703316} |
| RD_025995208610_000 | computation | Ar 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_026017922538_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:P-62m,id:mp-3197} |
| RD_026022369730_000 | computation | Reference Data From Materials Project: {formula:SmSi3Rh5,spaceGroup:P6_3/m,id:mp-21780} |
| RD_026033358710_000 | computation | Reference Data From Materials Project: {formula:Ag7(PbO3)3,spaceGroup:C2/m,id:mp-757612} |
| RD_026095633669_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3SO12,spaceGroup:P-43n,id:mp-19314} |
| RD_026096049618_000 | computation | Reference Data From Materials Project: {formula:Li7Mn11O24,spaceGroup:P-1,id:mp-34461} |
| RD_026101639781_000 | computation | Reference Data From Materials Project: {formula:NbInRu2,spaceGroup:Fm-3m,id:mp-864788} |
| RD_026106445416_000 | computation | Reference Data From Materials Project: {formula:Ba3Sn2O7,spaceGroup:Ccmm,id:mp-770846} |
| RD_026115706763_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pnam,id:mp-764286} |
| RD_026137190278_000 | computation | Reference Data From Materials Project: {formula:BaHf2As,spaceGroup:Fm-3m,id:mp-631569} |
| RD_026147682760_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:P-1,id:mp-780393} |
| RD_026153066736_000 | computation | Reference Data From Materials Project: {formula:Na3P6N11,spaceGroup:P2_13,id:mp-28161} |
| RD_026161550641_000 | computation | Reference Data From Materials Project: {formula:Fe3PH6PbSO14,spaceGroup:R3m,id:mp-735523} |
| RD_026213804515_000 | computation | Reference Data From Materials Project: {formula:Sc(GaFe)6,spaceGroup:Immm,id:mp-11438} |
| RD_026224285495_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773609} |
| RD_026227268225_000 | computation | Reference Data From Materials Project: {formula:Li2TiCrO4,spaceGroup:Imcm,id:mp-773295} |
| RD_026227995768_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-780904} |
| RD_026228046047_000 | computation | Reference Data From Materials Project: {formula:TmSnRh2,spaceGroup:Fm-3m,id:mp-865252} |
| RD_026229363597_000 | computation | Reference Data From Materials Project: {formula:Er2In,spaceGroup:P6_3/mmc,id:mp-877} |
| RD_026246216821_000 | computation | Reference Data From Materials Project: {formula:NbBiO4,spaceGroup:Pbnn,id:mp-23413} |
| RD_026289462199_000 | computation | Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_026293442100_000 | computation | Reference Data From Materials Project: {formula:HfBrN,spaceGroup:Pmmn,id:mp-568346} |
| RD_026299692668_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-601223} |
| RD_026305761066_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pn-3m,id:mp-561301} |
| RD_026329924802_000 | computation | Reference Data From Materials Project: {formula:FeMo3S4,spaceGroup:P-1,id:mp-27380} |
| RD_026350677357_000 | computation | Reference Data From Materials Project: {formula:Hg2H10C3NCl5,spaceGroup:P-1,id:mp-571435} |
| RD_026376668625_000 | computation | Reference Data From Materials Project: {formula:Sm3TaO7,spaceGroup:Cmcm,id:mp-755941} |
| RD_026381858326_000 | computation | Reference Data From Materials Project: {formula:CaCu2O3,spaceGroup:Pnmm,id:mp-7466} |
| RD_026394553965_000 | computation | Reference Data From Materials Project: {formula:Mo8P9H56N12ClO56,spaceGroup:P-4,id:mp-604773} |
| RD_026399513668_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-42m,id:mp-549869} |
| RD_026402729806_000 | computation | Reference Data From Materials Project: {formula:Pb13(Br3O5)2,spaceGroup:C2/c,id:mp-622491} |
| RD_026410421659_000 | computation | Reference Data From Materials Project: {formula:CeCo5,spaceGroup:P6/mmm,id:mp-764} |
| RD_026440016962_000 | computation | Reference Data From Materials Project: {formula:HfSnPd,spaceGroup:F-43m,id:mp-11869} |
| RD_026451133192_000 | computation | Reference Data From Materials Project: {formula:V4O7,spaceGroup:P-1,id:mp-510414} |
| RD_026458377628_000 | computation | Reference Data From Materials Project: {formula:Ta2Tl4S11,spaceGroup:P-1,id:mp-18344} |
| RD_026462443697_000 | computation | Reference Data From Materials Project: {formula:TbPt3,spaceGroup:Pm-3m,id:mp-1549} |
| RD_026475430962_000 | computation | Reference Data From Materials Project: {formula:Hf5CuSn3,spaceGroup:P6_3/mcm,id:mp-31469} |
| RD_026497495434_000 | computation | Reference Data From Materials Project: {formula:Eu2Al42O65,spaceGroup:P1,id:mp-685394} |
| RD_026500332581_000 | computation | Reference Data From Materials Project: {formula:TaAsO4,spaceGroup:Cmc2_1,id:mp-756401} |
| RD_026529320929_000 | computation | Reference Data From Materials Project: {formula:CuAsSe2,spaceGroup:I-42d,id:mp-33975} |
| RD_026548017641_000 | computation | Reference Data From Materials Project: {formula:CsEr2Cu3Se5,spaceGroup:Cmcm,id:mp-542482} |
| RD_026589352754_000 | computation | Reference Data From Materials Project: {formula:Sm2Cu2O5,spaceGroup:Pn2_1a,id:mp-768866} |
| RD_026592456360_000 | computation | Reference Data From Materials Project: {formula:LiTiVO4,spaceGroup:Imcm,id:mp-763509} |
| RD_026637971696_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_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_026639564638_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-850763} |
| RD_026640987009_000 | computation | Reference Data From Materials Project: {formula:YbPmRh2,spaceGroup:Fm-3m,id:mp-865905} |
| RD_026643034627_000 | computation | Reference Data From Materials Project: {formula:Li2V5CuO12,spaceGroup:C2,id:mp-776487} |
| RD_026645799123_000 | computation | Reference Data From Materials Project: {formula:KCeS2,spaceGroup:R-3m,id:mp-7329} |
| RD_026678990318_000 | computation | Reference Data From Materials Project: {formula:Ta3Sn,spaceGroup:Pm-3n,id:mp-30871} |
| RD_026687241419_000 | computation | Reference Data From Materials Project: {formula:Mn(Bi5O8)5,spaceGroup:C2,id:mp-763158} |
| RD_026695046176_000 | computation | Reference Data From Materials Project: {formula:Sr2VO4,spaceGroup:I4/mmm,id:mp-18972} |
| RD_026697400916_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_026698616853_000 | computation | Reference Data From Materials Project: {formula:La8Ru4O21,spaceGroup:P6_3cm,id:mp-559854} |
| RD_026714039889_000 | computation | Reference Data From Materials Project: {formula:BaCu2SnS4,spaceGroup:P3_121,id:mp-17954} |
| RD_026727785942_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pcma,id:mp-22734} |
| RD_026739021970_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-767163} |
| RD_026749610219_000 | computation | Reference Data From Materials Project: {formula:Li3InO3,spaceGroup:P-31c,id:mp-27417} |
| RD_026751933895_000 | computation | Reference Data From Materials Project: {formula:PmIn3,spaceGroup:Pm-3m,id:mp-862920} |
| RD_026752412050_000 | computation | Reference Data From Materials Project: {formula:BaLa2Br8,spaceGroup:I-4,id:mp-755451} |
| RD_026756045136_000 | computation | Reference Data From Materials Project: {formula:KI3F16,spaceGroup:P2_1/c,id:mp-28634} |
| RD_026762609374_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764415} |
| RD_026774658393_000 | computation | Reference Data From Materials Project: {formula:Y2MgSe4,spaceGroup:Fd-3m,id:mp-15803} |
| RD_026781358200_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_026805698074_000 | computation | Reference Data From Materials Project: {formula:Li2VSi4O11,spaceGroup:I4/m,id:mp-766748} |
| RD_026829021742_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Cc,id:mp-756443} |
| RD_026831548173_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_026840437890_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1/c,id:mp-767783} |
| RD_026885927068_000 | computation | Reference Data From Materials Project: {formula:U3P4,spaceGroup:I-43d,id:mp-787} |
| RD_026929188698_000 | computation | Reference Data From Materials Project: {formula:Li3Ga7,spaceGroup:R-3m,id:mp-567306} |
| RD_026939944252_000 | computation | Reference Data From Materials Project: {formula:Mn5Ge2,spaceGroup:P6_3cm,id:mp-704981} |
| RD_026941541256_000 | computation | Reference Data From Materials Project: {formula:Li4Mo3O8,spaceGroup:R-3m,id:mp-690551} |
| RD_026943159690_000 | computation | Reference Data From Materials Project: {formula:Be2W,spaceGroup:P6_3/mmc,id:mp-11282} |
| RD_026954975346_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_026985236670_000 | computation | Reference Data From Materials Project: {formula:BaZnSnS4,spaceGroup:F2dd,id:mp-13593} |
| RD_026999717566_000 | computation | Reference Data From Materials Project: {formula:KZrTl2OF5,spaceGroup:I4mm,id:mp-40204} |
| RD_027003944843_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:Fm-3m,id:mp-957} |
| RD_027014242693_000 | computation | Reference Data From Materials Project: {formula:CsCrI3,spaceGroup:Pnca,id:mp-580597} |
| RD_027049591684_000 | computation | Reference Data From Materials Project: {formula:TmInPt,spaceGroup:P-62m,id:mp-20103} |
| RD_027069971909_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_869678527986_000 and ClusterEnergyAndForces_7atom_Si__TE_869678527986_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_027078034230_000 | computation | Reference Data From Materials Project: {formula:ReBi3O8,spaceGroup:P2_13,id:mp-28287} |
| RD_027078663097_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta2CdO9,spaceGroup:P-3m1,id:mp-554669} |
| RD_027082337904_000 | computation | Reference Data From Materials Project: {formula:TbInRh2,spaceGroup:Fm-3m,id:mp-864876} |
| RD_027099135697_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe11O24,spaceGroup:P1,id:mp-694952} |
| RD_027135895261_000 | computation | Reference Data From Materials Project: {formula:KAs2F7,spaceGroup:P2_1/c,id:mp-28085} |
| RD_027140569113_000 | computation | SZn 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': 2} |
| RD_027142695313_000 | computation | Reference Data From Materials Project: {formula:DySb,spaceGroup:Fm-3m,id:mp-1007} |
| RD_027147833303_000 | computation | OZn 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_027177669173_000 | computation | Reference Data From Materials Project: {formula:ZnBr2,spaceGroup:I4_1/acd,id:mp-647579} |
| RD_027187948941_000 | computation | Reference Data From Materials Project: {formula:Ba3La2Ti3Cr2O15,spaceGroup:Cmmm,id:mp-705457} |
| RD_027204717931_000 | computation | Reference Data From Materials Project: {formula:Lu4Ge6Ru7,spaceGroup:Im-3m,id:mp-505680} |
| RD_027216758764_000 | computation | Reference Data From Materials Project: {formula:Mn(Ni9O10)2,spaceGroup:I4/mmm,id:mp-763814} |
| RD_027229237621_000 | computation | Reference Data From Materials Project: {formula:TbNa5(WO4)4,spaceGroup:I4_1/a,id:mp-19463} |
| RD_027240894701_000 | computation | Reference Data From Materials Project: {formula:P3RhO9,spaceGroup:Cc,id:mp-14935} |
| RD_027240936584_000 | computation | Reference Data From Materials Project: {formula:V2F7,spaceGroup:Ibmm,id:mp-765229} |
| RD_027254289049_000 | computation | Reference Data From Materials Project: {formula:Tb2Co3Si5,spaceGroup:C2/c,id:mp-10318} |
| RD_027266294381_000 | computation | Reference Data From Materials Project: {formula:Yb3GaC,spaceGroup:Pm-3m,id:mp-21206} |
| RD_027267280361_000 | computation | Reference Data From Materials Project: {formula:Sr5Ge3,spaceGroup:I4/mcm,id:mp-17757} |
| RD_027269124283_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2C4SO16,spaceGroup:Fd3,id:mp-769261} |
| RD_027286727307_000 | computation | Li 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_027288679530_000 | computation | Reference Data From Materials Project: {formula:VCoB3,spaceGroup:Cmcm,id:mp-10057} |
| RD_027316922067_000 | computation | Reference Data From Materials Project: {formula:Li6MnFeP2(CO7)2,spaceGroup:Pm,id:mp-767285} |
| RD_027326900170_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co2Sb3O16,spaceGroup:Cm,id:mp-770636} |
| RD_027336703492_000 | computation | Reference Data From Materials Project: {formula:CsLaZr6FeCl18,spaceGroup:P-31c,id:mp-569543} |
| RD_027386419197_000 | computation | Reference Data From Materials Project: {formula:BaRuO3,spaceGroup:R-3m,id:mp-5773} |
| RD_027396422145_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:Cc,id:mp-6318} |
| RD_027398460920_000 | computation | Reference Data From Materials Project: {formula:PbCClO2,spaceGroup:C2/m,id:mp-552056} |
| RD_027406416701_000 | computation | Reference Data From Materials Project: {formula:Li5B7S13,spaceGroup:Cc,id:mp-532413} |
| RD_027427981215_000 | computation | Reference Data From Materials Project: {formula:K3Y(BO3)2,spaceGroup:Pmnn,id:mp-555495} |
| RD_027436105987_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_027437450957_000 | computation | Reference Data From Materials Project: {formula:Dy2In,spaceGroup:P6_3/mmc,id:mp-21351} |
| RD_027439900949_000 | computation | Reference Data From Materials Project: {formula:KRb2FeF6,spaceGroup:Fm-3m,id:mp-561067} |
| RD_027466989000_000 | computation | Reference Data From Materials Project: {formula:Li2PbO3,spaceGroup:C2/c,id:mp-674176} |
| RD_027491939736_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P1,id:mp-850932} |
| RD_027495537595_000 | computation | Reference Data From Materials Project: {formula:Si3Ir,spaceGroup:P6_3mc,id:mp-569802} |
| RD_027498321429_000 | computation | Reference Data From Materials Project: {formula:TaRh3,spaceGroup:Pm-3m,id:mp-1020} |
| RD_027500295455_000 | computation | Reference Data From Materials Project: {formula:Y(SiIr)2,spaceGroup:P4/nmm,id:mp-3896} |
| RD_027512621232_000 | computation | Reference Data From Materials Project: {formula:HfZnAu2,spaceGroup:Fm-3m,id:mp-866117} |
| RD_027517920114_000 | computation | Reference Data From Materials Project: {formula:Rb3HoO3,spaceGroup:C2/m,id:mp-754161} |
| RD_027523688996_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(PO4)4,spaceGroup:Pc,id:mp-767453} |
| RD_027525009192_000 | computation | Reference Data From Materials Project: {formula:La4C5Cl2,spaceGroup:P-1,id:mp-647035} |
| RD_027534638242_000 | computation | CdTe 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': 2} |
| RD_027541933780_000 | computation | Reference Data From Materials Project: {formula:Ba4Cu3Ge20,spaceGroup:Pm-3n,id:mp-669542} |
| RD_027590531982_000 | computation | Reference Data From Materials Project: {formula:Zr4CdO9,spaceGroup:C2/m,id:mp-676286} |
| RD_027597921703_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:P1,id:mp-767320} |
| RD_027610151994_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Co(PO4)12,spaceGroup:P1,id:mp-763533} |
| RD_027617320308_000 | computation | Reference Data From Materials Project: {formula:GdBi,spaceGroup:Fm-3m,id:mp-614481} |
| RD_027642714334_000 | computation | Reference Data From Materials Project: {formula:HoIr2,spaceGroup:Fd-3m,id:mp-928} |
| RD_027645634134_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:Cmmm,id:mp-780013} |
| RD_027650655128_000 | computation | Reference Data From Materials Project: {formula:Ti(SO4)2,spaceGroup:R3,id:mp-772410} |
| RD_027696111517_000 | computation | Reference Data From Materials Project: {formula:Mn4SiO7,spaceGroup:P6_3,id:mp-19591} |
| RD_027715366722_000 | computation | Reference Data From Materials Project: {formula:PuIO,spaceGroup:P4/nmm,id:mp-647604} |
| RD_027721139464_000 | computation | Reference Data From Materials Project: {formula:BaSb2F12,spaceGroup:P1,id:mp-861962} |
| RD_027738738995_000 | computation | Reference Data From Materials Project: {formula:KHgSb,spaceGroup:P6_3/mmc,id:mp-10763} |
| RD_027741758397_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Sn,spaceGroup:P-6m2,id:mp-570677} |
| RD_027779051064_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:Pm,id:mp-758020} |
| RD_027779572822_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn3O10,spaceGroup:Cmm2,id:mp-757375} |
| RD_027801494445_000 | computation | Reference Data From Materials Project: {formula:Tl2O3,spaceGroup:Ia3,id:mp-1658} |
| RD_027812217688_000 | computation | ClNa 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_027833709605_000 | computation | Reference Data From Materials Project: {formula:LaTaO4,spaceGroup:P2_1/c,id:mp-4421} |
| RD_027840163934_000 | computation | Reference Data From Materials Project: {formula:MnCr(PO4)2,spaceGroup:R3,id:mp-780896} |
| RD_027873995237_000 | computation | Reference Data From Materials Project: {formula:Ho5Si4,spaceGroup:Pnam,id:mp-542829} |
| RD_027874200719_000 | computation | Reference Data From Materials Project: {formula:Ba(BrO3)2,spaceGroup:C2/c,id:mp-554626} |
| RD_027888502204_000 | computation | Reference Data From Materials Project: {formula:BaY3Cl11,spaceGroup:Pbmm,id:mp-769003} |
| RD_027936183393_000 | computation | OZn 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_027961102544_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_322,id:mp-559091} |
| RD_027973452402_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2Cl9,spaceGroup:P-3m1,id:mp-634977} |
| RD_027980225988_000 | computation | Reference Data From Materials Project: {formula:RbTiBr3,spaceGroup:P6_3/mmc,id:mp-569807} |
| RD_028012276477_000 | computation | Reference Data From Materials Project: {formula:NiP2H24(C2O7)2,spaceGroup:P2_1/c,id:mp-566493} |
| RD_028015174614_000 | computation | Reference Data From Materials Project: {formula:Na(NO2)2,spaceGroup:C2/m,id:mp-677548} |
| RD_028032198821_000 | computation | Reference Data From Materials Project: {formula:KSbClF3,spaceGroup:Pbca,id:mp-23634} |
| RD_028035838378_000 | computation | Reference Data From Materials Project: {formula:Nd2NiO4,spaceGroup:Immm,id:mp-765406} |
| RD_028047365448_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-984} |
| RD_028065456777_000 | computation | Reference Data From Materials Project: {formula:Sr2CoWO6,spaceGroup:Fm-3m,id:mp-561559} |
| RD_028066843101_000 | computation | Reference Data From Materials Project: {formula:ErAg(PSe3)2,spaceGroup:P-31c,id:mp-13384} |
| RD_028080638182_000 | computation | Reference Data From Materials Project: {formula:Eu3Al5O12,spaceGroup:Ia-3d,id:mp-21757} |
| RD_028111228206_000 | computation | Reference Data From Materials Project: {formula:CaP2H2O7,spaceGroup:C2/c,id:mp-643898} |
| RD_028111887239_000 | computation | Reference Data From Materials Project: {formula:TbTl3,spaceGroup:Pm-3m,id:mp-1886} |
| RD_028113627050_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:C2/m,id:mp-770727} |
| RD_028127044911_000 | computation | Reference Data From Materials Project: {formula:BaMoSeO6,spaceGroup:P2_1/c,id:mp-566189} |
| RD_028127503671_000 | computation | Reference Data From Materials Project: {formula:Cs2SiF6,spaceGroup:Fm-3m,id:mp-4047} |
| RD_028139352609_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_121,id:mp-634} |
| RD_028145431336_000 | computation | Reference Data From Materials Project: {formula:Li5MnP2(O4F)2,spaceGroup:P3,id:mp-762699} |
| RD_028152104644_000 | computation | Reference Data From Materials Project: {formula:URu3,spaceGroup:Pm-3m,id:mp-1263} |
| RD_028159820292_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-780004} |
| RD_028164276887_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:Cc,id:mp-766853} |
| RD_028168026561_000 | computation | Reference Data From Materials Project: {formula:Gd2Be2GeO7,spaceGroup:P-42_1m,id:mp-650715} |
| RD_028203441929_000 | computation | Reference Data From Materials Project: {formula:LuGaRh2,spaceGroup:Fm-3m,id:mp-865609} |
| RD_028205314265_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMoO6,spaceGroup:Fm-3m,id:mp-19403} |
| RD_028210388679_000 | computation | Reference Data From Materials Project: {formula:In2Cl3,spaceGroup:Pnam,id:mp-667324} |
| RD_028212909104_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_028227625806_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:P2_13,id:mp-768199} |
| RD_028239439883_000 | computation | Reference Data From Materials Project: {formula:La2Se3,spaceGroup:I-42d,id:mp-32798} |
| RD_028241173537_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-766718} |
| RD_028245822101_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(O4F)2,spaceGroup:Pc,id:mp-763234} |
| RD_028246820077_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Imma,id:mp-7245} |
| RD_028248890039_000 | computation | Reference Data From Materials Project: {formula:BeI2,spaceGroup:I4_1/acd,id:mp-30140} |
| RD_028264339766_000 | computation | Reference Data From Materials Project: {formula:Er(TiGa2)2,spaceGroup:I4/mmm,id:mp-11435} |
| RD_028273239118_000 | computation | Reference Data From Materials Project: {formula:LiPd2Pb,spaceGroup:Fm-3m,id:mp-30763} |
| RD_028323348888_000 | computation | Reference Data From Materials Project: {formula:CoPH3O5,spaceGroup:P1,id:mp-744710} |
| RD_028329901182_000 | computation | Reference Data From Materials Project: {formula:Pr3Nb(Cl3O2)2,spaceGroup:P6_3/m,id:mp-560873} |
| RD_028350687624_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3,id:mp-559550} |
| RD_028369385965_000 | computation | Reference Data From Materials Project: {formula:NaAlGeO4,spaceGroup:P2_1/c,id:mp-14511} |
| RD_028403250873_000 | computation | Reference Data From Materials Project: {formula:ErSn3,spaceGroup:Pm-3m,id:mp-11372} |
| RD_028413671301_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P6_3mc,id:mp-6917} |
| RD_028418516851_000 | computation | Se in AFLOW crystal prototype A_mP64_14_16e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_028423597699_000 | computation | Reference Data From Materials Project: {formula:Pr3Ga,spaceGroup:Pm-3m,id:mp-11406} |
| RD_028434088354_000 | computation | Reference Data From Materials Project: {formula:PrHg3,spaceGroup:P6_3/mmc,id:mp-861487} |
| RD_028440827491_000 | computation | Reference Data From Materials Project: {formula:YbMgHg2,spaceGroup:Fm-3m,id:mp-865814} |
| RD_028461338019_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:P4_332,id:mp-770608} |
| RD_028468150852_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:P3_121,id:mp-754629} |
| RD_028471986732_000 | computation | Reference Data From Materials Project: {formula:Rb3Tm2Cu4Br13,spaceGroup:Pn3,id:mp-623862} |
| RD_028476963361_000 | computation | Reference Data From Materials Project: {formula:ZnI2,spaceGroup:R-3m,id:mp-570964} |
| RD_028478191233_000 | computation | Reference Data From Materials Project: {formula:HfIr3,spaceGroup:Pm-3m,id:mp-2126} |
| RD_028478821420_000 | computation | Reference Data From Materials Project: {formula:Cs3KRe6C6(S4N3)2,spaceGroup:Ia3,id:mp-555611} |
| RD_028488720742_000 | computation | Reference Data From Materials Project: {formula:Ca3YGa3B4O15,spaceGroup:Pm,id:mp-695475} |
| RD_028493064104_000 | computation | Reference Data From Materials Project: {formula:CsBrF,spaceGroup:I4/mmm,id:mp-22935} |
| RD_028511074151_000 | computation | Reference Data From Materials Project: {formula:XeF4,spaceGroup:P2_1/c,id:mp-23185} |
| RD_028522930276_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-781068} |
| RD_028528512178_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_028545851219_000 | computation | Reference Data From Materials Project: {formula:USiO4,spaceGroup:I4_1/amd,id:mp-4169} |
| RD_028565130673_000 | computation | Reference Data From Materials Project: {formula:Ti4O7,spaceGroup:P-1,id:mp-778663} |
| RD_028588377488_000 | computation | Reference Data From Materials Project: {formula:La4Os6O19,spaceGroup:I23,id:mp-541612} |
| RD_028630548465_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P-6c2,id:mp-673129} |
| RD_028635752388_000 | computation | Reference Data From Materials Project: {formula:LiFeBO4,spaceGroup:Pnma,id:mp-777222} |
| RD_028646958434_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pnm2_1,id:mp-764804} |
| RD_028647073706_000 | computation | Reference Data From Materials Project: {formula:GaBr2,spaceGroup:R3c,id:mp-650841} |
| RD_028654178520_000 | computation | Reference Data From Materials Project: {formula:Sm3Sb5O12,spaceGroup:I-43m,id:mp-3154} |
| RD_028683023377_000 | computation | Reference Data From Materials Project: {formula:MnSiO3,spaceGroup:P-1,id:mp-647680} |
| RD_028703136034_000 | computation | Reference Data From Materials Project: {formula:Cs2Si3SnO9,spaceGroup:P2_12_12_1,id:mp-554359} |
| RD_028706480261_000 | computation | Reference Data From Materials Project: {formula:LiCoSbO4,spaceGroup:P4_322,id:mp-761741} |
| RD_028712712802_000 | computation | Reference Data From Materials Project: {formula:Ti3InN,spaceGroup:Pm-3m,id:mp-21233} |
| RD_028718067538_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-851018} |
| RD_028727581757_000 | computation | Reference Data From Materials Project: {formula:TbB2,spaceGroup:P6/mmm,id:mp-965} |
| RD_028730253548_000 | computation | Reference Data From Materials Project: {formula:Ba4OF6,spaceGroup:P6_3mc,id:mp-755009} |
| RD_028732346864_000 | computation | Reference Data From Materials Project: {formula:HfCuP,spaceGroup:P3m1,id:mp-569933} |
| RD_028740833476_000 | computation | Reference Data From Materials Project: {formula:PWO4,spaceGroup:Pcmn,id:mp-25654} |
| RD_028740877944_000 | computation | Reference Data From Materials Project: {formula:Zr3Au,spaceGroup:Pm-3n,id:mp-11263} |
| RD_028775002219_000 | computation | Reference Data From Materials Project: {formula:ErSnAu,spaceGroup:F-43m,id:mp-5640} |
| RD_028796792095_000 | computation | Reference Data From Materials Project: {formula:K2Sn5Cl12,spaceGroup:Pm,id:mp-675541} |
| RD_028815691077_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-771698} |
| RD_028824301980_000 | computation | Reference Data From Materials Project: {formula:YCu5,spaceGroup:P6/mmm,id:mp-2797} |
| RD_028826380851_000 | computation | Reference Data From Materials Project: {formula:K4HgAs2,spaceGroup:R-3m,id:mp-29484} |
| RD_028833635241_000 | computation | Reference Data From Materials Project: {formula:Tb2WO6,spaceGroup:P2/c,id:mp-771428} |
| RD_028840027836_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:Cmce,id:mp-573579} |
| RD_028851799350_000 | computation | Reference Data From Materials Project: {formula:Ti4FeS8,spaceGroup:C2/m,id:mp-30075} |
| RD_028867315142_000 | computation | Reference Data From Materials Project: {formula:GeRh2,spaceGroup:Pmnb,id:mp-22585} |
| RD_028884768344_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:Ccmm,id:mp-559906} |
| RD_028899261753_000 | computation | Reference Data From Materials Project: {formula:Ca5Nd5Mn9CrO30,spaceGroup:P1,id:mp-699041} |
| RD_028913389787_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Fm-3m,id:mp-1883} |
| RD_028924666577_000 | computation | Reference Data From Materials Project: {formula:Ba(BiS2)2,spaceGroup:P6_3/m,id:mp-28057} |
| RD_028955276049_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF6,spaceGroup:P1,id:mp-765131} |
| RD_028960102150_000 | computation | Reference Data From Materials Project: {formula:Na3NiO2,spaceGroup:Pnma,id:mp-773555} |
| RD_029003064998_000 | computation | Reference Data From Materials Project: {formula:NaTeAu,spaceGroup:P6_3/mmc,id:mp-9264} |
| RD_029008705446_000 | computation | OV in AFLOW crystal prototype A9B4_oP52_62_9c_4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_029020955449_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3ClO15,spaceGroup:P6_3cm,id:mp-556647} |
| RD_029051808017_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti2O7,spaceGroup:P2_1,id:mp-12193} |
| RD_029059005037_000 | computation | Reference Data From Materials Project: {formula:Ca6Si2H6O13,spaceGroup:P-3,id:mp-697022} |
| RD_029063321248_000 | computation | Reference Data From Materials Project: {formula:YRh2,spaceGroup:Fd-3m,id:mp-921} |
| RD_029088055923_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P3_2,id:mp-777247} |
| RD_029088892763_000 | computation | Reference Data From Materials Project: {formula:VCrO4,spaceGroup:Ccmm,id:mp-19418} |
| RD_029100690429_000 | computation | Reference Data From Materials Project: {formula:Mg2SiPt,spaceGroup:P6_3/mmc,id:mp-14793} |
| RD_029109669355_000 | computation | Reference Data From Materials Project: {formula:Pr(SiOs)2,spaceGroup:I4/mmm,id:mp-5852} |
| RD_029126880048_000 | computation | Reference Data From Materials Project: {formula:Cu4Bi4S9,spaceGroup:Pmcn,id:mp-559551} |
| RD_029133834390_000 | computation | Reference Data From Materials Project: {formula:TaPO5,spaceGroup:P4/nmm,id:mp-15844} |
| RD_029139174293_000 | computation | Reference Data From Materials Project: {formula:K2MnPCO7,spaceGroup:P2_1/m,id:mp-769604} |
| RD_029147935320_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:Fm-3m,id:mp-10764} |
| RD_029169837748_000 | computation | Reference Data From Materials Project: {formula:RbNbS2O9,spaceGroup:Pmcn,id:mp-562977} |
| RD_029196710278_000 | computation | Reference Data From Materials Project: {formula:Be(B3H8)2,spaceGroup:P2_1/c,id:mp-722237} |
| RD_029217445189_000 | computation | Reference Data From Materials Project: {formula:LiCrBO3,spaceGroup:P-6,id:mp-769703} |
| RD_029225021002_000 | computation | Reference Data From Materials Project: {formula:Li4FeO3F,spaceGroup:Cmc2_1,id:mp-780154} |
| RD_029240117659_000 | computation | Reference Data From Materials Project: {formula:Ba2CePtO6,spaceGroup:Fm-3m,id:mp-21879} |
| RD_029242703767_000 | computation | Reference Data From Materials Project: {formula:Li3CoSiCO7,spaceGroup:P2_1/m,id:mp-771415} |
| RD_029254011171_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3P8O29,spaceGroup:P1,id:mp-504361} |
| RD_029259992577_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:Pnma,id:mp-770125} |
| RD_029268954986_000 | computation | Reference Data From Materials Project: {formula:BeSiRu2,spaceGroup:Fm-3m,id:mp-867835} |
| RD_029278363664_000 | computation | Reference Data From Materials Project: {formula:Pr2AgRu,spaceGroup:Fm-3m,id:mp-861481} |
| RD_029302440789_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_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_029317427971_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P1,id:mp-767635} |
| RD_029317575247_000 | computation | Reference Data From Materials Project: {formula:Nd2CuO4,spaceGroup:Ccme,id:mp-15742} |
| RD_029332360894_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:Pnma,id:mp-752656} |
| RD_029385079489_000 | computation | Reference Data From Materials Project: {formula:AgHg3As2Cl3,spaceGroup:C2/c,id:mp-567890} |
| RD_029395627944_000 | computation | Reference Data From Materials Project: {formula:ErSi2Ni,spaceGroup:Cmcm,id:mp-12382} |
| RD_029407089687_000 | computation | Reference Data From Materials Project: {formula:HoAlNi,spaceGroup:P-62m,id:mp-2909} |
| RD_029414359727_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn,spaceGroup:Pm-3m,id:mp-866186} |
| RD_029416856019_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:Cc,id:mp-566111} |
| RD_029450518910_000 | computation | Reference Data From Materials Project: {formula:V2NiP2(H4O7)2,spaceGroup:I4/m,id:mp-25608} |
| RD_029484605342_000 | computation | Reference Data From Materials Project: {formula:TeRh,spaceGroup:P6_3/mmc,id:mp-1628} |
| RD_029527637328_000 | computation | Reference Data From Materials Project: {formula:Lu2FeS4,spaceGroup:P1,id:mp-686377} |
| RD_029537229490_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-778369} |
| RD_029552527960_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_029563814098_000 | computation | Reference Data From Materials Project: {formula:Na6V2C4SO16,spaceGroup:Fd3,id:mp-853191} |
| RD_029574477919_000 | computation | Reference Data From Materials Project: {formula:Sr3CrN3,spaceGroup:P6_3/m,id:mp-12906} |
| RD_029589959698_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:P2_1/c,id:mp-19116} |
| RD_029594441746_000 | computation | Reference Data From Materials Project: {formula:AgRuO3,spaceGroup:Fd-3m,id:mp-776168} |
| RD_029615357635_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3TeO8,spaceGroup:C2/m,id:mp-772334} |
| RD_029624717195_000 | computation | Reference Data From Materials Project: {formula:HoS,spaceGroup:P4/mmm,id:mp-554055} |
| RD_029639625369_000 | computation | Reference Data From Materials Project: {formula:Dy3Ga5O12,spaceGroup:Ia-3d,id:mp-15576} |
| RD_029646810549_000 | computation | Reference Data From Materials Project: {formula:Rb3NaTiO4,spaceGroup:P2_1/c,id:mp-560476} |
| RD_029651453423_000 | computation | Reference Data From Materials Project: {formula:La20Cu9O40,spaceGroup:P-1,id:mp-849992} |
| RD_029652417135_000 | computation | Reference Data From Materials Project: {formula:BaPt2,spaceGroup:Fd-3m,id:mp-747} |
| RD_029672934539_000 | computation | Reference Data From Materials Project: {formula:ScAl2Ni,spaceGroup:Cmcm,id:mp-12781} |
| RD_029708827255_000 | computation | Reference Data From Materials Project: {formula:Zr5Pb3,spaceGroup:P6_3/mcm,id:mp-681992} |
| RD_029712512458_000 | computation | Reference Data From Materials Project: {formula:Tb3CuSnSe7,spaceGroup:P6_3,id:mp-18126} |
| RD_029717600909_000 | computation | Reference Data From Materials Project: {formula:Mg3Cd,spaceGroup:P6_3/mmc,id:mp-30490} |
| RD_029728563739_000 | computation | OTi 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': 2} |
| RD_029754686294_000 | computation | Reference Data From Materials Project: {formula:Nd5In11Ni6,spaceGroup:Cmmm,id:mp-669645} |
| RD_029764306034_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P1,id:mp-770012} |
| RD_029774399876_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:I-4,id:mp-767069} |
| RD_029778371286_000 | computation | Reference Data From Materials Project: {formula:HNF2,spaceGroup:P1,id:mp-707160} |
| RD_029781196746_000 | computation | Reference Data From Materials Project: {formula:CdFeSn(PO4)3,spaceGroup:R3c,id:mp-705344} |
| RD_029788139817_000 | computation | LiSi in AFLOW crystal prototype AB_tI32_88_f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_029802444337_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:R-3c,id:mp-674478} |
| RD_029804305035_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2Si5O13,spaceGroup:P-1,id:mp-761646} |
| RD_029821581821_000 | computation | Reference Data From Materials Project: {formula:TaTiTc2,spaceGroup:Fm-3m,id:mp-861912} |
| RD_029832372820_000 | computation | Reference Data From Materials Project: {formula:NaCu2O3,spaceGroup:Cmmm,id:mp-754631} |
| RD_029839292427_000 | computation | Reference Data From Materials Project: {formula:Mn9Au31,spaceGroup:P4/m,id:mp-30411} |
| RD_029843807100_000 | computation | Reference Data From Materials Project: {formula:La2C3,spaceGroup:I-43d,id:mp-1184} |
| RD_029845192222_000 | computation | Reference Data From Materials Project: {formula:NiTePd,spaceGroup:Pmcn,id:mp-569511} |
| RD_029847273973_000 | computation | Reference Data From Materials Project: {formula:HfBeRh2,spaceGroup:Fm-3m,id:mp-865163} |
| RD_029874922341_000 | computation | Reference Data From Materials Project: {formula:U2F9,spaceGroup:I-43m,id:mp-20276} |
| RD_029884403174_000 | computation | Reference Data From Materials Project: {formula:NbGaCo2,spaceGroup:Fm-3m,id:mp-4364} |
| RD_029891916461_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pcab,id:mp-642228} |
| RD_029899338901_000 | computation | Reference Data From Materials Project: {formula:SmMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13222} |
| RD_029910054307_000 | computation | Reference Data From Materials Project: {formula:Sm5Si3O13,spaceGroup:P6_3/m,id:mp-16981} |
| RD_029922397383_000 | computation | Reference Data From Materials Project: {formula:Ti2NiMo,spaceGroup:Fm-3m,id:mp-865591} |
| RD_029947356942_000 | computation | Reference Data From Materials Project: {formula:MgB4(H9O8)2,spaceGroup:P-1,id:mp-540731} |
| RD_029958007586_000 | computation | Reference Data From Materials Project: {formula:Np2S3,spaceGroup:Pmcn,id:mp-504783} |
| RD_029961375269_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_029976945909_000 | computation | Reference Data From Materials Project: {formula:Hg2MoO4,spaceGroup:C2/c,id:mp-566907} |
| RD_029990623339_000 | computation | Reference Data From Materials Project: {formula:Mn7(PbO5)3,spaceGroup:P6_3/mcm,id:mp-585548} |
| RD_030016587728_000 | computation | Reference Data From Materials Project: {formula:La5B4N9,spaceGroup:Pmca,id:mp-29594} |
| RD_030019437554_000 | computation | Reference Data From Materials Project: {formula:BaPd5,spaceGroup:P6/mmm,id:mp-2606} |
| RD_030025723415_000 | computation | Reference Data From Materials Project: {formula:Li2Bi(PO4)2,spaceGroup:P3,id:mp-25802} |
| RD_030045435430_000 | computation | Reference Data From Materials Project: {formula:Li8MnNi7(PO4)12,spaceGroup:P1,id:mp-777316} |
| RD_030045844530_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762837} |
| RD_030047971850_000 | computation | Reference Data From Materials Project: {formula:Nb3VS6,spaceGroup:P6_322,id:mp-15958} |
| RD_030060870605_000 | computation | Reference Data From Materials Project: {formula:InP2Pb,spaceGroup:F-43m,id:mp-631312} |
| RD_030083793648_000 | computation | Reference Data From Materials Project: {formula:K3H(SeO4)2,spaceGroup:C2/c,id:mp-23979} |
| RD_030118321772_000 | computation | Reference Data From Materials Project: {formula:Tb3Ba6Nb(SnO9)2,spaceGroup:P3m1,id:mp-686370} |
| RD_030126245386_000 | computation | Reference Data From Materials Project: {formula:MnRePt,spaceGroup:F-43m,id:mp-631353} |
| RD_030130539391_000 | computation | Reference Data From Materials Project: {formula:ErCd,spaceGroup:Pm-3m,id:mp-867} |
| RD_030131220819_000 | computation | Reference Data From Materials Project: {formula:Co2Ge,spaceGroup:P6_3/mmc,id:mp-1667} |
| RD_030136504660_000 | computation | Reference Data From Materials Project: {formula:MoP(Cl3O)2,spaceGroup:P2_1/c,id:mp-566590} |
| RD_030142043285_000 | computation | Reference Data From Materials Project: {formula:OsBr4,spaceGroup:Pbca,id:mp-28301} |
| RD_030178124144_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-850090} |
| RD_030201837547_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P2_1/c,id:mp-763888} |
| RD_030204545688_000 | computation | Reference Data From Materials Project: {formula:AcHg3,spaceGroup:P6_3/mmc,id:mp-862289} |
| RD_030209266785_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:C2,id:mp-764057} |
| RD_030238145559_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:P6_3mc,id:mp-1070} |
| RD_030247761366_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pc,id:mp-767242} |
| RD_030281503168_000 | computation | Reference Data From Materials Project: {formula:Sm(GePd)2,spaceGroup:I4/mmm,id:mp-31491} |
| RD_030284485549_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_030296615691_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2/c,id:mp-777418} |
| RD_030297795486_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-851020} |
| RD_030312316159_000 | computation | Reference Data From Materials Project: {formula:CeNiGe2,spaceGroup:Cmcm,id:mp-3541} |
| RD_030315483005_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_030329515318_000 | computation | Reference Data From Materials Project: {formula:Pu31Pt20,spaceGroup:I4/mcm,id:mp-680426} |
| RD_030346576755_000 | computation | Reference Data From Materials Project: {formula:CuAsO3,spaceGroup:R-3,id:mp-776320} |
| RD_030354428548_000 | computation | Reference Data From Materials Project: {formula:B4W,spaceGroup:P6_3/mmc,id:mp-29651} |
| RD_030369242061_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_030387250228_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi2I9,spaceGroup:Pc,id:mp-29895} |
| RD_030392662965_000 | computation | Reference Data From Materials Project: {formula:USnPd,spaceGroup:P6_3/mmc,id:mp-20762} |
| RD_030401444627_000 | computation | Reference Data From Materials Project: {formula:BaLaTaZnO6,spaceGroup:F-43m,id:mp-42054} |
| RD_030402945269_000 | computation | Reference Data From Materials Project: {formula:ScSnPd2,spaceGroup:Fm-3m,id:mp-4897} |
| RD_030411854717_000 | computation | Reference Data From Materials Project: {formula:Ga2PdBr8,spaceGroup:C2/m,id:mp-30945} |
| RD_030424054634_000 | computation | Reference Data From Materials Project: {formula:Er2Te3,spaceGroup:Fddd,id:mp-14643} |
| RD_030444019978_000 | computation | Reference Data From Materials Project: {formula:K2NaAlP2,spaceGroup:Imcb,id:mp-9068} |
| RD_030448022254_000 | computation | Reference Data From Materials Project: {formula:TcXeO4F5,spaceGroup:Cmc2_1,id:mp-554361} |
| RD_030454374896_000 | computation | Reference Data From Materials Project: {formula:Li5CoOF5,spaceGroup:P3m1,id:mp-853165} |
| RD_030475855882_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_030504089098_000 | computation | OZn 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_030505023326_000 | computation | Reference Data From Materials Project: {formula:CdPd(CN)6,spaceGroup:Fm-3m,id:mp-606650} |
| RD_030510251348_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO2)2,spaceGroup:Ccce,id:mp-561366} |
| RD_030523191193_000 | computation | Reference Data From Materials Project: {formula:Na3Rh(NO2)6,spaceGroup:R-3m,id:mp-14374} |
| RD_030536796349_000 | computation | Reference Data From Materials Project: {formula:LuMgAu2,spaceGroup:Fm-3m,id:mp-865861} |
| RD_030542734825_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2/m,id:mp-776201} |
| RD_030557284772_000 | computation | Reference Data From Materials Project: {formula:Ba4As2O,spaceGroup:I4/mmm,id:mp-8300} |
| RD_030563299452_000 | computation | Reference Data From Materials Project: {formula:Li3V(OF)2,spaceGroup:P2/c,id:mp-765547} |
| RD_030576312646_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Co(PO4)6,spaceGroup:P1,id:mp-765461} |
| RD_030577117942_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3(SO)2,spaceGroup:I4/mmm,id:mp-7112} |
| RD_030591957835_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:Pbca,id:mp-2125} |
| RD_030592762936_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P-3,id:mp-2716} |
| RD_030604983709_000 | computation | Reference Data From Materials Project: {formula:TbMoClO4,spaceGroup:C2/m,id:mp-567046} |
| RD_030606006356_000 | computation | Reference Data From Materials Project: {formula:LiTiV3O8,spaceGroup:P-1,id:mp-782720} |
| RD_030610077110_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_12_12_1,id:mp-556961} |
| RD_030620881337_000 | computation | Reference Data From Materials Project: {formula:TbCeO4,spaceGroup:F-43m,id:mp-777760} |
| RD_030644259079_000 | computation | Reference Data From Materials Project: {formula:Mg(IO3)2,spaceGroup:P2_12_12_1,id:mp-770718} |
| RD_030644555113_000 | computation | Reference Data From Materials Project: {formula:RbAgSe4,spaceGroup:P2_12_12_1,id:mp-18585} |
| RD_030646055845_000 | computation | Reference Data From Materials Project: {formula:Lu(MnGe)2,spaceGroup:I4/mmm,id:mp-13405} |
| RD_030646890407_000 | computation | Reference Data From Materials Project: {formula:LaMgAg2,spaceGroup:Fm-3m,id:mp-867914} |
| RD_030656531706_000 | computation | Reference Data From Materials Project: {formula:Fe2N,spaceGroup:Pcnb,id:mp-21476} |
| RD_030663719383_000 | computation | Reference Data From Materials Project: {formula:Na4Cu6O5,spaceGroup:P-62c,id:mp-762063} |
| RD_030694800218_000 | computation | Reference Data From Materials Project: {formula:Rb2B2Se7,spaceGroup:C2/c,id:mp-16184} |
| RD_030728803282_000 | computation | Reference Data From Materials Project: {formula:TiNi3,spaceGroup:P6_3/mmc,id:mp-1409} |
| RD_030735447741_000 | computation | Reference Data From Materials Project: {formula:CsHg(NO2)3,spaceGroup:Pm3,id:mp-540849} |
| RD_030736840316_000 | computation | Reference Data From Materials Project: {formula:NaCuO2,spaceGroup:C2/m,id:mp-4541} |
| RD_030738650447_000 | computation | Reference Data From Materials Project: {formula:Ca2In2O5,spaceGroup:Pcmn,id:mp-769778} |
| RD_030741596561_000 | computation | Reference Data From Materials Project: {formula:Li4VO3F2,spaceGroup:C2/c,id:mp-764724} |
| RD_030774507571_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_030775034444_000 | computation | Reference Data From Materials Project: {formula:TbZn2,spaceGroup:Imma,id:mp-2338} |
| RD_030788924046_000 | computation | Reference Data From Materials Project: {formula:Sb4O5F2,spaceGroup:P2_1,id:mp-759602} |
| RD_030805797145_000 | computation | Reference Data From Materials Project: {formula:KMo2P3O13,spaceGroup:C2/c,id:mp-566874} |
| RD_030824264211_000 | computation | Reference Data From Materials Project: {formula:Mg(TiS2)4,spaceGroup:R-3m,id:mp-38816} |
| RD_030840108524_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:I4_1/amd,id:mp-762454} |
| RD_030856975293_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:Pnmm,id:mp-4693} |
| RD_030858622122_000 | computation | Reference Data From Materials Project: {formula:CdH8C4(S2N3)2,spaceGroup:P-1,id:mp-24307} |
| RD_030875335193_000 | computation | Reference Data From Materials Project: {formula:LiTiRh2,spaceGroup:Fm-3m,id:mp-863727} |
| RD_030881697114_000 | computation | CaO in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_030883487462_000 | computation | Reference Data From Materials Project: {formula:BaYMn2O6,spaceGroup:P2/c,id:mp-18739} |
| RD_030899933363_000 | computation | Reference Data From Materials Project: {formula:Ca2Si3PbO9,spaceGroup:P-1,id:mp-504590} |
| RD_030918447731_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccme,id:mp-600065} |
| RD_030926401502_000 | computation | Reference Data From Materials Project: {formula:Ho2Cu(BO2)8,spaceGroup:Pbam,id:mp-554184} |
| RD_030943195478_000 | computation | Reference Data From Materials Project: {formula:Nb6Ni16Ge7,spaceGroup:Fm-3m,id:mp-672653} |
| RD_030944958434_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1nm,id:mp-764830} |
| RD_030959669293_000 | computation | Reference Data From Materials Project: {formula:TmMgIn,spaceGroup:P-62m,id:mp-20979} |
| RD_030976468708_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:P-43n,id:mp-4198} |
| RD_030979557507_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-626161} |
| RD_030980348411_000 | computation | Reference Data From Materials Project: {formula:GdS,spaceGroup:Fm-3m,id:mp-510402} |
| RD_031013555929_000 | computation | Reference Data From Materials Project: {formula:Li6VSn3(PO4)6,spaceGroup:P1,id:mp-775752} |
| RD_031046588135_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Pm-3m,id:mp-8454} |
| RD_031068199066_000 | computation | Reference Data From Materials Project: {formula:K2W2O7,spaceGroup:P2_1/c,id:mp-19037} |
| RD_031072400986_000 | computation | Reference Data From Materials Project: {formula:AgH12C6N5O3,spaceGroup:P2_1cn,id:mp-560619} |
| RD_031084099173_000 | computation | Reference Data From Materials Project: {formula:Li7SbO6,spaceGroup:P1,id:mp-37436} |
| RD_031084165843_000 | computation | Reference Data From Materials Project: {formula:Al3H36C12N3F4,spaceGroup:Cmm2,id:mp-686547} |
| RD_031092412234_000 | computation | Reference Data From Materials Project: {formula:Sr3Nb4O13,spaceGroup:I4/mmm,id:mp-756435} |
| RD_031103924460_000 | computation | CoTi 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_031110644030_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775744} |
| RD_031114500360_000 | computation | Reference Data From Materials Project: {formula:Rb3(FeSe2)2,spaceGroup:Pnma,id:mp-541963} |
| RD_031118350583_000 | computation | Reference Data From Materials Project: {formula:Er(SiIr)2,spaceGroup:I4/mmm,id:mp-3907} |
| RD_031153522326_000 | computation | Reference Data From Materials Project: {formula:Ba8(CoO3)7,spaceGroup:Fd2d,id:mp-550470} |
| RD_031158217734_000 | computation | Reference Data From Materials Project: {formula:Li4V2Cr3Sb3O16,spaceGroup:P1,id:mp-775451} |
| RD_031159097798_000 | computation | OTa in AFLOW crystal prototype A5B2_oP7_47_afgj_bc (metal-oxide; O5Ta2, ICSD #95462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_031171292275_000 | computation | Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957} |
| RD_031209589451_000 | computation | Reference Data From Materials Project: {formula:NaCu3(RuO3)4,spaceGroup:Im3,id:mp-22305} |
| RD_031214961285_000 | computation | Reference Data From Materials Project: {formula:Ca(YS2)2,spaceGroup:Pmnb,id:mp-18642} |
| RD_031248385654_000 | computation | Reference Data From Materials Project: {formula:Cu4Se3O10,spaceGroup:P-1,id:mp-541147} |
| RD_031281927084_000 | computation | Reference Data From Materials Project: {formula:PClOF2,spaceGroup:Pmcn,id:mp-558681} |
| RD_031290277805_000 | computation | Reference Data From Materials Project: {formula:Ti3Ga,spaceGroup:P6_3/mmc,id:mp-30672} |
| RD_031298306960_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:P6_3/mcm,id:mp-556777} |
| RD_031303842632_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R-3c,id:mp-1143} |
| RD_031312220964_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:R3c,id:mp-764698} |
| RD_031314217018_000 | computation | Reference Data From Materials Project: {formula:K2CdP2O7,spaceGroup:C2/c,id:mp-554382} |
| RD_031315126820_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2/m,id:mp-31913} |
| RD_031323699058_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:Ia3,id:mp-25787} |
| RD_031323909083_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Mo4N16O3,spaceGroup:I-43d,id:mp-19567} |
| RD_031356264044_000 | computation | Reference Data From Materials Project: {formula:ZnTe2O5,spaceGroup:Pnma,id:mp-779552} |
| RD_031365866845_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Cc,id:mp-765308} |
| RD_031371288613_000 | computation | Reference Data From Materials Project: {formula:P2H10N2O7,spaceGroup:P2_1/c,id:mp-740735} |
| RD_031375615190_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-849453} |
| RD_031388178445_000 | computation | Reference Data From Materials Project: {formula:FeS4N4Cl5,spaceGroup:P-1,id:mp-559716} |
| RD_031399391025_000 | computation | Reference Data From Materials Project: {formula:Fe5P6WO24,spaceGroup:R3,id:mp-851003} |
| RD_031408668445_000 | computation | Reference Data From Materials Project: {formula:ThZnRh2,spaceGroup:Fm-3m,id:mp-865761} |
| RD_031439932735_000 | computation | Reference Data From Materials Project: {formula:LiGdO2,spaceGroup:Pmcn,id:mp-21332} |
| RD_031455368384_000 | computation | Reference Data From Materials Project: {formula:ErNiSn,spaceGroup:Pmnb,id:mp-622620} |
| RD_031455927131_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_031477397469_000 | computation | Reference Data From Materials Project: {formula:Cs2TaCl6,spaceGroup:Fm-3m,id:mp-569885} |
| RD_031501894929_000 | computation | Reference Data From Materials Project: {formula:Dy3Co11B4,spaceGroup:P6/mmm,id:mp-30907} |
| RD_031508042285_000 | computation | Reference Data From Materials Project: {formula:DyGe3,spaceGroup:Cmcm,id:mp-21159} |
| RD_031509018411_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:C2/c,id:mp-7224} |
| RD_031512397964_000 | computation | Reference Data From Materials Project: {formula:Os4C12SO12,spaceGroup:P1,id:mp-667495} |
| RD_031525560554_000 | computation | OTa in AFLOW crystal prototype A3B2_mC20_12_3i_2i (metal-oxide; Nb2O3, ICSD #263119). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_031527086710_000 | computation | Reference Data From Materials Project: {formula:KB3(HO3)2,spaceGroup:P4/ncc,id:mp-605642} |
| RD_031534031072_000 | computation | Reference Data From Materials Project: {formula:Er2Cu2O5,spaceGroup:Pbn2_1,id:mp-21160} |
| RD_031540069419_000 | computation | Reference Data From Materials Project: {formula:MgTaRh2,spaceGroup:Fm-3m,id:mp-866072} |
| RD_031541940639_000 | computation | Reference Data From Materials Project: {formula:CdPbO3,spaceGroup:Ibca,id:mp-685257} |
| RD_031547845378_000 | computation | Reference Data From Materials Project: {formula:Li4Co5O12,spaceGroup:P1,id:mp-868342} |
| RD_031563119609_000 | computation | Reference Data From Materials Project: {formula:VS2N3Cl2,spaceGroup:P-1,id:mp-559033} |
| RD_031575201070_000 | computation | Reference Data From Materials Project: {formula:K2Mo7O20,spaceGroup:Pbcm,id:mp-579220} |
| RD_031608880515_000 | computation | Reference Data From Materials Project: {formula:DyBO3,spaceGroup:P-1,id:mp-12315} |
| RD_031612575406_000 | computation | Reference Data From Materials Project: {formula:Dy2RuRh,spaceGroup:Fm-3m,id:mp-865222} |
| RD_031618772390_000 | computation | Reference Data From Materials Project: {formula:Ba2Y(Cu2O3)2,spaceGroup:Cmmm,id:mp-643471} |
| RD_031629906093_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:F-43m,id:mp-714989} |
| RD_031630316966_000 | computation | Reference Data From Materials Project: {formula:K8Li9(FeO4)4,spaceGroup:P1,id:mp-762898} |
| RD_031640499518_000 | computation | Reference Data From Materials Project: {formula:Na2AlSi3HO9,spaceGroup:P-1,id:mp-706617} |
| RD_031644969538_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Cc,id:mp-765334} |
| RD_031658246241_000 | computation | Reference Data From Materials Project: {formula:YSeF,spaceGroup:P2_1/m,id:mp-696195} |
| RD_031679337202_000 | computation | Reference Data From Materials Project: {formula:BaPuO3,spaceGroup:Pm-3m,id:mp-7143} |
| RD_031694599710_000 | computation | Reference Data From Materials Project: {formula:SbP(OF3)2,spaceGroup:P-1,id:mp-554701} |
| RD_031710324756_000 | computation | Reference Data From Materials Project: {formula:NaH4CSNO2,spaceGroup:C2/c,id:mp-721712} |
| RD_031727934034_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Fd-3m,id:mp-4590} |
| RD_031735155349_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:Pcnb,id:mp-2034} |
| RD_031735810291_000 | computation | Reference Data From Materials Project: {formula:K3Sc(PO4)2,spaceGroup:P-3,id:mp-17035} |
| RD_031737714843_000 | computation | Reference Data From Materials Project: {formula:LuSe,spaceGroup:Fm-3m,id:mp-414} |
| RD_031753115732_000 | computation | HN in AFLOW crystal prototype A3B_cP16_198_b_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_031753924298_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_031758615477_000 | computation | Reference Data From Materials Project: {formula:Na3In2Au,spaceGroup:Fd-3m,id:mp-542680} |
| RD_031777953098_000 | computation | Reference Data From Materials Project: {formula:HgF2,spaceGroup:Fm-3m,id:mp-8177} |
| RD_031781776257_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_1,id:mp-851065} |
| RD_031788159118_000 | computation | Reference Data From Materials Project: {formula:Mn5Si3,spaceGroup:P6_3/mcm,id:mp-1111} |
| RD_031822922264_000 | computation | Reference Data From Materials Project: {formula:CrCo3O8,spaceGroup:P6_3mc,id:mp-868352} |
| RD_031827308655_000 | computation | Reference Data From Materials Project: {formula:Na2SnSe3,spaceGroup:P2_1/c,id:mp-568543} |
| RD_031856931092_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_031857313626_000 | computation | Reference Data From Materials Project: {formula:Rb2LiDyBr6,spaceGroup:Fm-3m,id:mp-567628} |
| RD_031862037563_000 | computation | Reference Data From Materials Project: {formula:HNO,spaceGroup:Cc,id:mp-625385} |
| RD_031879534417_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2/c,id:mp-868305} |
| RD_031880486115_000 | computation | Reference Data From Materials Project: {formula:GdAl,spaceGroup:Pm-3m,id:mp-12753} |
| RD_031881599954_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1/c,id:mp-83} |
| RD_031884032404_000 | computation | Reference Data From Materials Project: {formula:DyCoO3,spaceGroup:Pbnm,id:mp-24848} |
| RD_031884097275_000 | computation | Reference Data From Materials Project: {formula:Cs2LaTa6(Br5O)3,spaceGroup:P-31c,id:mp-572512} |
| RD_031981318044_000 | computation | Reference Data From Materials Project: {formula:Sm(CoGe)2,spaceGroup:I4/mmm,id:mp-4334} |
| RD_031982678550_000 | computation | Reference Data From Materials Project: {formula:Cs2KFeF6,spaceGroup:Fm-3m,id:mp-559454} |
| RD_031985747628_000 | computation | Reference Data From Materials Project: {formula:Li4H3BrO3,spaceGroup:P2_1/m,id:mp-753690} |
| RD_032012379075_000 | computation | Reference Data From Materials Project: {formula:TlB5O8,spaceGroup:Pbca,id:mp-680122} |
| RD_032012968272_000 | computation | Reference Data From Materials Project: {formula:HfRe2,spaceGroup:P6_3/mmc,id:mp-1689} |
| RD_032022400583_000 | computation | Reference Data From Materials Project: {formula:LaC2,spaceGroup:I4/mmm,id:mp-2367} |
| RD_032025521031_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:C2/m,id:mp-917} |
| RD_032027042929_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Fm-3m,id:mp-22862} |
| RD_032030507725_000 | computation | Reference Data From Materials Project: {formula:MnRh2Pb,spaceGroup:Fm-3m,id:mp-4652} |
| RD_032040013732_000 | computation | Reference Data From Materials Project: {formula:Al4CN3O,spaceGroup:Ccm2_1,id:mp-10990} |
| RD_032053459934_000 | computation | Reference Data From Materials Project: {formula:Ce2Al16Pt9,spaceGroup:Immm,id:mp-570981} |
| RD_032057892790_000 | computation | Reference Data From Materials Project: {formula:Sb2TeSe2,spaceGroup:R3m,id:mp-8612} |
| RD_032069275182_000 | computation | Reference Data From Materials Project: {formula:U2Cr3Si,spaceGroup:P6_3/mmc,id:mp-9394} |
| RD_032074255293_000 | computation | Reference Data From Materials Project: {formula:FeSbPt,spaceGroup:P2_13,id:mp-669307} |
| RD_032079438812_000 | computation | Reference Data From Materials Project: {formula:Li5Ti3O8,spaceGroup:R-3m,id:mp-756645} |
| RD_032082804504_000 | computation | Reference Data From Materials Project: {formula:Li3Al(BO3)2,spaceGroup:P-1,id:mp-6097} |
| RD_032102531046_000 | computation | Reference Data From Materials Project: {formula:PmLi2Tl,spaceGroup:Fm-3m,id:mp-862934} |
| RD_032112055894_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P1,id:mp-770382} |
| RD_032153458482_000 | computation | Reference Data From Materials Project: {formula:TiGePd,spaceGroup:P-62m,id:mp-16740} |
| RD_032155203240_000 | computation | Reference Data From Materials Project: {formula:KZrPdF7,spaceGroup:Pcnn,id:mp-14985} |
| RD_032158305320_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:P6_3/mcm,id:mp-764584} |
| RD_032167434358_000 | computation | Reference Data From Materials Project: {formula:Pb(BrO3)2,spaceGroup:Pbcn,id:mp-769016} |
| RD_032173745671_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Br3,spaceGroup:Pa3,id:mp-28914} |
| RD_032174595046_000 | computation | Reference Data From Materials Project: {formula:Na5(WO3)14,spaceGroup:Im2m,id:mp-761947} |
| RD_032174605884_000 | computation | Reference Data From Materials Project: {formula:PmAlCu2,spaceGroup:Fm-3m,id:mp-862838} |
| RD_032187547695_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P2_1,id:mp-779056} |
| RD_032190802867_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_1,id:mp-761699} |
| RD_032198980294_000 | computation | Reference Data From Materials Project: {formula:LaMg4Cu,spaceGroup:P-62m,id:mp-567932} |
| RD_032209322911_000 | computation | Reference Data From Materials Project: {formula:Zr2Bi2O7,spaceGroup:P2_1,id:mp-769650} |
| RD_032236301424_000 | computation | Reference Data From Materials Project: {formula:PrAgHg2,spaceGroup:Fm-3m,id:mp-861988} |
| RD_032236818910_000 | computation | Reference Data From Materials Project: {formula:Na2V2ZnO7,spaceGroup:P-42_1m,id:mp-640807} |
| RD_032241144030_000 | computation | Reference Data From Materials Project: {formula:K2SO4,spaceGroup:P-3m1,id:mp-562631} |
| RD_032265171417_000 | computation | Reference Data From Materials Project: {formula:LiH,spaceGroup:Fm-3m,id:mp-23703} |
| RD_032275936928_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:Cc,id:mp-766613} |
| RD_032295779530_000 | computation | Reference Data From Materials Project: {formula:BeVCo2,spaceGroup:Fm-3m,id:mp-866288} |
| RD_032297780581_000 | computation | Reference Data From Materials Project: {formula:Pr2MgNi2,spaceGroup:P4/mbm,id:mp-2926} |
| RD_032300287008_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:Fm-3m,id:mp-18905} |
| RD_032316881207_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:Imma,id:mp-769644} |
| RD_032318425380_000 | computation | Reference Data From Materials Project: {formula:SnAsF7,spaceGroup:R32,id:mp-27405} |
| RD_032354335946_000 | computation | Reference Data From Materials Project: {formula:K2AlPCO7,spaceGroup:P2_1/m,id:mp-767417} |
| RD_032380860462_000 | computation | Reference Data From Materials Project: {formula:CsCeCdSe3,spaceGroup:Cmcm,id:mp-574426} |
| RD_032389453112_000 | computation | Reference Data From Materials Project: {formula:La(PdO2)2,spaceGroup:I4_1/a,id:mp-9210} |
| RD_032399364134_000 | computation | Reference Data From Materials Project: {formula:MnP2(H4O5)2,spaceGroup:P2_1/c,id:mp-745106} |
| RD_032408400599_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-2998} |
| RD_032412926243_000 | computation | Reference Data From Materials Project: {formula:AgH8C7S2O2F7,spaceGroup:P2_1ab,id:mp-605676} |
| RD_032426895674_000 | computation | Reference Data From Materials Project: {formula:Na3CuCSO7,spaceGroup:P2_1/m,id:mp-772726} |
| RD_032470672209_000 | computation | Reference Data From Materials Project: {formula:YbTiO3,spaceGroup:Pm-3m,id:mp-865218} |
| RD_032471285047_000 | computation | Reference Data From Materials Project: {formula:ErNi4B,spaceGroup:P6/mmm,id:mp-12965} |
| RD_032493073267_000 | computation | Reference Data From Materials Project: {formula:Mn8Cl3O10,spaceGroup:I4/mmm,id:mp-25773} |
| RD_032518943501_000 | computation | Reference Data From Materials Project: {formula:Mn(CO3)2,spaceGroup:R-3,id:mp-768036} |
| RD_032545562709_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:C2/c,id:mp-753388} |
| RD_032549505268_000 | computation | Reference Data From Materials Project: {formula:SmSb2,spaceGroup:Cmce,id:mp-29647} |
| RD_032556148736_000 | computation | Reference Data From Materials Project: {formula:Sn(SbTe2)2,spaceGroup:R-3m,id:mp-27947} |
| RD_032562237811_000 | computation | Reference Data From Materials Project: {formula:Na2SnCSO7,spaceGroup:P2_1/m,id:mp-768867} |
| RD_032562361005_000 | computation | Reference Data From Materials Project: {formula:Sr(SiPd)2,spaceGroup:I4/mmm,id:mp-568402} |
| RD_032581256254_000 | computation | Reference Data From Materials Project: {formula:KSr2Cd2Sb3,spaceGroup:Pnma,id:mp-866639} |
| RD_032592809943_000 | computation | Reference Data From Materials Project: {formula:LiCa2Rh,spaceGroup:Fm-3m,id:mp-862764} |
| RD_032626926448_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_252106257831_000 and ClusterEnergyAndForces_3atom_Si__TE_252106257831_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_032634538990_000 | computation | Reference Data From Materials Project: {formula:Tl9SbTe6,spaceGroup:I4,id:mp-34292} |
| RD_032635358092_000 | computation | Reference Data From Materials Project: {formula:Ba10Al3Ge7,spaceGroup:P6_3/mcm,id:mp-27568} |
| RD_032673249369_000 | computation | Reference Data From Materials Project: {formula:Th2BiTe,spaceGroup:Fm-3m,id:mp-865224} |
| RD_032689638572_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P-1,id:mp-765066} |
| RD_032701349361_000 | computation | Reference Data From Materials Project: {formula:TiSiPd,spaceGroup:F-43m,id:mp-961659} |
| RD_032707881266_000 | computation | MgO in AFLOW crystal prototype AB_hR16_166_ab3c_4c (metal-oxide; Mg1O1, ICSD #181459). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_032708228556_000 | computation | Reference Data From Materials Project: {formula:EuBa2Cl7,spaceGroup:P2_1/c,id:mp-29550} |
| RD_032715218105_000 | computation | Reference Data From Materials Project: {formula:GdRh,spaceGroup:Pm-3m,id:mp-1742} |
| RD_032716756125_000 | computation | Reference Data From Materials Project: {formula:La7Ti27Al5(CuO4)24,spaceGroup:P1,id:mp-697332} |
| RD_032739190800_000 | computation | Reference Data From Materials Project: {formula:ThCrB4,spaceGroup:Pmcb,id:mp-22528} |
| RD_032759916616_000 | computation | Reference Data From Materials Project: {formula:RuO2,spaceGroup:P4_2/mnm,id:mp-825} |
| RD_032774788157_000 | computation | Reference Data From Materials Project: {formula:Zn(GaSe2)2,spaceGroup:I-4,id:mp-15776} |
| RD_032777616661_000 | computation | Reference Data From Materials Project: {formula:Cs2KMn3F12,spaceGroup:C2/c,id:mp-619127} |
| RD_032800185036_000 | computation | Reference Data From Materials Project: {formula:CsPrCdSe3,spaceGroup:Cmcm,id:mp-11118} |
| RD_032847925385_000 | computation | Reference Data From Materials Project: {formula:BiCl3,spaceGroup:Pbnm,id:mp-22908} |
| RD_032883099166_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851255} |
| RD_032918824515_000 | computation | Reference Data From Materials Project: {formula:P3H30N7O12,spaceGroup:P2_1,id:mp-759344} |
| RD_032930408602_000 | computation | Reference Data From Materials Project: {formula:KAg5S3,spaceGroup:P-62c,id:mp-28468} |
| RD_032946332033_000 | computation | Reference Data From Materials Project: {formula:Y3NbO7,spaceGroup:Cm,id:mp-676261} |
| RD_032950491076_000 | computation | Reference Data From Materials Project: {formula:LiCa6Ge,spaceGroup:Fm-3m,id:mp-12609} |
| RD_032973539904_000 | computation | Reference Data From Materials Project: {formula:UCu5Sn,spaceGroup:P6_3/mmc,id:mp-542750} |
| RD_032979074880_000 | computation | Reference Data From Materials Project: {formula:Pr2B2MoO9,spaceGroup:P-1,id:mp-566070} |
| RD_032980172362_000 | computation | Reference Data From Materials Project: {formula:TaCu3Te4,spaceGroup:P-43m,id:mp-9295} |
| RD_032996390436_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnN,spaceGroup:Pm-3m,id:mp-15805} |
| RD_033009503990_000 | computation | Reference Data From Materials Project: {formula:Tl2GeSe3,spaceGroup:P-1,id:mp-14242} |
| RD_033019685593_000 | computation | Reference Data From Materials Project: {formula:Sm2Zn17,spaceGroup:R-3m,id:mp-30712} |
| RD_033020519103_000 | computation | Reference Data From Materials Project: {formula:NaAgO2,spaceGroup:C2/m,id:mp-754326} |
| RD_033023228378_000 | computation | Reference Data From Materials Project: {formula:Ce(NiAs)2,spaceGroup:I4/mmm,id:mp-21006} |
| RD_033071588941_000 | computation | Reference Data From Materials Project: {formula:Sm2Mn2O7,spaceGroup:Fd-3m,id:mp-769900} |
| RD_033080941548_000 | computation | Reference Data From Materials Project: {formula:Sc2CuAu,spaceGroup:Fm-3m,id:mp-867756} |
| RD_033092581887_000 | computation | Reference Data From Materials Project: {formula:CaLaMnNbO6,spaceGroup:Pc,id:mp-694885} |
| RD_033101334066_000 | computation | Reference Data From Materials Project: {formula:Fe2S,spaceGroup:Cm,id:mp-851357} |
| RD_033116825368_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_033126137751_000 | computation | Reference Data From Materials Project: {formula:K3Ni2F7,spaceGroup:I4/mmm,id:mp-560449} |
| RD_033131763540_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P-3,id:mp-761487} |
| RD_033149537388_000 | computation | ReW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_033155002336_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3B(HO3)4,spaceGroup:P-43n,id:mp-535042} |
| RD_033179399869_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765155} |
| RD_033194249947_000 | computation | Reference Data From Materials Project: {formula:In9Pb4S17,spaceGroup:Pmcb,id:mp-21934} |
| RD_033197901820_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmnb,id:mp-866832} |
| RD_033219649341_000 | computation | Reference Data From Materials Project: {formula:Li4FeOF5,spaceGroup:P3_1,id:mp-775155} |
| RD_033228065639_000 | computation | Reference Data From Materials Project: {formula:CoSb,spaceGroup:P6_3/mmc,id:mp-2644} |
| RD_033247768381_000 | computation | Reference Data From Materials Project: {formula:YGe2,spaceGroup:I4_1/amd,id:mp-10213} |
| RD_033250487134_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:Cm,id:mp-676422} |
| RD_033252916987_000 | computation | CdTe 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_033269550535_000 | computation | Reference Data From Materials Project: {formula:FeSi,spaceGroup:P2_13,id:mp-871} |
| RD_033275781561_000 | computation | Reference Data From Materials Project: {formula:Li3VSiCO7,spaceGroup:P2_1/m,id:mp-770088} |
| RD_033279269775_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-774384} |
| RD_033282575846_000 | computation | Reference Data From Materials Project: {formula:Gd(CuO2)2,spaceGroup:I4_1/a,id:mp-20707} |
| RD_033289472169_000 | computation | Reference Data From Materials Project: {formula:TiP2Cl8O3,spaceGroup:P2_1/c,id:mp-557289} |
| RD_033294997742_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:Cc,id:mp-625801} |
| RD_033302621962_000 | computation | Reference Data From Materials Project: {formula:Pr4Sb3,spaceGroup:I-43d,id:mp-1484} |
| RD_033304022381_000 | computation | Reference Data From Materials Project: {formula:ZrSnPt,spaceGroup:F-43m,id:mp-961713} |
| RD_033325593587_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4F,spaceGroup:P-1,id:mp-25405} |
| RD_033335779379_000 | computation | Reference Data From Materials Project: {formula:BaH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-601226} |
| RD_033366793316_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_525885271618_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_525885271618_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_033372968678_000 | computation | Reference Data From Materials Project: {formula:VP,spaceGroup:P6_3/mmc,id:mp-569402} |
| RD_033376102408_000 | computation | Reference Data From Materials Project: {formula:Ag2SO3,spaceGroup:P2_1/c,id:mp-30982} |
| RD_033378572493_000 | computation | Reference Data From Materials Project: {formula:Rb2CoBr4,spaceGroup:Pmnb,id:mp-23366} |
| RD_033383363807_000 | computation | Reference Data From Materials Project: {formula:CoCu3(PO4)4,spaceGroup:Pm,id:mp-775137} |
| RD_033388306747_000 | computation | Reference Data From Materials Project: {formula:Na10Be4Si4O17,spaceGroup:P-43m,id:mp-555606} |
| RD_033407315745_000 | computation | Reference Data From Materials Project: {formula:H8C3N2O,spaceGroup:P2_1/c,id:mp-559139} |
| RD_033417010921_000 | computation | AsGa 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': 2} |
| RD_033418137958_000 | computation | Reference Data From Materials Project: {formula:Cu2GeS3,spaceGroup:Cc,id:mp-15252} |
| RD_033423615646_000 | computation | Reference Data From Materials Project: {formula:Er2C3,spaceGroup:I-43d,id:mp-9544} |
| RD_033424375289_000 | computation | Reference Data From Materials Project: {formula:CeBPt2,spaceGroup:P6_222,id:mp-10468} |
| RD_033443905248_000 | computation | Reference Data From Materials Project: {formula:U3Tl2(IO5)4,spaceGroup:P-1,id:mp-558108} |
| RD_033449776809_000 | computation | Reference Data From Materials Project: {formula:Ho3TlC,spaceGroup:Pm-3m,id:mp-20978} |
| RD_033456015975_000 | computation | Reference Data From Materials Project: {formula:Cs2HfI6,spaceGroup:Fm-3m,id:mp-29398} |
| RD_033478433556_000 | computation | Reference Data From Materials Project: {formula:Co3B,spaceGroup:Pbnm,id:mp-20373} |
| RD_033488894357_000 | computation | Reference Data From Materials Project: {formula:Ca(MgAs)2,spaceGroup:P-3m1,id:mp-9564} |
| RD_033500106468_000 | computation | Reference Data From Materials Project: {formula:TlPO4,spaceGroup:Ccmm,id:mp-13676} |
| RD_033501693237_000 | computation | Reference Data From Materials Project: {formula:K2Pt(CN)4,spaceGroup:Pnaa,id:mp-637196} |
| RD_033509294390_000 | computation | Reference Data From Materials Project: {formula:Li6NbCr3(PO4)6,spaceGroup:P1,id:mp-763649} |
| RD_033538791526_000 | computation | Reference Data From Materials Project: {formula:Nb(SeCl)2,spaceGroup:P-1,id:mp-27361} |
| RD_033541028839_000 | computation | Reference Data From Materials Project: {formula:CeZr6(PO4)9,spaceGroup:P-3c1,id:mp-555444} |
| RD_033547765987_000 | computation | Reference Data From Materials Project: {formula:Bi2TeO2,spaceGroup:Fmm2,id:mp-755419} |
| RD_033556855312_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:P6_3/mmc,id:mp-505562} |
| RD_033558272385_000 | computation | Reference Data From Materials Project: {formula:Zr3Ga2,spaceGroup:P4/mbm,id:mp-30684} |
| RD_033566011060_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-770864} |
| RD_033566014261_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Im-3m,id:mp-13} |
| RD_033577544617_000 | computation | Reference Data From Materials Project: {formula:EuTl2Cd,spaceGroup:Fm-3m,id:mp-861902} |
| RD_033578383796_000 | computation | Reference Data From Materials Project: {formula:TePb2O5,spaceGroup:Cc,id:mp-624234} |
| RD_033580279774_000 | computation | Reference Data From Materials Project: {formula:Rb3Sn4Au,spaceGroup:Pnmm,id:mp-17401} |
| RD_033592808742_000 | computation | Reference Data From Materials Project: {formula:Li6ZnO4,spaceGroup:P4_2/nmc,id:mp-14495} |
| RD_033596348540_000 | computation | Reference Data From Materials Project: {formula:MnTlCl3,spaceGroup:Pmnb,id:mp-570300} |
| RD_033609326293_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-777508} |
| RD_033615134493_000 | computation | Reference Data From Materials Project: {formula:Te7OsO5F32,spaceGroup:P-1,id:mp-648788} |
| RD_033618905109_000 | computation | Reference Data From Materials Project: {formula:KSmF4,spaceGroup:Pmnb,id:mp-17697} |
| RD_033621122116_000 | computation | Reference Data From Materials Project: {formula:CrH15S2O15,spaceGroup:P2_1/c,id:mp-850517} |
| RD_033626135324_000 | computation | Reference Data From Materials Project: {formula:BaCuN,spaceGroup:C2/c,id:mp-29199} |
| RD_033626294016_000 | computation | Reference Data From Materials Project: {formula:Fe2Co4Ge2(CO)21,spaceGroup:C2/c,id:mp-652793} |
| RD_033640412418_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761943} |
| RD_033694799820_000 | computation | Reference Data From Materials Project: {formula:CsZr(NO3)5,spaceGroup:P2_1/c,id:mp-555862} |
| RD_033713691883_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_706883925807_000 and ClusterEnergyAndForces_4atom_Si__TE_706883925807_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_033716340249_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:C2/m,id:mp-555159} |
| RD_033719646554_000 | computation | Reference Data From Materials Project: {formula:Yb3Ga5O12,spaceGroup:Ia-3d,id:mp-562499} |
| RD_033727452864_000 | computation | Reference Data From Materials Project: {formula:LaI,spaceGroup:P6_3/mmc,id:mp-22860} |
| RD_033741115455_000 | computation | Reference Data From Materials Project: {formula:NpCuSe2,spaceGroup:P2_1/c,id:mp-17336} |
| RD_033747639884_000 | computation | CoTi 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_033756750320_000 | computation | Reference Data From Materials Project: {formula:SmSbO4,spaceGroup:P2_1/c,id:mp-13196} |
| RD_033763148592_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-779379} |
| RD_033766201984_000 | computation | Reference Data From Materials Project: {formula:As2Pb14Cl4O17,spaceGroup:C2/c,id:mp-680722} |
| RD_033770443212_000 | computation | Reference Data From Materials Project: {formula:GaTc,spaceGroup:P-6m2,id:mp-867841} |
| RD_033771214597_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
| RD_033776961281_000 | computation | Reference Data From Materials Project: {formula:Cs6Bi4O9,spaceGroup:P-1,id:mp-635020} |
| RD_033780824820_000 | computation | Reference Data From Materials Project: {formula:HoSb2,spaceGroup:C222,id:mp-7925} |
| RD_033784660461_000 | computation | Reference Data From Materials Project: {formula:CuNi2Sn,spaceGroup:Fm-3m,id:mp-30592} |
| RD_033792039210_000 | computation | Reference Data From Materials Project: {formula:YPt2,spaceGroup:Fd-3m,id:mp-2674} |
| RD_033793535273_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:Pm-3m,id:mp-10871} |
| RD_033803534823_000 | computation | Reference Data From Materials Project: {formula:Ce3Sn7,spaceGroup:Cmmm,id:mp-28416} |
| RD_033814738108_000 | computation | Reference Data From Materials Project: {formula:EuK2GeSe5,spaceGroup:P2_1/c,id:mp-628810} |
| RD_033837385957_000 | computation | Reference Data From Materials Project: {formula:PS2N(Cl3O2)2,spaceGroup:Pbnm,id:mp-559879} |
| RD_033847645290_000 | computation | Reference Data From Materials Project: {formula:PrAl22O34,spaceGroup:P-1,id:mp-530358} |
| RD_033851058489_000 | computation | Reference Data From Materials Project: {formula:NaNdS2,spaceGroup:I4_1/amd,id:mp-676360} |
| RD_033874668196_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_429523702910_000 and ClusterEnergyAndForces_3atom_Si__TE_429523702910_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_033876581054_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:P1,id:mp-777215} |
| RD_033894143066_000 | computation | Reference Data From Materials Project: {formula:V5O12,spaceGroup:P1,id:mp-777580} |
| RD_033975931831_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_315709332150_000 and ClusterEnergyAndForces_5atom_Si__TE_315709332150_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_033980397757_000 | computation | Reference Data From Materials Project: {formula:Ba6Ni25S27,spaceGroup:Pm-3m,id:mp-9415} |
| RD_033986188933_000 | computation | Reference Data From Materials Project: {formula:CaCuSn,spaceGroup:Im2m,id:mp-570879} |
| RD_033990405639_000 | computation | Reference Data From Materials Project: {formula:Na(CuS)4,spaceGroup:P-3m1,id:mp-29069} |
| RD_033998854309_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2Cl2O5,spaceGroup:I4/mmm,id:mp-566329} |
| RD_034021972049_000 | computation | Reference Data From Materials Project: {formula:KNaSO4,spaceGroup:P3m1,id:mp-558632} |
| RD_034024295604_000 | computation | Reference Data From Materials Project: {formula:Ta2V4Si5,spaceGroup:Imcb,id:mp-17806} |
| RD_034040504645_000 | computation | Reference Data From Materials Project: {formula:LaSF,spaceGroup:P4/nmm,id:mp-5394} |
| RD_034043328736_000 | computation | Reference Data From Materials Project: {formula:CeAgPb,spaceGroup:P6_3mc,id:mp-13407} |
| RD_034043468373_000 | computation | Reference Data From Materials Project: {formula:Ca5W(N2O)2,spaceGroup:P2_1/m,id:mp-567141} |
| RD_034047257094_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3NO18,spaceGroup:P6_3cm,id:mp-555095} |
| RD_034053213014_000 | computation | Reference Data From Materials Project: {formula:P2PtO7,spaceGroup:P2_1/c,id:mp-29282} |
| RD_034065055657_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3cm,id:mp-568419} |
| RD_034074821930_000 | computation | Reference Data From Materials Project: {formula:EuB4O7,spaceGroup:P2_1nm,id:mp-8109} |
| RD_034104625459_000 | computation | Reference Data From Materials Project: {formula:LiSbRh2,spaceGroup:Fm-3m,id:mp-861667} |
| RD_034121042863_000 | computation | Reference Data From Materials Project: {formula:Bi14Rh3,spaceGroup:Fddd,id:mp-581527} |
| RD_034131069297_000 | computation | Reference Data From Materials Project: {formula:BaP3,spaceGroup:C2/m,id:mp-7808} |
| RD_034139968449_000 | computation | Reference Data From Materials Project: {formula:LiMnB2O5,spaceGroup:P2_1/c,id:mp-771303} |
| RD_034145602243_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-567435} |
| RD_034152478205_000 | computation | Reference Data From Materials Project: {formula:TiSnPd2,spaceGroup:Fm-3m,id:mp-865679} |
| RD_034154717889_000 | computation | Reference Data From Materials Project: {formula:Te2Rh,spaceGroup:P-3m1,id:mp-228} |
| RD_034176774275_000 | computation | Reference Data From Materials Project: {formula:TeAuBr8,spaceGroup:P-1,id:mp-541134} |
| RD_034203074070_000 | computation | Reference Data From Materials Project: {formula:CaB2(HO)8,spaceGroup:P-1,id:mp-721875} |
| RD_034229885106_000 | computation | Reference Data From Materials Project: {formula:Zn7(SbO6)2,spaceGroup:C2/c,id:mp-675797} |
| RD_034230927134_000 | computation | Reference Data From Materials Project: {formula:Fe3C9S2O9,spaceGroup:P-1,id:mp-652326} |
| RD_034249899983_000 | computation | Reference Data From Materials Project: {formula:YCdPt2,spaceGroup:Fm-3m,id:mp-865524} |
| RD_034259529220_000 | computation | Reference Data From Materials Project: {formula:DyTiGe,spaceGroup:P4/nmm,id:mp-20626} |
| RD_034263623987_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-764187} |
| RD_034286557450_000 | computation | Reference Data From Materials Project: {formula:CsIOF4,spaceGroup:Pmnb,id:mp-560851} |
| RD_034288513336_000 | computation | Reference Data From Materials Project: {formula:TaCuN2,spaceGroup:R-3m,id:mp-8927} |
| RD_034300708165_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:R3,id:mp-32328} |
| RD_034314462994_000 | computation | Reference Data From Materials Project: {formula:Li4MnO3F,spaceGroup:Cmc2_1,id:mp-767173} |
| RD_034358884452_000 | computation | Reference Data From Materials Project: {formula:Li2MnP4H3O14,spaceGroup:P2_1/c,id:mp-780330} |
| RD_034377154324_000 | computation | Reference Data From Materials Project: {formula:KTe,spaceGroup:P-62m,id:mp-1554} |
| RD_034398231360_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Pc,id:mp-540419} |
| RD_034405892292_000 | computation | Reference Data From Materials Project: {formula:SrAlF5,spaceGroup:P2_1/c,id:mp-16557} |
| RD_034428648619_000 | computation | Reference Data From Materials Project: {formula:Ta5P3,spaceGroup:Pmcn,id:mp-21799} |
| RD_034442170260_000 | computation | Reference Data From Materials Project: {formula:Er2Se3,spaceGroup:I-42d,id:mp-32736} |
| RD_034496471230_000 | computation | Reference Data From Materials Project: {formula:Mn(NO3)2,spaceGroup:Pa3,id:mp-562609} |
| RD_034497110519_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:P2_1/c,id:mp-769317} |
| RD_034500350284_000 | computation | Reference Data From Materials Project: {formula:Ho2Ru2O7,spaceGroup:Fd-3m,id:mp-30889} |
| RD_034504802069_000 | computation | Reference Data From Materials Project: {formula:NbAg7S6,spaceGroup:P1,id:mp-676348} |
| RD_034504970030_000 | computation | Reference Data From Materials Project: {formula:Nb5Ga13,spaceGroup:Cmmm,id:mp-1072} |
| RD_034507608615_000 | computation | Reference Data From Materials Project: {formula:PrAgAs2,spaceGroup:Pmcn,id:mp-4308} |
| RD_034509686978_000 | computation | Reference Data From Materials Project: {formula:MgH4(ClO)2,spaceGroup:C2/m,id:mp-24336} |
| RD_034515059341_000 | computation | CdTe 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_034520075087_000 | computation | Reference Data From Materials Project: {formula:HoAs,spaceGroup:Fm-3m,id:mp-295} |
| RD_034541453604_000 | computation | Reference Data From Materials Project: {formula:Sm3(GaNi3)2,spaceGroup:Im-3m,id:mp-504614} |
| RD_034585965245_000 | computation | Reference Data From Materials Project: {formula:Sn3Pt2,spaceGroup:P6_3/mmc,id:mp-30846} |
| RD_034587372377_000 | computation | Reference Data From Materials Project: {formula:K2Na3InO4,spaceGroup:Pmnn,id:mp-504962} |
| RD_034608270539_000 | computation | Reference Data From Materials Project: {formula:ZrIr,spaceGroup:Ccmm,id:mp-568992} |
| RD_034608411286_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-565657} |
| RD_034620984796_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2(PO4)3,spaceGroup:P-1,id:mp-770198} |
| RD_034628492960_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:C2/m,id:mp-756436} |
| RD_034673554460_000 | computation | Reference Data From Materials Project: {formula:Nb40N21O16,spaceGroup:P1,id:mp-685674} |
| RD_034696665178_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:I-42d,id:mp-777785} |
| RD_034719511750_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-766066} |
| RD_034719535160_000 | computation | Reference Data From Materials Project: {formula:RuC4(IO2)2,spaceGroup:C2/c,id:mp-672184} |
| RD_034740087625_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si4O11,spaceGroup:P-1,id:mp-761735} |
| RD_034742477221_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_034742870579_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3N,spaceGroup:Fd-3m,id:mp-581805} |
| RD_034759728695_000 | computation | Reference Data From Materials Project: {formula:Na2SbPCO7,spaceGroup:P2_1/m,id:mp-768144} |
| RD_034772184130_000 | computation | Reference Data From Materials Project: {formula:K2TeCl6,spaceGroup:Fm-3m,id:mp-569149} |
| RD_034792078830_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-777974} |
| RD_034802443401_000 | computation | Reference Data From Materials Project: {formula:ErN,spaceGroup:Fm-3m,id:mp-19830} |
| RD_034806611841_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-765618} |
| RD_034815290290_000 | computation | Reference Data From Materials Project: {formula:LiBeH3,spaceGroup:P2_1/c,id:mp-570218} |
| RD_034819395013_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:Cm,id:mp-849368} |
| RD_034822582130_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-780441} |
| RD_034830910544_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3Sb3O16,spaceGroup:P1,id:mp-764048} |
| RD_034865306662_000 | computation | Reference Data From Materials Project: {formula:RbAl(H2N)4,spaceGroup:P4/n,id:mp-24515} |
| RD_034876731675_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co5O16,spaceGroup:Cm,id:mp-781613} |
| RD_034899762572_000 | computation | Reference Data From Materials Project: {formula:ReB,spaceGroup:I4_1/amd,id:mp-28893} |
| RD_034901676559_000 | computation | Reference Data From Materials Project: {formula:PaAu3,spaceGroup:Fm-3m,id:mp-865858} |
| RD_034903522300_000 | computation | Reference Data From Materials Project: {formula:NdBi2BrO4,spaceGroup:P4/mmm,id:mp-553242} |
| RD_034918623395_000 | computation | Reference Data From Materials Project: {formula:Li6V(BO3)3,spaceGroup:P2_1/c,id:mp-770782} |
| RD_034927695422_000 | computation | Reference Data From Materials Project: {formula:KCrPO4F,spaceGroup:Pc2_1n,id:mp-19498} |
| RD_034935904280_000 | computation | Reference Data From Materials Project: {formula:KRb2NiF6,spaceGroup:Fm-3m,id:mp-555464} |
| RD_034948129257_000 | computation | Reference Data From Materials Project: {formula:Ho4CdCo,spaceGroup:F-43m,id:mp-570404} |
| RD_034966372343_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:Pbcn,id:mp-771645} |
| RD_034969346463_000 | computation | Reference Data From Materials Project: {formula:NbRh3,spaceGroup:Pm-3m,id:mp-2449} |
| RD_034984095239_000 | computation | Reference Data From Materials Project: {formula:BeSiN2,spaceGroup:I-42d,id:mp-15704} |
| RD_034996208625_000 | computation | Reference Data From Materials Project: {formula:ScP2O7,spaceGroup:P2_1,id:mp-773030} |
| RD_034999749011_000 | computation | Reference Data From Materials Project: {formula:La2NiIrO6,spaceGroup:P2_1/c,id:mp-25104} |
| RD_035017220356_000 | computation | Reference Data From Materials Project: {formula:LiBi(PdO2)2,spaceGroup:P4/nmm,id:mp-559893} |
| RD_035025610489_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:R-3,id:mp-866826} |
| RD_035033636638_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-770702} |
| RD_035044487581_000 | computation | Reference Data From Materials Project: {formula:Ba3Y(BO3)3,spaceGroup:P6_3cm,id:mp-6310} |
| RD_035060773980_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pn2_1a,id:mp-868169} |
| RD_035065609189_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnTc,spaceGroup:Fm-3m,id:mp-862264} |
| RD_035070415547_000 | computation | Reference Data From Materials Project: {formula:Ba8LiTa7O24,spaceGroup:P3m1,id:mp-772523} |
| RD_035080979267_000 | computation | Reference Data From Materials Project: {formula:MgAsPt5,spaceGroup:P4/mmm,id:mp-865146} |
| RD_035114984243_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_035148846361_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:Imcm,id:mp-772030} |
| RD_035160672483_000 | computation | Reference Data From Materials Project: {formula:CeZr7O16,spaceGroup:Cm,id:mp-752983} |
| RD_035185890288_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_500847951741_000 and ClusterEnergyAndForces_6atom_Si__TE_500847951741_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_035195126643_000 | computation | Reference Data From Materials Project: {formula:AcZn3,spaceGroup:P6_3/mmc,id:mp-864809} |
| RD_035203154229_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3N,spaceGroup:Fd-3m,id:mp-581805} |
| RD_035213691591_000 | computation | Reference Data From Materials Project: {formula:LiCe2HO3,spaceGroup:Immm,id:mp-24149} |
| RD_035236520290_000 | computation | Reference Data From Materials Project: {formula:Li4V2Cr3Sn3O16,spaceGroup:Cm,id:mp-775525} |
| RD_035264368445_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_035265261091_000 | computation | OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_035268190440_000 | computation | Reference Data From Materials Project: {formula:BaSn2(HO2)2,spaceGroup:P2_1,id:mp-696946} |
| RD_035273797560_000 | computation | Reference Data From Materials Project: {formula:BaBiSe3,spaceGroup:P2_12_12_1,id:mp-27365} |
| RD_035284584507_000 | computation | Reference Data From Materials Project: {formula:PrSiRu,spaceGroup:P4/nmm,id:mp-8654} |
| RD_035299767364_000 | computation | Reference Data From Materials Project: {formula:K8Al2O7,spaceGroup:P2_1/c,id:mp-778430} |
| RD_035317230478_000 | computation | Reference Data From Materials Project: {formula:Tm(ClO4)3,spaceGroup:R3c,id:mp-772186} |
| RD_035325752423_000 | computation | Reference Data From Materials Project: {formula:V3Cd,spaceGroup:Pm-3m,id:mp-11312} |
| RD_035336134217_000 | computation | Reference Data From Materials Project: {formula:Al2CoIr,spaceGroup:Fm-3m,id:mp-867319} |
| RD_035338191066_000 | computation | Reference Data From Materials Project: {formula:ErIn3,spaceGroup:Pm-3m,id:mp-1291} |
| RD_035362041212_000 | computation | Reference Data From Materials Project: {formula:K2SiF6,spaceGroup:P6_3mc,id:mp-13002} |
| RD_035370055681_000 | computation | Reference Data From Materials Project: {formula:NiPb2(NO2)6,spaceGroup:Fm-3m,id:mp-25102} |
| RD_035393991608_000 | computation | Reference Data From Materials Project: {formula:Sr20V15O49,spaceGroup:I4,id:mp-762987} |
| RD_035398862514_000 | computation | Reference Data From Materials Project: {formula:Ca6Cu2Sn7,spaceGroup:C2/m,id:mp-579544} |
| RD_035411421868_000 | computation | Reference Data From Materials Project: {formula:LiHoO2,spaceGroup:P2_1/c,id:mp-12645} |
| RD_035421100641_000 | computation | Reference Data From Materials Project: {formula:NdGe,spaceGroup:Cmcm,id:mp-663} |
| RD_035429457636_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:Pnma,id:mp-779986} |
| RD_035466894423_000 | computation | Reference Data From Materials Project: {formula:PrMg2,spaceGroup:Fd-3m,id:mp-30775} |
| RD_035475740216_000 | computation | Reference Data From Materials Project: {formula:Ba7Al13,spaceGroup:P-3m1,id:mp-1952} |
| RD_035496977168_000 | computation | Reference Data From Materials Project: {formula:Zr2Ag,spaceGroup:I4/mmm,id:mp-2221} |
| RD_035501136530_000 | computation | PdV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_035501912459_000 | computation | Reference Data From Materials Project: {formula:Li3Ti8O16,spaceGroup:Pmnm,id:mp-531914} |
| RD_035505246820_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6CrO16,spaceGroup:Pn2_1a,id:mp-579904} |
| RD_035513095882_000 | computation | Reference Data From Materials Project: {formula:Ce2UTe4,spaceGroup:I-42d,id:mp-676497} |
| RD_035525997133_000 | computation | Reference Data From Materials Project: {formula:TbSn3,spaceGroup:Pm-3m,id:mp-11570} |
| RD_035540255321_000 | computation | Reference Data From Materials Project: {formula:LiSn6P7O24,spaceGroup:P2_1/m,id:mp-684052} |
| RD_035567362510_000 | computation | Reference Data From Materials Project: {formula:Fe(CO3)2,spaceGroup:R-3,id:mp-769642} |
| RD_035567805070_000 | computation | BrK 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_035590992793_000 | computation | Reference Data From Materials Project: {formula:NiH44C12(N5O8)2,spaceGroup:P-1,id:mp-746662} |
| RD_035592986087_000 | computation | Reference Data From Materials Project: {formula:CsGaSe3,spaceGroup:P2_1/c,id:mp-510283} |
| RD_035610195458_000 | computation | Reference Data From Materials Project: {formula:Ba2CoWO6,spaceGroup:Fm-3m,id:mp-24843} |
| RD_035612381017_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555779} |
| RD_035615838120_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1mn,id:mp-769735} |
| RD_035616549088_000 | computation | Reference Data From Materials Project: {formula:Cs2SO4,spaceGroup:Pmnb,id:mp-505782} |
| RD_035626611737_000 | computation | Reference Data From Materials Project: {formula:CS3NO2F3,spaceGroup:C2/c,id:mp-555016} |
| RD_035645089105_000 | computation | FePd 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_035654181521_000 | computation | Reference Data From Materials Project: {formula:Cs2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-571284} |
| RD_035662913390_000 | computation | CoTi in AFLOW crystal prototype A3B_hP8_194_h_c (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_035668052243_000 | computation | S in AFLOW crystal prototype A_mC40_15_5f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_035670229141_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(PO4)8,spaceGroup:Pm,id:mp-868580} |
| RD_035682412760_000 | computation | Reference Data From Materials Project: {formula:V3BO6,spaceGroup:Pnma,id:mp-770370} |
| RD_035683703264_000 | computation | Reference Data From Materials Project: {formula:Cs8Tl8O,spaceGroup:R-3,id:mp-561017} |
| RD_035693322002_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:P6_3/mmc,id:mp-2557} |
| RD_035712404525_000 | computation | Reference Data From Materials Project: {formula:Zn2GaP3H8(NO6)2,spaceGroup:P1,id:mp-693503} |
| RD_035715339450_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:Fmm2,id:mp-685145} |
| RD_035726012382_000 | computation | Reference Data From Materials Project: {formula:GdCuS2,spaceGroup:P2_1/c,id:mp-510471} |
| RD_035781978851_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:C2/m,id:mp-766308} |
| RD_035797642464_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_035809236363_000 | computation | Reference Data From Materials Project: {formula:Ba2LiGe3,spaceGroup:Fddd,id:mp-17491} |
| RD_035809934906_000 | computation | Reference Data From Materials Project: {formula:Gd(CuGe)2,spaceGroup:C2/m,id:mp-20806} |
| RD_035823647058_000 | computation | Reference Data From Materials Project: {formula:CsSbClF3,spaceGroup:I-42m,id:mp-23576} |
| RD_035836975613_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2C4SO16,spaceGroup:Fd3,id:mp-771387} |
| RD_035842479506_000 | computation | Reference Data From Materials Project: {formula:MgTiO3,spaceGroup:R-3,id:mp-3771} |
| RD_035852992518_000 | computation | Reference Data From Materials Project: {formula:CsLi(H2N)2,spaceGroup:P6_222,id:mp-642740} |
| RD_035855071114_000 | computation | CaZn in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_035858344182_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pmmn,id:mp-764309} |
| RD_035885732085_000 | computation | Reference Data From Materials Project: {formula:BaCdS2,spaceGroup:Pmnb,id:mp-8885} |
| RD_035885858254_000 | computation | Reference Data From Materials Project: {formula:Li7Ni9O16,spaceGroup:P-1,id:mp-768059} |
| RD_035901340842_000 | computation | Reference Data From Materials Project: {formula:CsMo6Se7,spaceGroup:R-3,id:mp-5883} |
| RD_035904466646_000 | computation | Reference Data From Materials Project: {formula:KAuC2(SN)2,spaceGroup:C2/c,id:mp-641962} |
| RD_035907567534_000 | computation | Reference Data From Materials Project: {formula:K(NiSe)2,spaceGroup:I4/mmm,id:mp-568747} |
| RD_035915009583_000 | computation | Reference Data From Materials Project: {formula:TaBi4ClO8,spaceGroup:Pbcn,id:mp-23602} |
| RD_035929673564_000 | computation | Reference Data From Materials Project: {formula:Hf2Co4P3,spaceGroup:P-62m,id:mp-18581} |
| RD_035940759632_000 | computation | Reference Data From Materials Project: {formula:As4S11(N6Cl7)2,spaceGroup:P-42_1c,id:mp-706455} |
| RD_035958520856_000 | computation | Reference Data From Materials Project: {formula:CaMgB6(HO)22,spaceGroup:C2/c,id:mp-720718} |
| RD_035960591476_000 | computation | Reference Data From Materials Project: {formula:NaGe4(PO4)3,spaceGroup:R3c,id:mp-558862} |
| RD_035971888200_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P2_1/c,id:mp-777924} |
| RD_036001045431_000 | computation | Reference Data From Materials Project: {formula:Dy2MgTl,spaceGroup:Fm-3m,id:mp-867349} |
| RD_036002280760_000 | computation | Reference Data From Materials Project: {formula:Mn8PbO16,spaceGroup:P1,id:mp-863883} |
| RD_036024876436_000 | computation | CaZn in AFLOW crystal prototype AB2_oI12_74_e_h (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_036028854320_000 | computation | Reference Data From Materials Project: {formula:Os3C8SO8,spaceGroup:P2_1/c,id:mp-653602} |
| RD_036033946983_000 | computation | Reference Data From Materials Project: {formula:Ba4GeAs4,spaceGroup:P-43n,id:mp-14002} |
| RD_036041190258_000 | computation | Reference Data From Materials Project: {formula:LuFeO3,spaceGroup:Pbnm,id:mp-24961} |
| RD_036068261957_000 | computation | Reference Data From Materials Project: {formula:Ta3(BiS3)2,spaceGroup:P6_3/mcm,id:mp-554389} |
| RD_036068555153_000 | computation | Reference Data From Materials Project: {formula:ZrZn22,spaceGroup:Fd-3m,id:mp-30888} |
| RD_036110299373_000 | computation | Reference Data From Materials Project: {formula:Nb4Ni2C,spaceGroup:Fd-3m,id:mp-864841} |
| RD_036112373025_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:Fm-3m,id:mp-20812} |