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_121699975051_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_121721701488_000 | computation | Reference Data From Materials Project: {formula:P4(SeO2)3,spaceGroup:P2_1/c,id:mp-29467} |
| RD_121751816837_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Ni5O12,spaceGroup:P2_1,id:mp-762588} |
| RD_121774844522_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2,id:mp-765819} |
| RD_121788553894_000 | computation | Reference Data From Materials Project: {formula:PrNi2,spaceGroup:Fd-3m,id:mp-2016} |
| RD_121806020783_000 | computation | Reference Data From Materials Project: {formula:Sm(ZnP)3,spaceGroup:P6_3/mmc,id:mp-15109} |
| RD_121822417263_000 | computation | Reference Data From Materials Project: {formula:LiMg4H13Os2,spaceGroup:P6_3/mmc,id:mp-696057} |
| RD_121828311589_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:Pm,id:mp-37036} |
| RD_121832863692_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Pbca,id:mp-775906} |
| RD_121840684456_000 | computation | Reference Data From Materials Project: {formula:DyCdAg2,spaceGroup:Fm-3m,id:mp-867256} |
| RD_121842592359_000 | computation | Reference Data From Materials Project: {formula:Lu(PO3)3,spaceGroup:Cc,id:mp-557100} |
| RD_121846052171_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pc,id:mp-27064} |
| RD_121849643522_000 | computation | Reference Data From Materials Project: {formula:NdInCu2,spaceGroup:Fm-3m,id:mp-21360} |
| RD_121850894388_000 | computation | Reference Data From Materials Project: {formula:Gd2P4O13,spaceGroup:C222_1,id:mp-772787} |
| RD_121896024037_000 | computation | Reference Data From Materials Project: {formula:TaPS6,spaceGroup:I4_1/acd,id:mp-27673} |
| RD_121900070526_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764067} |
| RD_121909440788_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P6_3/m,id:mp-540950} |
| RD_121913857188_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770293} |
| RD_121947553932_000 | computation | Reference Data From Materials Project: {formula:MnH30C8(N13O9)2,spaceGroup:P-1,id:mp-744693} |
| RD_121955785619_000 | computation | Reference Data From Materials Project: {formula:K2CdPb,spaceGroup:C2cm,id:mp-504498} |
| RD_121979597130_000 | computation | Reference Data From Materials Project: {formula:Li4Co2Ni3Sn(PO4)6,spaceGroup:P1,id:mp-776757} |
| RD_121989213452_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_674516840219_000 and ClusterEnergyAndForces_5atom_Si__TE_674516840219_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_122000944828_000 | computation | Reference Data From Materials Project: {formula:Mn3(SeO3)4,spaceGroup:P-1,id:mp-773614} |
| RD_122005082040_000 | computation | Reference Data From Materials Project: {formula:CuH2SeO5,spaceGroup:P-1,id:mp-23955} |
| RD_122015596112_000 | computation | Reference Data From Materials Project: {formula:Dy3(CuGe)4,spaceGroup:Immm,id:mp-22039} |
| RD_122015848615_000 | computation | Reference Data From Materials Project: {formula:CrCoO4,spaceGroup:Ccmm,id:mp-18788} |
| RD_122020304821_000 | computation | Reference Data From Materials Project: {formula:Ho2In,spaceGroup:P6_3/mmc,id:mp-20686} |
| RD_122029132979_000 | computation | Reference Data From Materials Project: {formula:CrCoGe,spaceGroup:P6_3/mmc,id:mp-10394} |
| RD_122057250850_000 | computation | Reference Data From Materials Project: {formula:Sr2Fe23O38,spaceGroup:P1,id:mp-764930} |
| RD_122072161538_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680055} |
| RD_122076756086_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_122088115038_000 | computation | Reference Data From Materials Project: {formula:Hf3Tl10Mo12PbO48,spaceGroup:R-3,id:mp-705900} |
| RD_122106718764_000 | computation | Reference Data From Materials Project: {formula:Sr(CdGa)2,spaceGroup:I4/mmm,id:mp-12783} |
| RD_122107961589_000 | computation | Reference Data From Materials Project: {formula:CsTi3Si2P6O25,spaceGroup:P-31c,id:mp-541318} |
| RD_122123161438_000 | computation | Reference Data From Materials Project: {formula:Ta14(CuS8)3,spaceGroup:P1,id:mp-676854} |
| RD_122138333824_000 | computation | Reference Data From Materials Project: {formula:Sr2MnMoO6,spaceGroup:P2_1/c,id:mp-566330} |
| RD_122143060339_000 | computation | Reference Data From Materials Project: {formula:LiNi2Ge,spaceGroup:Fm-3m,id:mp-16349} |
| RD_122152024760_000 | computation | Reference Data From Materials Project: {formula:KBiO2,spaceGroup:C2/c,id:mp-30988} |
| RD_122185783413_000 | computation | Reference Data From Materials Project: {formula:Sr16(Ru5O16)3,spaceGroup:P-1,id:mp-758162} |
| RD_122187106987_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Cm,id:mp-766909} |
| RD_122187521604_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P-1,id:mp-772706} |
| RD_122197151574_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_122221374397_000 | computation | Reference Data From Materials Project: {formula:LiSi6Bi9O26,spaceGroup:P-3,id:mp-772721} |
| RD_122239663945_000 | computation | Reference Data From Materials Project: {formula:Be12W,spaceGroup:I4/mmm,id:mp-568827} |
| RD_122246386613_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Pm-3n,id:mp-2567} |
| RD_122250650894_000 | computation | Reference Data From Materials Project: {formula:NiP4,spaceGroup:C2/c,id:mp-770274} |
| RD_122309475130_000 | computation | FeO 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_122311750903_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5(P2O7)4,spaceGroup:P-1,id:mp-504387} |
| RD_122329356860_000 | computation | Reference Data From Materials Project: {formula:Sr5Cr3ClO12,spaceGroup:P6_3/m,id:mp-566234} |
| RD_122341013990_000 | computation | Reference Data From Materials Project: {formula:Li3V(OF)2,spaceGroup:Cmmm,id:mp-765836} |
| RD_122342484320_000 | computation | Reference Data From Materials Project: {formula:Y3Sc2Al3O12,spaceGroup:Ia-3d,id:mp-14678} |
| RD_122342837520_000 | computation | Reference Data From Materials Project: {formula:Be2P2O7,spaceGroup:C2/c,id:mp-752393} |
| RD_122369185781_000 | computation | Reference Data From Materials Project: {formula:Ba3YI9,spaceGroup:Pc,id:mp-772018} |
| RD_122412962871_000 | computation | Reference Data From Materials Project: {formula:Au2O3,spaceGroup:F2dd,id:mp-27253} |
| RD_122437123379_000 | computation | Reference Data From Materials Project: {formula:H13ClO6,spaceGroup:Pbcm,id:mp-720861} |
| RD_122442571427_000 | computation | Reference Data From Materials Project: {formula:Ba2Tm2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684728} |
| RD_122442722015_000 | computation | Reference Data From Materials Project: {formula:K3Sb7(SO3)3,spaceGroup:P6_3,id:mp-559272} |
| RD_122452860506_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P6_3/mmc,id:mp-849079} |
| RD_122458737837_000 | computation | Reference Data From Materials Project: {formula:BaBe2Si2O7,spaceGroup:Pbnm,id:mp-6383} |
| RD_122464120993_000 | computation | Reference Data From Materials Project: {formula:TlAsO4,spaceGroup:I4_1/a,id:mp-754214} |
| RD_122465794310_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-113} |
| RD_122466397309_000 | computation | Reference Data From Materials Project: {formula:NaV5O10,spaceGroup:P1,id:mp-764188} |
| RD_122469380461_000 | computation | Reference Data From Materials Project: {formula:LiHfPt2,spaceGroup:Fm-3m,id:mp-867834} |
| RD_122474455905_000 | computation | OV in AFLOW crystal prototype A2B_mP12_14_2e_e (O2V binary oxide (R. Friedrich), ICSD #647610). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_122482318002_000 | computation | Reference Data From Materials Project: {formula:Co3(AsO4)2,spaceGroup:I-4,id:mp-863909} |
| RD_122484441747_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:P6_3/mmc,id:mp-25214} |
| RD_122490741273_000 | computation | Reference Data From Materials Project: {formula:Tm2IrRh,spaceGroup:Fm-3m,id:mp-866085} |
| RD_122495520489_000 | computation | Reference Data From Materials Project: {formula:Sr2YIrO6,spaceGroup:P2_1/c,id:mp-15887} |
| RD_122495949113_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Kr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-567365) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_122500960207_000 | computation | Reference Data From Materials Project: {formula:Li3Au,spaceGroup:Fm-3m,id:mp-11247} |
| RD_122515061230_000 | computation | Reference Data From Materials Project: {formula:Na2Be2(SiO3)3,spaceGroup:Pcmn,id:mp-555182} |
| RD_122520570112_000 | computation | Reference Data From Materials Project: {formula:Nb2Pb2O7,spaceGroup:Fd-3m,id:mp-754711} |
| RD_122540772876_000 | computation | Reference Data From Materials Project: {formula:BaNd2(MoO4)4,spaceGroup:C2/c,id:mp-622521} |
| RD_122553532094_000 | computation | Reference Data From Materials Project: {formula:Li2Cr5(Si2O7)2,spaceGroup:P-1,id:mp-868281} |
| RD_122569247164_000 | computation | Reference Data From Materials Project: {formula:Yb4Br6O,spaceGroup:P4_2/nmc,id:mp-760635} |
| RD_122573578326_000 | computation | Reference Data From Materials Project: {formula:VCrO5,spaceGroup:Pnma,id:mp-773345} |
| RD_122577583290_000 | computation | Reference Data From Materials Project: {formula:Pr5Cl12,spaceGroup:P-3,id:mp-32644} |
| RD_122584088960_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:Pm-3m,id:mp-22784} |
| RD_122592676353_000 | computation | Reference Data From Materials Project: {formula:Re3Pt,spaceGroup:P6_3/mmc,id:mp-862589} |
| RD_122607295470_000 | computation | Reference Data From Materials Project: {formula:Nb2SeF14,spaceGroup:P2_1/c,id:mp-27312} |
| RD_122607362637_000 | computation | Reference Data From Materials Project: {formula:Li11Sc7Ti(PO4)12,spaceGroup:P1,id:mp-695286} |
| RD_122613944507_000 | computation | Reference Data From Materials Project: {formula:InFeAs,spaceGroup:F-43m,id:mp-631472} |
| RD_122633409664_000 | computation | Reference Data From Materials Project: {formula:As2Pb3O8,spaceGroup:P2_1/c,id:mp-505368} |
| RD_122657541273_000 | computation | Reference Data From Materials Project: {formula:Zr3Ag,spaceGroup:Pm-3m,id:mp-30362} |
| RD_122670654224_000 | computation | Reference Data From Materials Project: {formula:Mg2C3,spaceGroup:Pmnn,id:mp-28793} |
| RD_122676039252_000 | computation | Reference Data From Materials Project: {formula:LiCuPd2,spaceGroup:Fm-3m,id:mp-862657} |
| RD_122678190142_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Sn,spaceGroup:P-6m2,id:mp-570677} |
| RD_122704949680_000 | computation | Reference Data From Materials Project: {formula:Ce(AlZn)2,spaceGroup:I4/mmm,id:mp-3286} |
| RD_122707124388_000 | computation | Reference Data From Materials Project: {formula:Ti3PdO,spaceGroup:I4/mcm,id:mp-760414} |
| RD_122710585352_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_122711290099_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2(PO4)3,spaceGroup:P2_1/c,id:mp-540140} |
| RD_122731759163_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Pnma,id:mp-761298} |
| RD_122750614525_000 | computation | NiV 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_122780496555_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1,id:mp-26209} |
| RD_122799212217_000 | computation | Reference Data From Materials Project: {formula:Sc(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3701} |
| RD_122854982635_000 | computation | Reference Data From Materials Project: {formula:Tm(MnGe)6,spaceGroup:P6/mmm,id:mp-5641} |
| RD_122862517437_000 | computation | Pt 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_122864090020_000 | computation | Reference Data From Materials Project: {formula:Nd23Mg4Rh7,spaceGroup:P6_3mc,id:mp-568485} |
| RD_122888396407_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:R3,id:mp-779233} |
| RD_122914674064_000 | computation | Reference Data From Materials Project: {formula:V3(HO4)2,spaceGroup:P2_1/c,id:mp-626913} |
| RD_122915795496_000 | computation | Reference Data From Materials Project: {formula:Mn2Ni6Te3PbO18,spaceGroup:P6_3/m,id:mp-565249} |
| RD_122938964243_000 | computation | Reference Data From Materials Project: {formula:PW,spaceGroup:Pmnb,id:mp-2420} |
| RD_122953894697_000 | computation | Reference Data From Materials Project: {formula:Eu(Cu2As)2,spaceGroup:R-3m,id:mp-10442} |
| RD_122954629435_000 | computation | Reference Data From Materials Project: {formula:GdZn,spaceGroup:Pm-3m,id:mp-2497} |
| RD_122968214594_000 | computation | Reference Data From Materials Project: {formula:U2Nb3Ge4,spaceGroup:Pnam,id:mp-21813} |
| RD_122979795029_000 | computation | Reference Data From Materials Project: {formula:CaB2Rh3,spaceGroup:P6/mmm,id:mp-28705} |
| RD_123001795172_000 | computation | Reference Data From Materials Project: {formula:Ba2CoO4,spaceGroup:Pmnb,id:mp-19602} |
| RD_123013369249_000 | computation | OSi in AFLOW crystal prototype A2B_cF24_227_c_a (Ideal beta-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_123025025659_000 | computation | Reference Data From Materials Project: {formula:NiAs2,spaceGroup:Pa3,id:mp-21873} |
| RD_123033684637_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-615993} |
| RD_123033810438_000 | computation | Reference Data From Materials Project: {formula:LiV5O10,spaceGroup:P1,id:mp-762390} |
| RD_123037008246_000 | computation | Reference Data From Materials Project: {formula:Na7(NiO2)10,spaceGroup:P-1,id:mp-765666} |
| RD_123040289026_000 | computation | Reference Data From Materials Project: {formula:CdHg6(As2Br3)2,spaceGroup:Pa3,id:mp-567910} |
| RD_123052424763_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_422,id:mp-11192} |
| RD_123052606194_000 | computation | Reference Data From Materials Project: {formula:K2Pb(SO4)2,spaceGroup:R-3m,id:mp-655105} |
| RD_123065730161_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3cm,id:mp-17783} |
| RD_123081715136_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1/c,id:mp-31604} |
| RD_123094627022_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:P-3m1,id:mp-1690} |
| RD_123104106374_000 | computation | Reference Data From Materials Project: {formula:Mg44Ir7,spaceGroup:F-43m,id:mp-569273} |
| RD_123118465035_000 | computation | Reference Data From Materials Project: {formula:Ba9Cu7Cl2O15,spaceGroup:P6/mmm,id:mp-559813} |
| RD_123121261041_000 | computation | Reference Data From Materials Project: {formula:CsV2O5,spaceGroup:P2_1/c,id:mp-540690} |
| RD_123121512901_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_123124554157_000 | computation | Reference Data From Materials Project: {formula:LiV2S2(O4F3)2,spaceGroup:Pc,id:mp-769600} |
| RD_123155353284_000 | computation | Reference Data From Materials Project: {formula:BaAsPd,spaceGroup:P-6m2,id:mp-9744} |
| RD_123164308010_000 | computation | Reference Data From Materials Project: {formula:YbClF,spaceGroup:P4/nmm,id:mp-557483} |
| RD_123171041145_000 | computation | Reference Data From Materials Project: {formula:Hf2S,spaceGroup:P6_3/mmc,id:mp-10000} |
| RD_123178399861_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123179455637_000 | computation | Reference Data From Materials Project: {formula:Cu(RhSe2)2,spaceGroup:Fd-3m,id:mp-15614} |
| RD_123218217933_000 | computation | Reference Data From Materials Project: {formula:TcSb(OF4)2,spaceGroup:P2_1/c,id:mp-555059} |
| RD_123219761058_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3m,id:mp-571322} |
| RD_123231384147_000 | computation | Reference Data From Materials Project: {formula:HoBRh3,spaceGroup:Pm-3m,id:mp-3710} |
| RD_123235282190_000 | computation | Reference Data From Materials Project: {formula:Fe7(SiO6)2,spaceGroup:C2/c,id:mp-763339} |
| RD_123244269077_000 | computation | Re 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': 2} |
| RD_123279400192_000 | computation | Reference Data From Materials Project: {formula:Nb3(CuTe3)2,spaceGroup:P-1,id:mp-675608} |
| RD_123287768167_000 | computation | NO in AFLOW crystal prototype A2B5_hP14_194_bc_fh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_123298735208_000 | computation | Reference Data From Materials Project: {formula:Np(SiOs)2,spaceGroup:I4/mmm,id:mp-9033} |
| RD_123301546116_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:R-3m,id:mp-772130} |
| RD_123311871067_000 | computation | Reference Data From Materials Project: {formula:K3P,spaceGroup:P6_3/mmc,id:mp-7897} |
| RD_123320032714_000 | computation | Reference Data From Materials Project: {formula:HfBe2,spaceGroup:P6/mmm,id:mp-2553} |
| RD_123337195033_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123349848624_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:C2/m,id:mp-763357} |
| RD_123351203432_000 | computation | Reference Data From Materials Project: {formula:NaH2ClO5,spaceGroup:C2/c,id:mp-540550} |
| RD_123354695064_000 | computation | Reference Data From Materials Project: {formula:MnRh,spaceGroup:Pm-3m,id:mp-417} |
| RD_123360572223_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pnma,id:mp-780839} |
| RD_123365062512_000 | computation | Reference Data From Materials Project: {formula:GaAsO4,spaceGroup:P3_121,id:mp-3996} |
| RD_123368957305_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123390482504_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31c,id:mp-567330} |
| RD_123390806179_000 | computation | Reference Data From Materials Project: {formula:TcOs3,spaceGroup:P6_3/mmc,id:mp-867212} |
| RD_123405121578_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123410961200_000 | computation | Reference Data From Materials Project: {formula:K2NaTlF6,spaceGroup:Fm-3m,id:mp-13798} |
| RD_123428017426_000 | computation | Reference Data From Materials Project: {formula:MoS2,spaceGroup:R-3m,id:mp-558544} |
| RD_123452112876_000 | computation | Reference Data From Materials Project: {formula:EuAgO2,spaceGroup:P6_3/mmc,id:mp-756690} |
| RD_123475421411_000 | computation | Br 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_123496572028_000 | computation | Reference Data From Materials Project: {formula:NbV3(PO4)6,spaceGroup:R3,id:mp-775224} |
| RD_123501966434_000 | computation | Reference Data From Materials Project: {formula:ZnH6(CO3)2,spaceGroup:P2_1/c,id:mp-24313} |
| RD_123510088069_000 | computation | Reference Data From Materials Project: {formula:TmAu,spaceGroup:Pm-3m,id:mp-447} |
| RD_123525938675_000 | computation | Reference Data From Materials Project: {formula:TeHO3,spaceGroup:Pc,id:mp-625913} |
| RD_123539200749_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sn,spaceGroup:Fm-3m,id:mp-20840} |
| RD_123548596689_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_240801763367_000 and ClusterEnergyAndForces_3atom_Si__TE_240801763367_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_123568341765_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_123601370587_000 | computation | Reference Data From Materials Project: {formula:Sc2NiOs,spaceGroup:Fm-3m,id:mp-862361} |
| RD_123644033628_000 | computation | Reference Data From Materials Project: {formula:Sn2BSe,spaceGroup:Fm-3m,id:mp-631557} |
| RD_123658772985_000 | computation | Reference Data From Materials Project: {formula:WS2,spaceGroup:R3m,id:mp-9813} |
| RD_123663133469_000 | computation | Reference Data From Materials Project: {formula:K2CuH4(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-696384} |
| RD_123670000885_000 | computation | Reference Data From Materials Project: {formula:LaInPt,spaceGroup:P-62m,id:mp-20451} |
| RD_123680764416_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnAs)2,spaceGroup:P-3m1,id:mp-7770} |
| RD_123689414231_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2OF7,spaceGroup:Cm,id:mp-764696} |
| RD_123691210963_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4/mcm,id:mp-557911} |
| RD_123697760951_000 | computation | Reference Data From Materials Project: {formula:Na2ThF6,spaceGroup:P321,id:mp-4829} |
| RD_123700347172_000 | computation | Reference Data From Materials Project: {formula:CeAlRh,spaceGroup:Pmnb,id:mp-3344} |
| RD_123704936522_000 | computation | Reference Data From Materials Project: {formula:Tm2In,spaceGroup:P6_3/mmc,id:mp-21486} |
| RD_123717521138_000 | computation | Reference Data From Materials Project: {formula:Pb3SO6,spaceGroup:Ccmm,id:mp-22577} |
| RD_123725513868_000 | computation | Reference Data From Materials Project: {formula:FeH4Br3N,spaceGroup:P6_3,id:mp-865922} |
| RD_123729077995_000 | computation | Reference Data From Materials Project: {formula:MnV3Sb2(PO4)6,spaceGroup:R3,id:mp-767358} |
| RD_123738341732_000 | computation | Reference Data From Materials Project: {formula:Sr2DyCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-22301} |
| RD_123750846222_000 | computation | Reference Data From Materials Project: {formula:Dy2Te,spaceGroup:Pmcn,id:mp-505682} |
| RD_123772484819_000 | computation | Reference Data From Materials Project: {formula:Ti3O5,spaceGroup:C2/m,id:mp-556480} |
| RD_123785256228_000 | computation | Reference Data From Materials Project: {formula:AgBrO4,spaceGroup:Pmnb,id:mp-755991} |
| RD_123787815722_000 | computation | Reference Data From Materials Project: {formula:Sr2Li3TaN4,spaceGroup:Pmnn,id:mp-541569} |
| RD_123792569552_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_123800497705_000 | computation | Reference Data From Materials Project: {formula:LiTaWO6,spaceGroup:Imma,id:mp-774242} |
| RD_123808414975_000 | computation | Reference Data From Materials Project: {formula:NaTl3(SO3)2,spaceGroup:P-3m1,id:mp-7853} |
| RD_123808884525_000 | computation | Reference Data From Materials Project: {formula:K3CrC3N3O4,spaceGroup:P2/c,id:mp-565411} |
| RD_123810468690_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-781695} |
| RD_123849608993_000 | computation | CMn in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123851984347_000 | computation | Reference Data From Materials Project: {formula:DyCuSb2,spaceGroup:P4/nmm,id:mp-20859} |
| RD_123878783761_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P2_1/c,id:mp-767450} |
| RD_123881575765_000 | computation | Reference Data From Materials Project: {formula:BaHgO2,spaceGroup:P6_322,id:mp-556118} |
| RD_123885655040_000 | computation | Reference Data From Materials Project: {formula:UIr,spaceGroup:P2_1/c,id:mp-2236} |
| RD_123911490809_000 | computation | Reference Data From Materials Project: {formula:SeS2(NCl)2,spaceGroup:P2_1/c,id:mp-561329} |
| RD_123916494785_000 | computation | Reference Data From Materials Project: {formula:LiMgAs,spaceGroup:F-43m,id:mp-12558} |
| RD_123918706281_000 | computation | Reference Data From Materials Project: {formula:CrP2H17N4O9,spaceGroup:P2_1/c,id:mp-735484} |
| RD_123922911858_000 | computation | Reference Data From Materials Project: {formula:SrS,spaceGroup:Fm-3m,id:mp-1087} |
| RD_123930456081_000 | computation | Reference Data From Materials Project: {formula:SrCrRh2,spaceGroup:Fm-3m,id:mp-631355} |
| RD_123932842725_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Pm,id:mp-763182} |
| RD_123934782914_000 | computation | Reference Data From Materials Project: {formula:Li2SbPd,spaceGroup:F-43m,id:mp-10180} |
| RD_123955934093_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_123956370601_000 | computation | Reference Data From Materials Project: {formula:K14Fe4O13,spaceGroup:P2_1/c,id:mp-555310} |
| RD_123958029896_000 | computation | Reference Data From Materials Project: {formula:CuAg3S2,spaceGroup:I4_1/a,id:mp-644883} |
| RD_123965770104_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P6/mmm,id:mp-22478} |
| RD_123973277781_000 | computation | Reference Data From Materials Project: {formula:ScSnRh2,spaceGroup:Fm-3m,id:mp-862623} |
| RD_124005806699_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768085} |
| RD_124019583117_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Cm,id:mp-755205} |
| RD_124025301016_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:Cc,id:mp-771905} |
| RD_124030855503_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778640} |
| RD_124031324511_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(PO4)3,spaceGroup:P-1,id:mp-773358} |
| RD_124048754945_000 | computation | Reference Data From Materials Project: {formula:Li5Tl2,spaceGroup:R-3m,id:mp-12283} |
| RD_124090108506_000 | computation | Reference Data From Materials Project: {formula:PrNiGe3,spaceGroup:Cmmm,id:mp-13073} |
| RD_124096608130_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd7Si11N23,spaceGroup:Cmmm,id:mp-567918} |
| RD_124123754026_000 | computation | Reference Data From Materials Project: {formula:Li9Cr3P8O29,spaceGroup:P-3c1,id:mp-504360} |
| RD_124127165286_000 | computation | Reference Data From Materials Project: {formula:NaTi5O10,spaceGroup:P-1,id:mp-760024} |
| RD_124137669713_000 | computation | Reference Data From Materials Project: {formula:AgAuO3,spaceGroup:Fd-3m,id:mp-776165} |
| RD_124147375387_000 | computation | Reference Data From Materials Project: {formula:Ba(LaI4)2,spaceGroup:C2/m,id:mp-754198} |
| RD_124176273157_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:Cmcm,id:mp-555599} |
| RD_124193593458_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Cc2m,id:mp-849587} |
| RD_124225003924_000 | computation | CdS 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_124227738581_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P2_1/c,id:mp-778534} |
| RD_124228492984_000 | computation | Reference Data From Materials Project: {formula:CoS2,spaceGroup:Pa3,id:mp-2070} |
| RD_124230475174_000 | computation | Reference Data From Materials Project: {formula:ErCuPb,spaceGroup:P6_3mc,id:mp-16751} |
| RD_124234468922_000 | computation | Reference Data From Materials Project: {formula:U(MnAl2)4,spaceGroup:I4/mmm,id:mp-20704} |
| RD_124277516839_000 | computation | Reference Data From Materials Project: {formula:VRu3C,spaceGroup:Pm-3m,id:mp-21862} |
| RD_124286768922_000 | computation | Reference Data From Materials Project: {formula:YbCu(MoO4)2,spaceGroup:Pcab,id:mp-699540} |
| RD_124296218022_000 | computation | Reference Data From Materials Project: {formula:Li8TiMn7(PO4)12,spaceGroup:P1,id:mp-776113} |
| RD_124296463458_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_124312585268_000 | computation | Reference Data From Materials Project: {formula:Ba6Li2Ti16O39,spaceGroup:C2/m,id:mp-775484} |
| RD_124313087761_000 | computation | Reference Data From Materials Project: {formula:NaMnCr(CN)6,spaceGroup:F-43m,id:mp-622496} |
| RD_124335644473_000 | computation | Reference Data From Materials Project: {formula:LiCu2P3(HO5)2,spaceGroup:P-1,id:mp-849424} |
| RD_124341814920_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6/mmm,id:mp-570454} |
| RD_124347515838_000 | computation | Reference Data From Materials Project: {formula:AgSbO3,spaceGroup:P1,id:mp-677054} |
| RD_124398945127_000 | computation | Reference Data From Materials Project: {formula:MgB2H6O7,spaceGroup:P4_2/n,id:mp-706910} |
| RD_124400278417_000 | computation | CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c (Cu15Si4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_124416922006_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2BO10,spaceGroup:Pcab,id:mp-558019} |
| RD_124425935384_000 | computation | Reference Data From Materials Project: {formula:Ba(Fe2O3)9,spaceGroup:P6_3/mmc,id:mp-582518} |
| RD_124429526138_000 | computation | Reference Data From Materials Project: {formula:Sm4I6O,spaceGroup:P6_3mc,id:mp-558423} |
| RD_124436536354_000 | computation | Reference Data From Materials Project: {formula:Li7RuO6,spaceGroup:P1,id:mp-37839} |
| RD_124446615301_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_124450715752_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:C2/m,id:mp-22942} |
| RD_124459346460_000 | computation | P in AFLOW crystal prototype A_oC8_64_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_124459882969_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:I4/mcm,id:mp-567308} |
| RD_124486521301_000 | computation | Reference Data From Materials Project: {formula:ErCoO3,spaceGroup:Pbnm,id:mp-638632} |
| RD_124505345333_000 | computation | Reference Data From Materials Project: {formula:MnFe2Si,spaceGroup:Fm-3m,id:mp-5529} |
| RD_124535875050_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P2_1,id:mp-18987} |
| RD_124537104422_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:Cm,id:mp-20134} |
| RD_124551771778_000 | computation | Reference Data From Materials Project: {formula:LiZn2Ni,spaceGroup:Fm-3m,id:mp-867252} |
| RD_124555288604_000 | computation | Reference Data From Materials Project: {formula:Ta2O,spaceGroup:I-43m,id:mp-27873} |
| RD_124562575646_000 | computation | Reference Data From Materials Project: {formula:YbK(WO4)2,spaceGroup:C2/c,id:mp-19637} |
| RD_124574688349_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2I9,spaceGroup:P6_3/mmc,id:mp-621938} |
| RD_124586154273_000 | computation | Reference Data From Materials Project: {formula:BeCu,spaceGroup:Pm-3m,id:mp-2323} |
| RD_124596069860_000 | computation | Reference Data From Materials Project: {formula:Li4NbCo3O8,spaceGroup:P1,id:mp-776283} |
| RD_124606867152_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780877} |
| RD_124641801436_000 | computation | Reference Data From Materials Project: {formula:CaNi5,spaceGroup:P6/mmm,id:mp-774} |
| RD_124673669972_000 | computation | Reference Data From Materials Project: {formula:NaVTeO5,spaceGroup:P2_1/c,id:mp-18897} |
| RD_124677885498_000 | computation | Reference Data From Materials Project: {formula:TbAs,spaceGroup:Fm-3m,id:mp-2640} |
| RD_124690481455_000 | computation | Reference Data From Materials Project: {formula:K6HgS4,spaceGroup:P6_3mc,id:mp-5114} |
| RD_124715243603_000 | computation | Reference Data From Materials Project: {formula:Li21Si5,spaceGroup:F-43m,id:mp-29720} |
| RD_124749452450_000 | computation | Reference Data From Materials Project: {formula:CsGaP3HO10,spaceGroup:Pca2_1,id:mp-703308} |
| RD_124760569142_000 | computation | Reference Data From Materials Project: {formula:MnP2H2O7,spaceGroup:C2/c,id:mp-865509} |
| RD_124764777984_000 | computation | Reference Data From Materials Project: {formula:Cs2PdSe8,spaceGroup:I4_1/acd,id:mp-31285} |
| RD_124767965316_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(HO2)2,spaceGroup:Pnma,id:mp-769763} |
| RD_124818319447_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_124818451448_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_124823918064_000 | computation | Reference Data From Materials Project: {formula:K2CuBr3,spaceGroup:Pmnb,id:mp-571440} |
| RD_124836165056_000 | computation | Reference Data From Materials Project: {formula:Be5Au,spaceGroup:F-43m,id:mp-1220} |
| RD_124840096628_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_589818058809_000 and ClusterEnergyAndForces_3atom_Si__TE_589818058809_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_124855630761_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si(PO6)2,spaceGroup:C2,id:mp-770404} |
| RD_124855974832_000 | computation | Reference Data From Materials Project: {formula:Mg2Mn3O8,spaceGroup:C2/m,id:mp-770063} |
| RD_124867703543_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:C2,id:mp-763631} |
| RD_124897774000_000 | computation | Reference Data From Materials Project: {formula:NaB(CN)4,spaceGroup:Fd-3m,id:mp-571433} |
| RD_124899161179_000 | computation | Reference Data From Materials Project: {formula:CaSn3,spaceGroup:Pm-3m,id:mp-11290} |
| RD_124901883946_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Fe,spaceGroup:P-62m,id:mp-11038} |
| RD_124903232450_000 | computation | Reference Data From Materials Project: {formula:La3B(CBr)2,spaceGroup:Pmcn,id:mp-569072} |
| RD_124912513734_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5(P3O11)2,spaceGroup:P2_1/c,id:mp-780109} |
| RD_124913321737_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_124913664564_000 | computation | Reference Data From Materials Project: {formula:LiTiPO4F,spaceGroup:P-1,id:mp-25420} |
| RD_124915034185_000 | computation | Reference Data From Materials Project: {formula:Sm2RuPd,spaceGroup:Fm-3m,id:mp-867128} |
| RD_124924720005_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:C2/m,id:mp-764222} |
| RD_124960715432_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_124967432480_000 | computation | Reference Data From Materials Project: {formula:BeAlH5,spaceGroup:C2/c,id:mp-23720} |
| RD_124978487443_000 | computation | Reference Data From Materials Project: {formula:Li2Sn5,spaceGroup:P4/mbm,id:mp-7924} |
| RD_124987445518_000 | computation | Reference Data From Materials Project: {formula:Y5Sn3,spaceGroup:P6_3/mcm,id:mp-567412} |
| RD_124996801118_000 | computation | Reference Data From Materials Project: {formula:KCuPSe3,spaceGroup:P2_1/c,id:mp-568611} |
| RD_125004267069_000 | computation | Reference Data From Materials Project: {formula:LiRe(OF2)2,spaceGroup:P-42_1m,id:mp-554108} |
| RD_125006717903_000 | computation | Reference Data From Materials Project: {formula:Ti7(WO5)6,spaceGroup:P3,id:mp-853224} |
| RD_125026259969_000 | computation | Reference Data From Materials Project: {formula:KFe3P8(H11O18)2,spaceGroup:C2/c,id:mp-735701} |
| RD_125032659678_000 | computation | Reference Data From Materials Project: {formula:CsCdBr3,spaceGroup:Pm-3m,id:mp-570231} |
| RD_125036898633_000 | computation | Reference Data From Materials Project: {formula:SmPt3,spaceGroup:Pm-3m,id:mp-30845} |
| RD_125051894417_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:P6_3/mmc,id:mp-866161} |
| RD_125060412363_000 | computation | Reference Data From Materials Project: {formula:Li3Co3(PO4)4,spaceGroup:P1,id:mp-540168} |
| RD_125061283832_000 | computation | Reference Data From Materials Project: {formula:Gd2B3C2,spaceGroup:Cmmm,id:mp-28702} |
| RD_125061481180_000 | computation | Reference Data From Materials Project: {formula:V2B(PO4)3,spaceGroup:P6_3/m,id:mp-578912} |
| RD_125073295044_000 | computation | Reference Data From Materials Project: {formula:LiV6O15,spaceGroup:P2_1/c,id:mp-776036} |
| RD_125088235760_000 | computation | Reference Data From Materials Project: {formula:Si2W,spaceGroup:P6_222,id:mp-8939} |
| RD_125122688877_000 | computation | ClRb 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_125124195786_000 | computation | Reference Data From Materials Project: {formula:Ca2B2O5,spaceGroup:P2_1/c,id:mp-3859} |
| RD_125128491758_000 | computation | Reference Data From Materials Project: {formula:EuYb2S4,spaceGroup:I-42d,id:mp-676878} |
| RD_125156990730_000 | computation | Reference Data From Materials Project: {formula:Ni5P4,spaceGroup:P6_3mc,id:mp-1920} |
| RD_125167554031_000 | computation | Reference Data From Materials Project: {formula:LiLa20Cu9O40,spaceGroup:P-1,id:mp-774722} |
| RD_125168202342_000 | computation | Reference Data From Materials Project: {formula:ScCuSn,spaceGroup:P6_3mc,id:mp-13203} |
| RD_125174304990_000 | computation | IRb 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_125214751077_000 | computation | Reference Data From Materials Project: {formula:DyIn3Cu2,spaceGroup:P6/mmm,id:mp-639756} |
| RD_125222268304_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_125226625542_000 | computation | Reference Data From Materials Project: {formula:Fe6Sn2(CO)23,spaceGroup:P-1,id:mp-653267} |
| RD_125226975012_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_125241841026_000 | computation | INa 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_125242843995_000 | computation | I in AFLOW crystal prototype A_tI2_139_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_125310053372_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_125329289369_000 | computation | Reference Data From Materials Project: {formula:YCo3B2,spaceGroup:P6/mmm,id:mp-5019} |
| RD_125332563011_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pcab,id:mp-1840} |
| RD_125336927171_000 | computation | Reference Data From Materials Project: {formula:Li2CrWO6,spaceGroup:R3,id:mp-774149} |
| RD_125342462285_000 | computation | Reference Data From Materials Project: {formula:CaY2O4,spaceGroup:Fd-3m,id:mp-753815} |
| RD_125350558416_000 | computation | Reference Data From Materials Project: {formula:Tb2H16S3O20,spaceGroup:C2/c,id:mp-542222} |
| RD_125362006177_000 | computation | Reference Data From Materials Project: {formula:Nb2CuO6,spaceGroup:Pnab,id:mp-4643} |
| RD_125366201726_000 | computation | Reference Data From Materials Project: {formula:RbLaS2,spaceGroup:R-3m,id:mp-9361} |
| RD_125383833468_000 | computation | Reference Data From Materials Project: {formula:K2MnF4,spaceGroup:I4/mmm,id:mp-558547} |
| RD_125406442361_000 | computation | Reference Data From Materials Project: {formula:Cs2Re2S5,spaceGroup:R-3c,id:mp-653954} |
| RD_125416428608_000 | computation | Reference Data From Materials Project: {formula:Tl3In2Se5,spaceGroup:C2me,id:mp-686102} |
| RD_125418919446_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-775537} |
| RD_125426791868_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Imcm,id:mp-753486} |
| RD_125432679207_000 | computation | Reference Data From Materials Project: {formula:Mn2InCo,spaceGroup:F-43m,id:mp-22276} |
| RD_125451640576_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)6,spaceGroup:P1,id:mp-757479} |
| RD_125464176839_000 | computation | Reference Data From Materials Project: {formula:LiAl(PO3)4,spaceGroup:Pbna,id:mp-559987} |
| RD_125464751544_000 | computation | Reference Data From Materials Project: {formula:BaAlSi,spaceGroup:P-6m2,id:mp-13149} |
| RD_125486441581_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Ccmm,id:mp-4673} |
| RD_125487123698_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:I4/mcm,id:mp-552454} |
| RD_125509056881_000 | computation | Reference Data From Materials Project: {formula:Sr3Hf2O7,spaceGroup:Ccce,id:mp-752691} |
| RD_125519452947_000 | computation | Reference Data From Materials Project: {formula:Ni3H12C10NO6,spaceGroup:P-3,id:mp-565911} |
| RD_125530157488_000 | computation | Reference Data From Materials Project: {formula:FeS4N4Cl3,spaceGroup:P2_1/c,id:mp-557331} |
| RD_125541617108_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-1,id:mp-760512} |
| RD_125605899616_000 | computation | Reference Data From Materials Project: {formula:Li(NiS)2,spaceGroup:P2_1/c,id:mp-769205} |
| RD_125614977208_000 | computation | Reference Data From Materials Project: {formula:Na3SiSbCO7,spaceGroup:P2_1/m,id:mp-772713} |
| RD_125629040745_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-863864} |
| RD_125668597292_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:P-3c1,id:mp-559451} |
| RD_125668703787_000 | computation | Reference Data From Materials Project: {formula:K5YCo2(NO2)12,spaceGroup:Pn3,id:mp-687247} |
| RD_125681403440_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:C2/m,id:mp-763989} |
| RD_125700888283_000 | computation | Reference Data From Materials Project: {formula:Gd3RuO7,spaceGroup:Pc2_1n,id:mp-683963} |
| RD_125702743294_000 | computation | Reference Data From Materials Project: {formula:Li2TmIn,spaceGroup:Fm-3m,id:mp-865860} |
| RD_125706612408_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:C2,id:mp-865135} |
| RD_125728983913_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti(SiO4)2,spaceGroup:P4bm,id:mp-6081} |
| RD_125734212061_000 | computation | Reference Data From Materials Project: {formula:VSnRh2,spaceGroup:Fm-3m,id:mp-570826} |
| RD_125742218672_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:Pm-3m,id:mp-8402} |
| RD_125748485454_000 | computation | Reference Data From Materials Project: {formula:Nd2CdIn,spaceGroup:Fm-3m,id:mp-866067} |
| RD_125755846034_000 | computation | Reference Data From Materials Project: {formula:LiLaNb2O7,spaceGroup:I-4m2,id:mp-867708} |
| RD_125756212033_000 | computation | Reference Data From Materials Project: {formula:Lu2RuIr,spaceGroup:Fm-3m,id:mp-865321} |
| RD_125756556584_000 | computation | Reference Data From Materials Project: {formula:Na5Y(WO4)4,spaceGroup:I4_1/a,id:mp-18944} |
| RD_125776551372_000 | computation | Reference Data From Materials Project: {formula:Li2V3SbO8,spaceGroup:R-3m,id:mp-772006} |
| RD_125795332824_000 | computation | Reference Data From Materials Project: {formula:NbGe2,spaceGroup:P6_222,id:mp-363} |
| RD_125801552675_000 | computation | Reference Data From Materials Project: {formula:H8C3S2,spaceGroup:P2_1/c,id:mp-555848} |
| RD_125822127734_000 | computation | Reference Data From Materials Project: {formula:BiSbO4,spaceGroup:C2/c,id:mp-23018} |
| RD_125839051944_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_125844695939_000 | computation | Reference Data From Materials Project: {formula:La4MnSe6O,spaceGroup:P6_3mc,id:mp-19651} |
| RD_125847167162_000 | computation | Reference Data From Materials Project: {formula:Mn3H2Se3O10,spaceGroup:P-1,id:mp-25764} |
| RD_125905832671_000 | computation | Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847} |
| RD_125916788254_000 | computation | Reference Data From Materials Project: {formula:Be2CdP,spaceGroup:Fm-3m,id:mp-631489} |
| RD_125928926603_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Pm-3m,id:mp-23299} |
| RD_125955991505_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_971145099945_000 and ClusterEnergyAndForces_6atom_Si__TE_971145099945_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_125970418390_000 | computation | Reference Data From Materials Project: {formula:SmCo(BO2)5,spaceGroup:P2_1/c,id:mp-19489} |
| RD_125974028447_000 | computation | Reference Data From Materials Project: {formula:LiLa2Os,spaceGroup:Fm-3m,id:mp-867813} |
| RD_126010309731_000 | computation | Reference Data From Materials Project: {formula:Tb2S3,spaceGroup:Pmcn,id:mp-9323} |
| RD_126017854629_000 | computation | Reference Data From Materials Project: {formula:Nd2Zn15Ge2,spaceGroup:R-3m,id:mp-542178} |
| RD_126043886734_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P6_3,id:mp-766374} |
| RD_126074103053_000 | computation | Reference Data From Materials Project: {formula:Nd2In,spaceGroup:P6_3/mmc,id:mp-21295} |
| RD_126100118992_000 | computation | Reference Data From Materials Project: {formula:Nd(PdO2)2,spaceGroup:I4_1/a,id:mp-15051} |
| RD_126108863205_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2C4SO16,spaceGroup:Fddd,id:mp-779240} |
| RD_126111001820_000 | computation | Reference Data From Materials Project: {formula:RbLiS,spaceGroup:P4/nmm,id:mp-8751} |
| RD_126112123637_000 | computation | Reference Data From Materials Project: {formula:Fe(RhS2)2,spaceGroup:Fd-3m,id:mp-10754} |
| RD_126131640519_000 | computation | Reference Data From Materials Project: {formula:LuSnRh2,spaceGroup:Fm-3m,id:mp-865378} |
| RD_126133430641_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO,spaceGroup:Pcmn,id:mp-554568} |
| RD_126144591508_000 | computation | Reference Data From Materials Project: {formula:Rb2UO4,spaceGroup:I4/mmm,id:mp-7726} |
| RD_126160115587_000 | computation | Reference Data From Materials Project: {formula:BaVS3,spaceGroup:Cm,id:mp-542818} |
| RD_126198090940_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-850184} |
| RD_126208199365_000 | computation | Reference Data From Materials Project: {formula:Mn2CoO6,spaceGroup:C2/m,id:mp-761501} |
| RD_126241439818_000 | computation | Reference Data From Materials Project: {formula:KNOF2,spaceGroup:Pmnb,id:mp-647102} |
| RD_126248671228_000 | computation | Reference Data From Materials Project: {formula:FeSi,spaceGroup:P2_13,id:mp-871} |
| RD_126261370925_000 | computation | Reference Data From Materials Project: {formula:Li3MnV3O8,spaceGroup:Cm,id:mp-868354} |
| RD_126277867419_000 | computation | Reference Data From Materials Project: {formula:YCd3,spaceGroup:Ccmm,id:mp-2349} |
| RD_126279147395_000 | computation | Reference Data From Materials Project: {formula:TiNi(PO4)2,spaceGroup:P2_1/m,id:mp-774140} |
| RD_126279385223_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3O10,spaceGroup:P-1,id:mp-763418} |
| RD_126293703248_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/m,id:mp-763204} |
| RD_126309916266_000 | computation | Reference Data From Materials Project: {formula:Sr2TaGaO6,spaceGroup:I4/m,id:mp-12427} |
| RD_126313128322_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Ti2F12,spaceGroup:Ia-3d,id:mp-14457} |
| RD_126328960907_000 | computation | Reference Data From Materials Project: {formula:Fe2NiO4,spaceGroup:Imma,id:mp-35596} |
| RD_126331208206_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P31c,id:mp-766772} |
| RD_126332732861_000 | computation | Reference Data From Materials Project: {formula:PmCaHg2,spaceGroup:Fm-3m,id:mp-862883} |
| RD_126396247106_000 | computation | Reference Data From Materials Project: {formula:Li4H4Rh,spaceGroup:I4/m,id:mp-27797} |
| RD_126399053267_000 | computation | Reference Data From Materials Project: {formula:NiBi3,spaceGroup:Pmnb,id:mp-23179} |
| RD_126400712164_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_126418176253_000 | computation | Reference Data From Materials Project: {formula:KBi2F7,spaceGroup:P1,id:mp-675634} |
| RD_126429996338_000 | computation | Reference Data From Materials Project: {formula:Fe4N,spaceGroup:Pm-3m,id:mp-535} |
| RD_126432430524_000 | computation | Reference Data From Materials Project: {formula:KHfH2OF5,spaceGroup:P2_1/c,id:mp-541298} |
| RD_126436190893_000 | computation | Reference Data From Materials Project: {formula:HoAlAg2,spaceGroup:Fm-3m,id:mp-861934} |
| RD_126454141639_000 | computation | Reference Data From Materials Project: {formula:Tm8S11,spaceGroup:Cmcm,id:mp-18680} |
| RD_126462899126_000 | computation | Reference Data From Materials Project: {formula:Zr3(SiCu2)2,spaceGroup:P-62m,id:mp-7930} |
| RD_126476621215_000 | computation | Reference Data From Materials Project: {formula:TiAs2,spaceGroup:Pmnn,id:mp-604647} |
| RD_126489491544_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_12_12_1,id:mp-762648} |
| RD_126492413187_000 | computation | Reference Data From Materials Project: {formula:Ba2CoSi2O7,spaceGroup:P-42_1m,id:mp-542209} |
| RD_126493956750_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5(CoO6)2,spaceGroup:P2_1,id:mp-775227} |
| RD_126494257009_000 | computation | Reference Data From Materials Project: {formula:Ti(SO4)2,spaceGroup:Pbca,id:mp-780570} |
| RD_126501449232_000 | computation | Reference Data From Materials Project: {formula:SrCrF6,spaceGroup:R-3m,id:mp-554332} |
| RD_126507274221_000 | computation | Reference Data From Materials Project: {formula:LiH5S(NO2)2,spaceGroup:P2_1cn,id:mp-504426} |
| RD_126510661881_000 | computation | Reference Data From Materials Project: {formula:Yb3Si5,spaceGroup:P-62m,id:mp-349} |
| RD_126523396576_000 | computation | Reference Data From Materials Project: {formula:HoRh,spaceGroup:Pm-3m,id:mp-2163} |
| RD_126524001400_000 | computation | Reference Data From Materials Project: {formula:TmZn2,spaceGroup:Imma,id:mp-569406} |
| RD_126527975799_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)3,spaceGroup:P-1,id:mp-31564} |
| RD_126540524797_000 | computation | Reference Data From Materials Project: {formula:EuBaFe2O5,spaceGroup:P4mm,id:mp-639347} |
| RD_126560816555_000 | computation | Reference Data From Materials Project: {formula:Li7V2P7O24,spaceGroup:P2/c,id:mp-763477} |
| RD_126571499343_000 | computation | Reference Data From Materials Project: {formula:KBS2,spaceGroup:R-3c,id:mp-15012} |
| RD_126575911473_000 | computation | Reference Data From Materials Project: {formula:YBPt2,spaceGroup:P6_222,id:mp-5971} |
| RD_126601237539_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764119} |
| RD_126639602563_000 | computation | Reference Data From Materials Project: {formula:Li2MnSO4F3,spaceGroup:Pnca,id:mp-770642} |
| RD_126703826129_000 | computation | Reference Data From Materials Project: {formula:Ca2MnSbO6,spaceGroup:P2_1/m,id:mp-566636} |
| RD_126729214720_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_126756462783_000 | computation | Reference Data From Materials Project: {formula:Cr5S8,spaceGroup:P-1,id:mp-684674} |
| RD_126760061823_000 | computation | Reference Data From Materials Project: {formula:Zr2Cl5,spaceGroup:Ia-3d,id:mp-648774} |
| RD_126762862525_000 | computation | Reference Data From Materials Project: {formula:Ni3S2,spaceGroup:Cmcm,id:mp-850086} |
| RD_126777076905_000 | computation | Reference Data From Materials Project: {formula:LiMo2PO8,spaceGroup:P2_12_12_1,id:mp-32123} |
| RD_126792211148_000 | computation | Reference Data From Materials Project: {formula:Li3AlH6,spaceGroup:R-3,id:mp-31096} |
| RD_126814214617_000 | computation | Reference Data From Materials Project: {formula:Nb2GeTe4,spaceGroup:P2_1/c,id:mp-29073} |
| RD_126855007142_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P-1,id:mp-690014} |
| RD_126857331616_000 | computation | Reference Data From Materials Project: {formula:AgAu3,spaceGroup:Pm-3m,id:mp-867303} |
| RD_126865214254_000 | computation | Reference Data From Materials Project: {formula:K9Li3I2O13,spaceGroup:P-62c,id:mp-556215} |
| RD_126865683293_000 | computation | Reference Data From Materials Project: {formula:Bi10(Pb2O7)3,spaceGroup:P-1,id:mp-758225} |
| RD_126884304878_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P1,id:mp-625272} |
| RD_126910333857_000 | computation | Reference Data From Materials Project: {formula:KSmGeSe4,spaceGroup:P2_1,id:mp-11634} |
| RD_126943290858_000 | computation | Reference Data From Materials Project: {formula:Sr2CdSn,spaceGroup:Fm-3m,id:mp-867149} |
| RD_126967185363_000 | computation | Reference Data From Materials Project: {formula:Cs2Cd3Te4,spaceGroup:Icma,id:mp-567386} |
| RD_127009119154_000 | computation | Reference Data From Materials Project: {formula:ReOs3,spaceGroup:P6_3/mmc,id:mp-867141} |
| RD_127010654091_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_1,id:mp-705365} |
| RD_127033263466_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu3(AsO4)4,spaceGroup:P2_1/c,id:mp-555937} |
| RD_127038892937_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_127048158991_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-849984} |
| RD_127068464744_000 | computation | Reference Data From Materials Project: {formula:CeAl5Ni2,spaceGroup:Immm,id:mp-4817} |
| RD_127090175499_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:I4/m,id:mp-19182} |
| RD_127118941437_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P-1,id:mp-672315} |
| RD_127125396663_000 | computation | Reference Data From Materials Project: {formula:Cs2KMnF6,spaceGroup:Fm-3m,id:mp-561461} |
| RD_127138957141_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:C2,id:mp-626843} |
| RD_127140736543_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-778548} |
| RD_127159858726_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570559} |
| RD_127178680986_000 | computation | Reference Data From Materials Project: {formula:KNa2Si12(BO10)3,spaceGroup:P6/mcc,id:mp-15541} |
| RD_127207385684_000 | computation | Reference Data From Materials Project: {formula:Li3Gd(BO3)2,spaceGroup:P2_1/c,id:mp-559706} |
| RD_127209012368_000 | computation | Reference Data From Materials Project: {formula:NaHCO3,spaceGroup:P2_1/c,id:mp-696396} |
| RD_127210234828_000 | computation | Reference Data From Materials Project: {formula:CsTiCuOF5,spaceGroup:Imma,id:mp-677489} |
| RD_127216955712_000 | computation | Reference Data From Materials Project: {formula:MgH16C4S4N2(O4F3)4,spaceGroup:P2_1/c,id:mp-606304} |
| RD_127232371846_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:Pnma,id:mp-779533} |
| RD_127239753942_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P6_3mc,id:mp-771181} |
| RD_127242813571_000 | computation | Reference Data From Materials Project: {formula:Li2ZnBr4,spaceGroup:Pcmn,id:mp-28829} |
| RD_127244647338_000 | computation | Reference Data From Materials Project: {formula:Lu2Co3Si5,spaceGroup:C2/c,id:mp-15826} |
| RD_127275295310_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTeO6,spaceGroup:Fm-3m,id:mp-550685} |
| RD_127288506471_000 | computation | Reference Data From Materials Project: {formula:HfSiPd,spaceGroup:Pmnb,id:mp-10457} |
| RD_127301254463_000 | computation | Reference Data From Materials Project: {formula:Sn2Bi2O7,spaceGroup:Fd-3m,id:mp-23372} |
| RD_127306389836_000 | computation | Reference Data From Materials Project: {formula:Dy2Co17,spaceGroup:P6_3/mmc,id:mp-569638} |
| RD_127330625673_000 | computation | Reference Data From Materials Project: {formula:Li2PWO4F,spaceGroup:P1,id:mp-25728} |
| RD_127333718599_000 | computation | Reference Data From Materials Project: {formula:Li9FeCo12(PO4)12,spaceGroup:P-1,id:mp-744651} |
| RD_127342099138_000 | computation | Reference Data From Materials Project: {formula:Tm6ReO12,spaceGroup:R-3,id:mp-10342} |
| RD_127354973286_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:F-43m,id:mp-22895} |
| RD_127368048862_000 | computation | AlMg in AFLOW crystal prototype A2B_tI24_141_2e_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_GGA'], 'ldau_type': 0} |
| RD_127371392411_000 | computation | Reference Data From Materials Project: {formula:AsS2N2OF9,spaceGroup:P1,id:mp-695196} |
| RD_127380213852_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763592} |
| RD_127390908119_000 | computation | Reference Data From Materials Project: {formula:NaSr4(BN2)3,spaceGroup:Im-3m,id:mp-10811} |
| RD_127421621452_000 | computation | Reference Data From Materials Project: {formula:V2Bi24O41,spaceGroup:P222,id:mp-766869} |
| RD_127427907675_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_127440085096_000 | computation | Reference Data From Materials Project: {formula:Tb2Si3Rh,spaceGroup:P6_3/mmc,id:mp-17036} |
| RD_127444169993_000 | computation | Reference Data From Materials Project: {formula:Be2CuRu,spaceGroup:Fm-3m,id:mp-865147} |
| RD_127459239911_000 | computation | Reference Data From Materials Project: {formula:Sr2CrClO4,spaceGroup:Pbcm,id:mp-693892} |
| RD_127491593529_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_181_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_127503553649_000 | computation | Reference Data From Materials Project: {formula:PmGeAu2,spaceGroup:Fm-3m,id:mp-862909} |
| RD_127510088256_000 | computation | Reference Data From Materials Project: {formula:Eu2Ru2O7,spaceGroup:Fd-3m,id:mp-637431} |
| RD_127513074648_000 | computation | Reference Data From Materials Project: {formula:TmTl,spaceGroup:Pm-3m,id:mp-515} |
| RD_127520730013_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-780470} |
| RD_127520876039_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_127521513189_000 | computation | Reference Data From Materials Project: {formula:NbBO4,spaceGroup:I4_1/amd,id:mp-8615} |
| RD_127524121723_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_322895000373_000 and ClusterEnergyAndForces_5atom_Si__TE_322895000373_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_127531818712_000 | computation | Reference Data From Materials Project: {formula:Li4(NiO2)5,spaceGroup:P-1,id:mp-763806} |
| RD_127544100528_000 | computation | Reference Data From Materials Project: {formula:Eu(CdSb)2,spaceGroup:P-3m1,id:mp-19774} |
| RD_127561128678_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:Fd-3m,id:mp-25015} |
| RD_127568054677_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5SnO12,spaceGroup:C2/m,id:mp-769822} |
| RD_127583870114_000 | computation | Reference Data From Materials Project: {formula:K3Cu2P4HO14,spaceGroup:P-1,id:mp-695887} |
| RD_127589578217_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb5P2O19,spaceGroup:R-3c,id:mp-667344} |
| RD_127605198337_000 | computation | Reference Data From Materials Project: {formula:CsSmCdSe3,spaceGroup:Cmcm,id:mp-510062} |
| RD_127623440105_000 | computation | Reference Data From Materials Project: {formula:ZrVSi,spaceGroup:P4/nmm,id:mp-5541} |
| RD_127624931977_000 | computation | Reference Data From Materials Project: {formula:Fe3Sb(PO4)6,spaceGroup:R3,id:mp-775128} |
| RD_127629593706_000 | computation | Reference Data From Materials Project: {formula:MnRePt,spaceGroup:F-43m,id:mp-631353} |
| RD_127635992548_000 | computation | Reference Data From Materials Project: {formula:YCo5P3,spaceGroup:Pmcn,id:mp-505011} |
| RD_127638244098_000 | computation | Reference Data From Materials Project: {formula:U2Ge4Mo3,spaceGroup:P2_1/c,id:mp-541491} |
| RD_127644828251_000 | computation | Reference Data From Materials Project: {formula:BeCuBr,spaceGroup:F-43m,id:mp-631505} |
| RD_127646226526_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_127674183911_000 | computation | Reference Data From Materials Project: {formula:ZrSnRh2,spaceGroup:Fm-3m,id:mp-864947} |
| RD_127677645145_000 | computation | Reference Data From Materials Project: {formula:Ca5Nb5O17,spaceGroup:P2_1/c,id:mp-555924} |
| RD_127678940310_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr3O8,spaceGroup:P-1,id:mp-780807} |
| RD_127726118411_000 | computation | Reference Data From Materials Project: {formula:Mn5(OF3)2,spaceGroup:Cm,id:mp-868611} |
| RD_127730979702_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_1,id:mp-766670} |
| RD_127731349667_000 | computation | Reference Data From Materials Project: {formula:La(NO2)3,spaceGroup:R3m,id:mp-30925} |
| RD_127733882439_000 | computation | Reference Data From Materials Project: {formula:YGa2,spaceGroup:P6/mmm,id:mp-1914} |
| RD_127744801206_000 | computation | Zn 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': 2} |
| RD_127751663733_000 | computation | Reference Data From Materials Project: {formula:NdMgHg2,spaceGroup:Fm-3m,id:mp-864924} |
| RD_127770164926_000 | computation | AuPd 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_127778131430_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(WO4)3,spaceGroup:P1,id:mp-777225} |
| RD_127795674403_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-769999} |
| RD_127795877192_000 | computation | Reference Data From Materials Project: {formula:Ta3SiNi2,spaceGroup:Fd-3m,id:mp-505600} |
| RD_127799141451_000 | computation | Reference Data From Materials Project: {formula:TiMn2W,spaceGroup:Fm-3m,id:mp-865656} |
| RD_127801361952_000 | computation | Reference Data From Materials Project: {formula:Na2Si4NiO10,spaceGroup:P-1,id:mp-541571} |
| RD_127831882008_000 | computation | Reference Data From Materials Project: {formula:Li3(RuO3)2,spaceGroup:C2/c,id:mp-675354} |
| RD_127832202420_000 | computation | F in AFLOW crystal prototype A_mC8_12_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_127835899766_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773690} |
| RD_127836320156_000 | computation | Reference Data From Materials Project: {formula:CaV4(AgO6)2,spaceGroup:P4/nbm,id:mp-25168} |
| RD_127840927850_000 | computation | Reference Data From Materials Project: {formula:PmHgAu2,spaceGroup:Fm-3m,id:mp-862912} |
| RD_127877492303_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_127924771485_000 | computation | Reference Data From Materials Project: {formula:Na2S,spaceGroup:P6_3/mmc,id:mp-8374} |
| RD_127938054491_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4CrO8,spaceGroup:C2/m,id:mp-771116} |
| RD_127973435094_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_127988882174_000 | computation | Reference Data From Materials Project: {formula:Ba(ZnSb)2,spaceGroup:Pmnb,id:mp-14207} |
| RD_128004819639_000 | computation | Reference Data From Materials Project: {formula:CrPbO4,spaceGroup:Pmcn,id:mp-542031} |
| RD_128042994410_000 | computation | Reference Data From Materials Project: {formula:TlV2AgO6,spaceGroup:C2/c,id:mp-18853} |
| RD_128065026598_000 | computation | Reference Data From Materials Project: {formula:GeWO4,spaceGroup:P2_13,id:mp-770643} |
| RD_128067158765_000 | computation | Reference Data From Materials Project: {formula:Eu(Al10V)2,spaceGroup:Fd-3m,id:mp-567527} |
| RD_128068246858_000 | computation | Reference Data From Materials Project: {formula:K3Na(SeO4)2,spaceGroup:P-3m1,id:mp-8696} |
| RD_128072138470_000 | computation | Reference Data From Materials Project: {formula:SrHg2,spaceGroup:P6/mmm,id:mp-11472} |
| RD_128074276467_000 | computation | Reference Data From Materials Project: {formula:Ba(GeAs)2,spaceGroup:P4_2mc,id:mp-27810} |
| RD_128075003200_000 | computation | Reference Data From Materials Project: {formula:PbF2,spaceGroup:C2ce,id:mp-685150} |
| RD_128086023315_000 | computation | Reference Data From Materials Project: {formula:PrGaO3,spaceGroup:Pm-3m,id:mp-9833} |
| RD_128087800455_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_128090769269_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P1,id:mp-627119} |
| RD_128098371498_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_734283857388_000 and ClusterEnergyAndForces_3atom_Si__TE_734283857388_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_128116926182_000 | computation | Reference Data From Materials Project: {formula:AgNO3,spaceGroup:P2_12_12_1,id:mp-669466} |
| RD_128118401345_000 | computation | Reference Data From Materials Project: {formula:Cd2Si(P2O7)2,spaceGroup:C2/c,id:mp-757428} |
| RD_128118458500_000 | computation | Reference Data From Materials Project: {formula:Mg4Mn9O13,spaceGroup:R3m,id:mp-767782} |
| RD_128123240606_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:Pbca,id:mp-776691} |
| RD_128130917589_000 | computation | Reference Data From Materials Project: {formula:Ti3MnFe2(PO4)6,spaceGroup:R3,id:mp-776906} |
| RD_128148214540_000 | computation | Reference Data From Materials Project: {formula:SrHClO,spaceGroup:P6_3mc,id:mp-24066} |
| RD_128160941565_000 | computation | Reference Data From Materials Project: {formula:Nd(SiNi)2,spaceGroup:I4/mmm,id:mp-4007} |
| RD_128178341968_000 | computation | Reference Data From Materials Project: {formula:Li3CoNi3O8,spaceGroup:R-3m,id:mp-765439} |
| RD_128202718388_000 | computation | Reference Data From Materials Project: {formula:ReBiO4,spaceGroup:Ccmm,id:mp-27360} |
| RD_128209725561_000 | computation | Reference Data From Materials Project: {formula:Ca(MgBi)2,spaceGroup:P-3m1,id:mp-29208} |
| RD_128216550424_000 | computation | Reference Data From Materials Project: {formula:ZnGaNO,spaceGroup:P1,id:mp-560887} |
| RD_128253622628_000 | computation | Reference Data From Materials Project: {formula:Ba2NdNbO6,spaceGroup:Fm-3m,id:mp-12637} |
| RD_128266251893_000 | computation | FeO 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_128274049373_000 | computation | Reference Data From Materials Project: {formula:K2VO2F3,spaceGroup:Pmnb,id:mp-18832} |
| RD_128274294479_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Ccmm,id:mp-601195} |
| RD_128288420036_000 | computation | Reference Data From Materials Project: {formula:Li4CrNi3(PO4)4,spaceGroup:Pm,id:mp-767198} |
| RD_128298054661_000 | computation | Reference Data From Materials Project: {formula:Fe3(P3O10)2,spaceGroup:C222_1,id:mp-31877} |
| RD_128303412053_000 | computation | Reference Data From Materials Project: {formula:NiH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600519} |
| RD_128306174961_000 | computation | Reference Data From Materials Project: {formula:Rb2In3F11,spaceGroup:P2_1/m,id:mp-554576} |
| RD_128313970379_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:P6_3/mmc,id:mp-569526} |
| RD_128342813690_000 | computation | Reference Data From Materials Project: {formula:NiSn(PO4)2,spaceGroup:P2_1/m,id:mp-763591} |
| RD_128355555437_000 | computation | Reference Data From Materials Project: {formula:Ba7Ir6O19,spaceGroup:C2/m,id:mp-28867} |
| RD_128362737484_000 | computation | Reference Data From Materials Project: {formula:InH11S2O13,spaceGroup:P2_1/c,id:mp-774456} |
| RD_128370212498_000 | computation | Reference Data From Materials Project: {formula:Sm3Al5O12,spaceGroup:Ia-3d,id:mp-780370} |
| RD_128413225205_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_128414853200_000 | computation | Reference Data From Materials Project: {formula:Li2O,spaceGroup:Pnma,id:mp-755894} |
| RD_128417775767_000 | computation | Reference Data From Materials Project: {formula:Si(PbS2)2,spaceGroup:P2_1/c,id:mp-504564} |
| RD_128418943834_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P1,id:mp-771369} |
| RD_128438139125_000 | computation | Reference Data From Materials Project: {formula:KYSn,spaceGroup:F-43m,id:mp-962072} |
| RD_128445608526_000 | computation | Reference Data From Materials Project: {formula:RbScAs2O7,spaceGroup:P2_1/c,id:mp-554223} |
| RD_128458698141_000 | computation | Reference Data From Materials Project: {formula:KNiAs3F18,spaceGroup:Pbnm,id:mp-566733} |
| RD_128462122495_000 | computation | Reference Data From Materials Project: {formula:Na5NiHO4,spaceGroup:Pnma,id:mp-763808} |
| RD_128471238070_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_128477011282_000 | computation | Reference Data From Materials Project: {formula:LiAl2H6ClO6,spaceGroup:P6_3/mcm,id:mp-643655} |
| RD_128505515838_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_128516771408_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-850098} |
| RD_128517655122_000 | computation | Reference Data From Materials Project: {formula:Na5GeAs3,spaceGroup:P2_1/c,id:mp-16861} |
| RD_128525078065_000 | computation | Reference Data From Materials Project: {formula:PmCu2Sn,spaceGroup:Fm-3m,id:mp-862900} |
| RD_128546626280_000 | computation | Reference Data From Materials Project: {formula:TlPd2Se3,spaceGroup:P-3m1,id:mp-7038} |
| RD_128553042833_000 | computation | Reference Data From Materials Project: {formula:ZrTlCuS3,spaceGroup:Cmcm,id:mp-7049} |
| RD_128565127450_000 | computation | Reference Data From Materials Project: {formula:Tb2AlGe3,spaceGroup:Pmnb,id:mp-571381} |
| RD_128568311874_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-777658} |
| RD_128570490353_000 | computation | Reference Data From Materials Project: {formula:YbH7C3O8,spaceGroup:P-1,id:mp-555985} |
| RD_128580720193_000 | computation | Reference Data From Materials Project: {formula:CuHgSBr,spaceGroup:Pmcb,id:mp-554879} |
| RD_128590355319_000 | computation | Reference Data From Materials Project: {formula:AuXe2F17,spaceGroup:Pmnb,id:mp-644828} |
| RD_128605480437_000 | computation | Reference Data From Materials Project: {formula:Li8VO6,spaceGroup:P-1,id:mp-773356} |
| RD_128626099722_000 | computation | Reference Data From Materials Project: {formula:Sr10P6ClO24F,spaceGroup:P2_1,id:mp-705932} |
| RD_128627547604_000 | computation | NU 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_128670289201_000 | computation | Reference Data From Materials Project: {formula:K2SnP2O7,spaceGroup:P2_1/c,id:mp-554825} |
| RD_128681401042_000 | computation | Reference Data From Materials Project: {formula:Sr4Ru2O9,spaceGroup:P321,id:mp-36836} |
| RD_128685072620_000 | computation | Reference Data From Materials Project: {formula:Ti2MoPt,spaceGroup:Fm-3m,id:mp-865803} |
| RD_128687618514_000 | computation | Reference Data From Materials Project: {formula:Cs2Np(SO5)2,spaceGroup:P2_1/c,id:mp-573103} |
| RD_128694480696_000 | computation | Reference Data From Materials Project: {formula:NaH8SeNO6,spaceGroup:P2_12_12_1,id:mp-707532} |
| RD_128701207963_000 | computation | Reference Data From Materials Project: {formula:Tm(SiRu)2,spaceGroup:I4/mmm,id:mp-568371} |
| RD_128716197702_000 | computation | FeO 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_128720845017_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)5,spaceGroup:P2_1/m,id:mp-705356} |
| RD_128728286341_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tc, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8638) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_128732751050_000 | computation | Reference Data From Materials Project: {formula:Li7Mn7P6(O8F)3,spaceGroup:P6_3,id:mp-763896} |
| RD_128738319733_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_128765065512_000 | computation | Reference Data From Materials Project: {formula:Mg2PHO5,spaceGroup:P31m,id:mp-707398} |
| RD_128776247789_000 | computation | Sr 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_128781055649_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:C2/c,id:mp-780591} |
| RD_128783475228_000 | computation | Reference Data From Materials Project: {formula:IrPb,spaceGroup:P6_3/mmc,id:mp-510198} |
| RD_128792645068_000 | computation | Reference Data From Materials Project: {formula:Sr2FeO4,spaceGroup:I4/mmm,id:mp-19102} |
| RD_128806316831_000 | computation | Reference Data From Materials Project: {formula:US2,spaceGroup:P-62m,id:mp-2849} |
| RD_128831056697_000 | computation | Reference Data From Materials Project: {formula:Eu2Ga3Ir,spaceGroup:P6_3/mmc,id:mp-609413} |
| RD_128866537191_000 | computation | Reference Data From Materials Project: {formula:LiMn5(CuO6)2,spaceGroup:C2,id:mp-767348} |
| RD_128871496216_000 | computation | Reference Data From Materials Project: {formula:Ce3CuGeSe7,spaceGroup:P6_3,id:mp-570564} |
| RD_128897051890_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:Pmn2_1,id:mp-756451} |
| RD_128936359316_000 | computation | Reference Data From Materials Project: {formula:Lu2GaTc,spaceGroup:Fm-3m,id:mp-865593} |
| RD_128939664010_000 | computation | Reference Data From Materials Project: {formula:TaTcPb2,spaceGroup:F-43m,id:mp-632176} |
| RD_128940256468_000 | computation | Reference Data From Materials Project: {formula:Cs3BS3,spaceGroup:P2_1/c,id:mp-30222} |
| RD_128942231930_000 | computation | Reference Data From Materials Project: {formula:Fe4(PO4)3,spaceGroup:Pnma,id:mp-704185} |
| RD_128956545336_000 | computation | Reference Data From Materials Project: {formula:LiSc2Os,spaceGroup:Fm-3m,id:mp-862887} |
| RD_128961983503_000 | computation | Reference Data From Materials Project: {formula:NdRhC2,spaceGroup:C2mm,id:mp-8540} |
| RD_129005965136_000 | computation | Reference Data From Materials Project: {formula:NiH24C2S2(N3O7)2,spaceGroup:P2_1/c,id:mp-744811} |
| RD_129042693042_000 | computation | Reference Data From Materials Project: {formula:NiH14SO11,spaceGroup:P2_12_12_1,id:mp-25786} |
| RD_129052088457_000 | computation | Reference Data From Materials Project: {formula:MnNbSi,spaceGroup:P-62m,id:mp-7829} |
| RD_129056706725_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe4O9,spaceGroup:Cc,id:mp-766757} |
| RD_129087938913_000 | computation | Reference Data From Materials Project: {formula:Rh17S15,spaceGroup:Pm-3m,id:mp-21991} |
| RD_129110214925_000 | computation | Reference Data From Materials Project: {formula:Mn2HO4,spaceGroup:P2_1ma,id:mp-625414} |
| RD_129112328613_000 | computation | Reference Data From Materials Project: {formula:Nd14Cl32O,spaceGroup:R-3,id:mp-669495} |
| RD_129119847297_000 | computation | Reference Data From Materials Project: {formula:Lu2Te5O13,spaceGroup:P-1,id:mp-557829} |
| RD_129130422142_000 | computation | Reference Data From Materials Project: {formula:Bi3ClO4,spaceGroup:C2/c,id:mp-29558} |
| RD_129132191610_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1/c,id:mp-773770} |
| RD_129144331770_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_129180185154_000 | computation | Reference Data From Materials Project: {formula:YPPt,spaceGroup:P-6m2,id:mp-16304} |
| RD_129189008858_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Cc,id:mp-766936} |
| RD_129203744841_000 | computation | Reference Data From Materials Project: {formula:Al2(MoO4)3,spaceGroup:P2_1/c,id:mp-579296} |
| RD_129218248778_000 | computation | Reference Data From Materials Project: {formula:ReCl3O2,spaceGroup:Pmnn,id:mp-607436} |
| RD_129250739252_000 | computation | Reference Data From Materials Project: {formula:Cu9Se5,spaceGroup:P1,id:mp-685107} |
| RD_129255255720_000 | computation | Reference Data From Materials Project: {formula:Y2Te4O11,spaceGroup:C2/c,id:mp-684017} |
| RD_129262305913_000 | computation | Reference Data From Materials Project: {formula:Na3TiP3NO9,spaceGroup:P2_13,id:mp-21703} |
| RD_129274239576_000 | computation | Reference Data From Materials Project: {formula:Pr5Ga3,spaceGroup:P4/ncc,id:mp-669594} |
| RD_129299187622_000 | computation | Reference Data From Materials Project: {formula:Lu(FeB)2,spaceGroup:I4/mmm,id:mp-12061} |
| RD_129300170187_000 | computation | Reference Data From Materials Project: {formula:Li3MnF7,spaceGroup:P1,id:mp-764645} |
| RD_129319848455_000 | computation | Reference Data From Materials Project: {formula:HoTl3,spaceGroup:Pm-3m,id:mp-2013} |
| RD_129326070329_000 | computation | Reference Data From Materials Project: {formula:CdSnRh2,spaceGroup:Fm-3m,id:mp-861877} |
| RD_129329672651_000 | computation | Reference Data From Materials Project: {formula:TiFeSb,spaceGroup:F-43m,id:mp-10755} |
| RD_129339636153_000 | computation | Reference Data From Materials Project: {formula:CdH24C4(BrN2)6,spaceGroup:P2_1/c,id:mp-707501} |
| RD_129349487440_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_129355428912_000 | computation | Reference Data From Materials Project: {formula:CaB3H3O7,spaceGroup:P2_1/c,id:mp-722262} |
| RD_129447694045_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2NiO6,spaceGroup:C2/m,id:mp-762754} |
| RD_129460558122_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SbO8,spaceGroup:R-3m,id:mp-761676} |
| RD_129470759176_000 | computation | Reference Data From Materials Project: {formula:TiH8(NF3)2,spaceGroup:P-3m1,id:mp-696590} |
| RD_129491290842_000 | computation | Reference Data From Materials Project: {formula:TiGaFe2,spaceGroup:Fm-3m,id:mp-636320} |
| RD_129498643475_000 | computation | Reference Data From Materials Project: {formula:Ga2O3,spaceGroup:Cmcm,id:mp-13134} |
| RD_129506161414_000 | computation | Reference Data From Materials Project: {formula:Yb(BiTe2)2,spaceGroup:I-42d,id:mp-677162} |
| RD_129511171858_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:P4_132,id:mp-542909} |
| RD_129527154592_000 | computation | MnPd in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_129531595293_000 | computation | Reference Data From Materials Project: {formula:Ba14Na14CaN6,spaceGroup:Fm-3m,id:mp-6645} |
| RD_129555082586_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P31c,id:mp-9410} |
| RD_129555446992_000 | computation | Reference Data From Materials Project: {formula:TiMn2,spaceGroup:P6_3/mmc,id:mp-1949} |
| RD_129565123055_000 | computation | Reference Data From Materials Project: {formula:LiSnPHO5,spaceGroup:P-1,id:mp-753239} |
| RD_129567903991_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-19006} |
| RD_129575977667_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-555726} |
| RD_129581296777_000 | computation | Reference Data From Materials Project: {formula:VCo3,spaceGroup:P6_3/mmc,id:mp-542614} |
| RD_129602607749_000 | computation | Reference Data From Materials Project: {formula:Rb2V3O8,spaceGroup:P4bm,id:mp-510519} |
| RD_129604848886_000 | computation | Reference Data From Materials Project: {formula:Na3CrSiBO7,spaceGroup:P2_1/m,id:mp-771561} |
| RD_129619938001_000 | computation | Reference Data From Materials Project: {formula:Ba2UMnO6,spaceGroup:Fm-3m,id:mp-25003} |
| RD_129655586268_000 | computation | Reference Data From Materials Project: {formula:GdB6,spaceGroup:Pm-3m,id:mp-22266} |
| RD_129669538165_000 | computation | Reference Data From Materials Project: {formula:TbAg,spaceGroup:Pm-3m,id:mp-2268} |
| RD_129672546565_000 | computation | Reference Data From Materials Project: {formula:Rb5CeCo2(NO2)12,spaceGroup:Pn3,id:mp-705119} |
| RD_129677263675_000 | computation | Reference Data From Materials Project: {formula:Ce2TiO5,spaceGroup:C2/c,id:mp-754405} |
| RD_129684434132_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_129685559058_000 | computation | Reference Data From Materials Project: {formula:ThNb4O12,spaceGroup:Pmnm,id:mp-867671} |
| RD_129692554609_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-778038} |
| RD_129695386146_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:F-43m,id:mp-866291} |
| RD_129698038102_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_129710831675_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1am,id:mp-777664} |
| RD_129711907788_000 | computation | Reference Data From Materials Project: {formula:TePb,spaceGroup:Fm-3m,id:mp-19717} |
| RD_129745124063_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Sn2Sb3O16,spaceGroup:Cm,id:mp-853353} |
| RD_129754289221_000 | computation | Reference Data From Materials Project: {formula:PaCl5,spaceGroup:C2/c,id:mp-27436} |
| RD_129757750595_000 | computation | Reference Data From Materials Project: {formula:LaMgTl,spaceGroup:F-43m,id:mp-962063} |
| RD_129765044094_000 | computation | Reference Data From Materials Project: {formula:TmAsO4,spaceGroup:P2_1/c,id:mp-756550} |
| RD_129769399231_000 | computation | Reference Data From Materials Project: {formula:Cs2Te2O5,spaceGroup:Pcab,id:mp-504924} |
| RD_129787021889_000 | computation | Reference Data From Materials Project: {formula:CaZn2,spaceGroup:Imcm,id:mp-1725} |
| RD_129795917710_000 | computation | Reference Data From Materials Project: {formula:LiAlSe2,spaceGroup:P2_1nb,id:mp-7117} |
| RD_129798044397_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570410} |
| RD_129822875774_000 | computation | Reference Data From Materials Project: {formula:Cs2NiF6,spaceGroup:Fm-3m,id:mp-689925} |
| RD_129852821931_000 | computation | Reference Data From Materials Project: {formula:Na2SO4,spaceGroup:Fddd,id:mp-4770} |
| RD_129899360575_000 | computation | Reference Data From Materials Project: {formula:Li3MnVP2(HO5)2,spaceGroup:P1,id:mp-765960} |
| RD_129903734415_000 | computation | Reference Data From Materials Project: {formula:TiFe,spaceGroup:Pm-3m,id:mp-305} |
| RD_129922446428_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Ni(PO4)6,spaceGroup:P1,id:mp-770421} |
| RD_129928668973_000 | computation | Reference Data From Materials Project: {formula:LiNbNiO4,spaceGroup:Imcm,id:mp-772247} |
| RD_129949254248_000 | computation | Reference Data From Materials Project: {formula:Li2GaIr,spaceGroup:F-43m,id:mp-31441} |
| RD_129964670221_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:Pm,id:mp-770170} |
| RD_129964742011_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_129997384125_000 | computation | Reference Data From Materials Project: {formula:Sn(Mo3S4)2,spaceGroup:R-3,id:mp-5336} |
| RD_130007003659_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:Cm,id:mp-676650} |
| RD_130008220805_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pna2_1,id:mp-763060} |
| RD_130026340156_000 | computation | Reference Data From Materials Project: {formula:VS2Br2N3,spaceGroup:P-1,id:mp-555484} |
| RD_130027509882_000 | computation | Reference Data From Materials Project: {formula:NaLi2Mo2P3O14,spaceGroup:C2/c,id:mp-566795} |
| RD_130041971900_000 | computation | Reference Data From Materials Project: {formula:LiCrP2H5O9,spaceGroup:Pn2_1a,id:mp-780488} |
| RD_130045678205_000 | computation | Reference Data From Materials Project: {formula:CdH6(CO3)2,spaceGroup:P2_1/c,id:mp-24749} |
| RD_130049977884_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-697788} |
| RD_130061006126_000 | computation | Reference Data From Materials Project: {formula:DyMg,spaceGroup:Pm-3m,id:mp-2077} |
| RD_130064888003_000 | computation | Reference Data From Materials Project: {formula:BaTlVO4,spaceGroup:Pmnb,id:mp-561195} |
| RD_130079657579_000 | computation | Reference Data From Materials Project: {formula:LiScSiO4,spaceGroup:Pcmn,id:mp-6224} |
| RD_130097310191_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P-1,id:mp-766057} |
| RD_130097352264_000 | computation | Reference Data From Materials Project: {formula:CsTmSeCl2O3,spaceGroup:P2_1/c,id:mp-556414} |
| RD_130121838138_000 | computation | Reference Data From Materials Project: {formula:Sc3(ReSi2)2,spaceGroup:C2/c,id:mp-31027} |
| RD_130144759032_000 | computation | Reference Data From Materials Project: {formula:CrBiO3,spaceGroup:R3c,id:mp-557515} |
| RD_130151127329_000 | computation | Reference Data From Materials Project: {formula:Ba2As2S5,spaceGroup:Pc2_1b,id:mp-28134} |
| RD_130163642439_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Cl,spaceGroup:P6_3/mcm,id:mp-30210} |
| RD_130180484909_000 | computation | Reference Data From Materials Project: {formula:CaCuO2,spaceGroup:P4/mmm,id:mp-4826} |
| RD_130195831736_000 | computation | Reference Data From Materials Project: {formula:ErCuS2,spaceGroup:Pmcn,id:mp-12454} |
| RD_130196154365_000 | computation | Reference Data From Materials Project: {formula:Li2FeP4O13,spaceGroup:P-1,id:mp-763647} |
| RD_130240347094_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3N,spaceGroup:Fd-3m,id:mp-722913} |
| RD_130274369989_000 | computation | Reference Data From Materials Project: {formula:KTiI3,spaceGroup:P6_3,id:mp-640578} |
| RD_130329594238_000 | computation | Reference Data From Materials Project: {formula:TaTl3Se4,spaceGroup:I-43m,id:mp-10644} |
| RD_130331734955_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:R3,id:mp-771382} |
| RD_130340522290_000 | computation | OTi in AFLOW crystal prototype A7B4_aP110_2_35i_20i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_130356155352_000 | computation | Reference Data From Materials Project: {formula:V8Ga41,spaceGroup:R-3,id:mp-21965} |
| RD_130362290801_000 | computation | Reference Data From Materials Project: {formula:Ca4Sb2O,spaceGroup:I4/mmm,id:mp-13660} |
| RD_130367433106_000 | computation | Reference Data From Materials Project: {formula:Si6BiO14,spaceGroup:Ibam,id:mp-850220} |
| RD_130372923991_000 | computation | Reference Data From Materials Project: {formula:Mn3NbCr2(PO4)6,spaceGroup:R3,id:mp-775967} |
| RD_130384105310_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-777229} |
| RD_130390216591_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:C2,id:mp-551176} |
| RD_130401552907_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P-6,id:mp-769825} |
| RD_130404353665_000 | computation | K 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_130408203175_000 | computation | Reference Data From Materials Project: {formula:YPaRu2,spaceGroup:Fm-3m,id:mp-865516} |
| RD_130409396559_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_130429126732_000 | computation | Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P3,id:mp-686121} |
| RD_130430266690_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-763024} |
| RD_130439473616_000 | computation | Reference Data From Materials Project: {formula:La6Ti2S8O5,spaceGroup:P2_1/m,id:mp-554286} |
| RD_130463418578_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_130464923062_000 | computation | Reference Data From Materials Project: {formula:Li7Mn7(P4O17)2,spaceGroup:P2_1/c,id:mp-761627} |
| RD_130471769253_000 | computation | Reference Data From Materials Project: {formula:Ba3In2(HO)12,spaceGroup:Ia-3d,id:mp-740719} |
| RD_130475187915_000 | computation | Reference Data From Materials Project: {formula:Li2Y14Ti14(S2O5)7,spaceGroup:P-1,id:mp-774838} |
| RD_130497855075_000 | computation | Reference Data From Materials Project: {formula:Ti3FeSn2(PO4)6,spaceGroup:R3,id:mp-776924} |
| RD_130517926436_000 | computation | Reference Data From Materials Project: {formula:Na4Si3(SnO6)2,spaceGroup:R-3c,id:mp-554853} |
| RD_130520922988_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:C2/m,id:mp-769652} |
| RD_130530534710_000 | computation | Reference Data From Materials Project: {formula:Tb3SiCuS7,spaceGroup:P6_3,id:mp-560501} |
| RD_130541008721_000 | computation | Reference Data From Materials Project: {formula:InPH2O5,spaceGroup:P-1,id:mp-505551} |
| RD_130546766742_000 | computation | Reference Data From Materials Project: {formula:Li2MgBr4,spaceGroup:P4_322,id:mp-675946} |
| RD_130587850506_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:C2/m,id:mp-765749} |
| RD_130594567464_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_222,id:mp-6922} |
| RD_130616229557_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:P-42_1m,id:mp-42} |
| RD_130640171224_000 | computation | Reference Data From Materials Project: {formula:Y2TeO2,spaceGroup:I4/mmm,id:mp-755756} |
| RD_130655069895_000 | computation | Reference Data From Materials Project: {formula:BaBe13,spaceGroup:Fm-3c,id:mp-30425} |
| RD_130655532342_000 | computation | Reference Data From Materials Project: {formula:PuB,spaceGroup:Fm-3m,id:mp-2765} |
| RD_130683992081_000 | computation | Reference Data From Materials Project: {formula:LiCu2Ge,spaceGroup:Fm-3m,id:mp-567097} |
| RD_130692372739_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2P5O16,spaceGroup:P2/c,id:mp-684470} |
| RD_130696534560_000 | computation | Reference Data From Materials Project: {formula:KZnP,spaceGroup:P6_3/mmc,id:mp-7437} |
| RD_130698709102_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P-1,id:mp-766902} |
| RD_130723658982_000 | computation | Reference Data From Materials Project: {formula:GaFeRh2,spaceGroup:Fm-3m,id:mp-865170} |
| RD_130730662160_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3N,spaceGroup:Fd-3m,id:mp-722937} |
| RD_130731676651_000 | computation | Reference Data From Materials Project: {formula:ScCuO2,spaceGroup:P6_3/mmc,id:mp-3642} |
| RD_130734611909_000 | computation | Reference Data From Materials Project: {formula:Ho(SiCu)2,spaceGroup:I4/mmm,id:mp-4105} |
| RD_130742359603_000 | computation | Reference Data From Materials Project: {formula:Ba2NdNb(CuO4)2,spaceGroup:P4/mmm,id:mp-10062} |
| RD_130761842004_000 | computation | Reference Data From Materials Project: {formula:YbAlAu,spaceGroup:Pmnb,id:mp-12784} |
| RD_130776680567_000 | computation | Reference Data From Materials Project: {formula:Na2Mn2Se3,spaceGroup:C2/c,id:mp-29745} |
| RD_130807845852_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:C2/c,id:mp-540481} |
| RD_130823706982_000 | computation | Reference Data From Materials Project: {formula:Li9Mn15O32,spaceGroup:P1,id:mp-769450} |
| RD_130829836570_000 | computation | Reference Data From Materials Project: {formula:SmAg2Sn,spaceGroup:Fm-3m,id:mp-862735} |
| RD_130867935410_000 | computation | Reference Data From Materials Project: {formula:AuS5N5Cl4,spaceGroup:P2_1/m,id:mp-561470} |
| RD_130878441478_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-574189} |
| RD_130884429604_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_130941845958_000 | computation | Reference Data From Materials Project: {formula:LaCdAu,spaceGroup:P-62m,id:mp-542251} |
| RD_130941896976_000 | computation | Reference Data From Materials Project: {formula:LaCd3,spaceGroup:Fm-3m,id:mp-862559} |
| RD_130960179660_000 | computation | Reference Data From Materials Project: {formula:Y2Zr2O7,spaceGroup:P2_1,id:mp-771043} |
| RD_130964811971_000 | computation | Reference Data From Materials Project: {formula:UTe,spaceGroup:Fm-3m,id:mp-2269} |
| RD_130975086553_000 | computation | Reference Data From Materials Project: {formula:Ca2CeO4,spaceGroup:Pbam,id:mp-755597} |
| RD_130982167493_000 | computation | Reference Data From Materials Project: {formula:B5SbO10,spaceGroup:P2_1/c,id:mp-779174} |
| RD_130998707160_000 | computation | Reference Data From Materials Project: {formula:Ta24Cu13O72,spaceGroup:P2/m,id:mp-530658} |
| RD_131011245428_000 | computation | Reference Data From Materials Project: {formula:Ba5Fe4S11,spaceGroup:Pn2_1m,id:mp-618964} |
| RD_131028671222_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(BO3)3,spaceGroup:Pm,id:mp-763765} |
| RD_131048448774_000 | computation | InN 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_131085140852_000 | computation | Reference Data From Materials Project: {formula:Li22Pb5,spaceGroup:F-43m,id:mp-573651} |
| RD_131122615330_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:P4_2/mmc,id:mp-1692} |
| RD_131125223642_000 | computation | Reference Data From Materials Project: {formula:Li3Co13O16,spaceGroup:P-1,id:mp-767934} |
| RD_131137695580_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556319} |
| RD_131148075519_000 | computation | Reference Data From Materials Project: {formula:LiHoSe2,spaceGroup:I4_1/amd,id:mp-33322} |
| RD_131157078039_000 | computation | Reference Data From Materials Project: {formula:ZrCoBi,spaceGroup:F-43m,id:mp-31451} |
| RD_131160026119_000 | computation | Reference Data From Materials Project: {formula:SrLiP,spaceGroup:P6_3/mmc,id:mp-13276} |
| RD_131160172603_000 | computation | Reference Data From Materials Project: {formula:VCu3S4,spaceGroup:P-43m,id:mp-3762} |
| RD_131171622375_000 | computation | Reference Data From Materials Project: {formula:K3Ta8O21,spaceGroup:P6_3/mcm,id:mp-757546} |
| RD_131178669718_000 | computation | Reference Data From Materials Project: {formula:Li2VOF3,spaceGroup:Pb2n,id:mp-767622} |
| RD_131184650775_000 | computation | Reference Data From Materials Project: {formula:CaCu5,spaceGroup:P6/mmm,id:mp-1882} |
| RD_131186573161_000 | computation | Reference Data From Materials Project: {formula:SbSI,spaceGroup:Pmcn,id:mp-23007} |
| RD_131201538351_000 | computation | Reference Data From Materials Project: {formula:H7BrO3,spaceGroup:P1,id:mp-625583} |
| RD_131215800390_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P2_1,id:mp-31797} |
| RD_131249263532_000 | computation | Reference Data From Materials Project: {formula:K3Ta3Si2O13,spaceGroup:P-62m,id:mp-16855} |
| RD_131257640763_000 | computation | Reference Data From Materials Project: {formula:LiSc2Pt,spaceGroup:Fm-3m,id:mp-865444} |
| RD_131265385537_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:C2/c,id:mp-767973} |
| RD_131296714750_000 | computation | Reference Data From Materials Project: {formula:CuAs,spaceGroup:P6_3/mmc,id:mp-12070} |
| RD_131301708069_000 | computation | MnPd in AFLOW crystal prototype AB3_tI16_139_e_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_131303860735_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg5,spaceGroup:P4/mbm,id:mp-30720} |
| RD_131334588631_000 | computation | Reference Data From Materials Project: {formula:MoP2PbO8,spaceGroup:C2/c,id:mp-566397} |
| RD_131344012840_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:P4/mmm,id:mp-554355} |
| RD_131355397606_000 | computation | Reference Data From Materials Project: {formula:Na4Al2Si6ClO24,spaceGroup:P1,id:mp-720655} |
| RD_131366048372_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_131369709937_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-774117} |
| RD_131373648256_000 | computation | Reference Data From Materials Project: {formula:Tm8Ga3Co,spaceGroup:P6_3mc,id:mp-540856} |
| RD_131399621128_000 | computation | Reference Data From Materials Project: {formula:Se2O5,spaceGroup:P2_1/c,id:mp-27358} |
| RD_131406748124_000 | computation | Reference Data From Materials Project: {formula:Ho8Mg12Zn61,spaceGroup:Im3,id:mp-567204} |
| RD_131415176284_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_131428221962_000 | computation | Reference Data From Materials Project: {formula:Gd(NiSb)2,spaceGroup:I4/mmm,id:mp-569296} |
| RD_131435117672_000 | computation | Reference Data From Materials Project: {formula:Li3V3CoO8,spaceGroup:R-3,id:mp-773242} |
| RD_131447436666_000 | computation | Reference Data From Materials Project: {formula:NdH12(NO5)3,spaceGroup:P-1,id:mp-695894} |
| RD_131451732763_000 | computation | Reference Data From Materials Project: {formula:Li7Zr3Nb(TeO6)4,spaceGroup:R3,id:mp-766103} |
| RD_131453734346_000 | computation | Reference Data From Materials Project: {formula:Ti3V2O9,spaceGroup:C2/c,id:mp-743987} |
| RD_131466885998_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_131469215390_000 | computation | Reference Data From Materials Project: {formula:Mg(H2N)2,spaceGroup:I4_1/acd,id:mp-24383} |
| RD_131471477975_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:Ia3,id:mp-25787} |
| RD_131477803293_000 | computation | Reference Data From Materials Project: {formula:Ce3(AgGe)4,spaceGroup:Immm,id:mp-640597} |
| RD_131519994642_000 | computation | Reference Data From Materials Project: {formula:MgH2(SeO4)2,spaceGroup:P2_1/c,id:mp-24546} |
| RD_131526131502_000 | computation | Reference Data From Materials Project: {formula:Mg3Mn2(SiO4)3,spaceGroup:Ia-3d,id:mp-19541} |
| RD_131528865592_000 | computation | Reference Data From Materials Project: {formula:TaGaOs2,spaceGroup:Fm-3m,id:mp-867788} |
| RD_131535025751_000 | computation | FeO 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_131540882288_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:Cc,id:mp-585383} |
| RD_131577898859_000 | computation | Reference Data From Materials Project: {formula:K2NiF4,spaceGroup:I4/mmm,id:mp-556546} |
| RD_131584635422_000 | computation | Reference Data From Materials Project: {formula:YMgTl,spaceGroup:P-62m,id:mp-11984} |
| RD_131588754626_000 | computation | Reference Data From Materials Project: {formula:ZnI2,spaceGroup:P6/mmm,id:mp-571292} |
| RD_131607210638_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_131623249579_000 | computation | Reference Data From Materials Project: {formula:LaH3(CO2)3,spaceGroup:R3m,id:mp-642729} |
| RD_131627602880_000 | computation | Reference Data From Materials Project: {formula:Li3GaN2,spaceGroup:Ia3,id:mp-3887} |
| RD_131638513301_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:P6_3mc,id:mp-2133} |
| RD_131653864068_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2O7,spaceGroup:Ic2m,id:mp-585516} |
| RD_131662216551_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:Cmce,id:mp-770741} |
| RD_131677336877_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P31c,id:mp-31537} |
| RD_131681977361_000 | computation | Reference Data From Materials Project: {formula:NiTe2,spaceGroup:P-3m1,id:mp-2578} |
| RD_131693130656_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1/c,id:mp-866606} |
| RD_131694730232_000 | computation | Reference Data From Materials Project: {formula:Sr2Li2NiO4,spaceGroup:P-1,id:mp-769674} |
| RD_131704173829_000 | computation | Reference Data From Materials Project: {formula:ScBe5,spaceGroup:P6/mmm,id:mp-11277} |
| RD_131704684587_000 | computation | Reference Data From Materials Project: {formula:IrF6,spaceGroup:Pcmn,id:mp-560553} |
| RD_131717216750_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_484572157488_000 and ClusterEnergyAndForces_3atom_Si__TE_484572157488_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_131727364889_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_131730714843_000 | computation | Reference Data From Materials Project: {formula:YbCl2,spaceGroup:Pcab,id:mp-23220} |
| RD_131760488069_000 | computation | Reference Data From Materials Project: {formula:LiTmPt2,spaceGroup:Fm-3m,id:mp-867313} |
| RD_131778646834_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:Cc,id:mp-762956} |
| RD_131784925059_000 | computation | Reference Data From Materials Project: {formula:Ti4Te9I4O,spaceGroup:C2/c,id:mp-582657} |
| RD_131795789024_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-774189} |
| RD_131798649728_000 | computation | Reference Data From Materials Project: {formula:CuAuSe4,spaceGroup:P2_1/m,id:mp-30151} |
| RD_131799315491_000 | computation | Reference Data From Materials Project: {formula:SbSeCl7O,spaceGroup:P2_1/c,id:mp-572726} |
| RD_131800572914_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_112868391495_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_112868391495_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_131801240578_000 | computation | Reference Data From Materials Project: {formula:BaNdCuBO5,spaceGroup:P4bm,id:mp-10350} |
| RD_131891912329_000 | computation | Reference Data From Materials Project: {formula:LiCl,spaceGroup:Fm-3m,id:mp-22905} |
| RD_131897819893_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P2_1/c,id:mp-763873} |
| RD_131909895201_000 | computation | Reference Data From Materials Project: {formula:CrGaTe,spaceGroup:F-43m,id:mp-631421} |
| RD_131925259107_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:P-1,id:mp-772568} |
| RD_131929490344_000 | computation | Reference Data From Materials Project: {formula:LuInAu2,spaceGroup:Fm-3m,id:mp-30393} |
| RD_131943995362_000 | computation | Reference Data From Materials Project: {formula:K2Cu3S3O13,spaceGroup:C2/c,id:mp-556787} |
| RD_131961328832_000 | computation | Reference Data From Materials Project: {formula:AlCuAu2,spaceGroup:Fm-3m,id:mp-867306} |
| RD_131983910467_000 | computation | Reference Data From Materials Project: {formula:Nb3Pt,spaceGroup:Pm-3n,id:mp-2663} |
| RD_132006860291_000 | computation | Reference Data From Materials Project: {formula:BeCuBr,spaceGroup:F-43m,id:mp-631505} |
| RD_132041041724_000 | computation | Reference Data From Materials Project: {formula:In5CuS8,spaceGroup:F-43m,id:mp-674514} |
| RD_132049529996_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P6_3mc,id:mp-7868} |
| RD_132050136422_000 | computation | Reference Data From Materials Project: {formula:Ti2MoIr,spaceGroup:Fm-3m,id:mp-865807} |
| RD_132059881271_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:Pcmn,id:mp-17564} |
| RD_132068427865_000 | computation | Reference Data From Materials Project: {formula:K2In12Se19,spaceGroup:R-3,id:mp-21836} |
| RD_132085271903_000 | computation | Reference Data From Materials Project: {formula:Ho3GaO6,spaceGroup:Ccm2_1,id:mp-31114} |
| RD_132092095788_000 | computation | Reference Data From Materials Project: {formula:CoH6(NCl)2,spaceGroup:Ibmm,id:mp-643913} |
| RD_132114057101_000 | computation | Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:Imcm,id:mp-768046} |
| RD_132116492071_000 | computation | Reference Data From Materials Project: {formula:SrBPO5,spaceGroup:P3_221,id:mp-558022} |
| RD_132120192650_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P-1,id:mp-777920} |
| RD_132146047959_000 | computation | Ag 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_132148308093_000 | computation | Reference Data From Materials Project: {formula:Ni3Sb,spaceGroup:Pmnm,id:mp-672371} |
| RD_132157266690_000 | computation | Reference Data From Materials Project: {formula:CdHg3C6S6(N3Cl)2,spaceGroup:R3c,id:mp-680331} |
| RD_132193544638_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-780884} |
| RD_132200698553_000 | computation | Reference Data From Materials Project: {formula:Ti3NiSn2(PO4)6,spaceGroup:R3,id:mp-777890} |
| RD_132202018304_000 | computation | Reference Data From Materials Project: {formula:Sr6Li23,spaceGroup:Fm-3m,id:mp-2272} |
| RD_132206383986_000 | computation | Reference Data From Materials Project: {formula:EuNbO3,spaceGroup:Pm-3m,id:mp-755572} |
| RD_132244406181_000 | computation | Reference Data From Materials Project: {formula:Ag3BiO3,spaceGroup:I4_1,id:mp-505145} |
| RD_132251713180_000 | computation | Reference Data From Materials Project: {formula:HfBiRh,spaceGroup:F-43m,id:mp-961721} |
| RD_132260613515_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006} |
| RD_132277493522_000 | computation | Reference Data From Materials Project: {formula:Li5NiO3F2,spaceGroup:C2/m,id:mp-764683} |
| RD_132296867734_000 | computation | Reference Data From Materials Project: {formula:MnH4(SO5)2,spaceGroup:P2_1/c,id:mp-772662} |
| RD_132299526169_000 | computation | Reference Data From Materials Project: {formula:BaCeO3,spaceGroup:Imma,id:mp-3316} |
| RD_132307424874_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-778014} |
| RD_132310707023_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_132316370245_000 | computation | FeTi 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_132330548876_000 | computation | Reference Data From Materials Project: {formula:LiNbP4O13,spaceGroup:P1,id:mp-684534} |
| RD_132335412044_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:P2_1/c,id:mp-510458} |
| RD_132358415443_000 | computation | Reference Data From Materials Project: {formula:InCuS2,spaceGroup:I-42d,id:mp-22736} |
| RD_132360632537_000 | computation | Reference Data From Materials Project: {formula:NaDy3Ti2(SbO7)2,spaceGroup:P2/c,id:mp-40478} |
| RD_132363878091_000 | computation | Reference Data From Materials Project: {formula:Tl2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6067} |
| RD_132408793120_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P2/m,id:mp-782704} |
| RD_132422989675_000 | computation | Reference Data From Materials Project: {formula:Ge(WO3)6,spaceGroup:C2mm,id:mp-694895} |
| RD_132454618577_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_132457299013_000 | computation | Reference Data From Materials Project: {formula:YMgGa,spaceGroup:P-62m,id:mp-5590} |
| RD_132466563672_000 | computation | Reference Data From Materials Project: {formula:VCuAgO4,spaceGroup:Pcmn,id:mp-542969} |
| RD_132488129407_000 | computation | Reference Data From Materials Project: {formula:Ba4GeAs4,spaceGroup:P-43n,id:mp-14002} |
| RD_132501705819_000 | computation | Reference Data From Materials Project: {formula:Ca5(PPd)6,spaceGroup:Pmmb,id:mp-667294} |
| RD_132516220157_000 | computation | Reference Data From Materials Project: {formula:Sr20FeCo9(MoO6)10,spaceGroup:P-1,id:mp-706242} |
| RD_132532913783_000 | computation | Pt 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_132535084539_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_132556423884_000 | computation | Reference Data From Materials Project: {formula:BePO4,spaceGroup:I-4,id:mp-760410} |
| RD_132576148794_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnGe,spaceGroup:Fm-3m,id:mp-862742} |
| RD_132580134659_000 | computation | Reference Data From Materials Project: {formula:BeGe2Te,spaceGroup:F-43m,id:mp-631450} |
| RD_132589543758_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:P6_3/mmc,id:mp-20042} |
| RD_132595874293_000 | computation | Reference Data From Materials Project: {formula:U2Fe12P7,spaceGroup:P-6,id:mp-865419} |
| RD_132602813792_000 | computation | Reference Data From Materials Project: {formula:Li3TiCr3O8,spaceGroup:C2/m,id:mp-767329} |
| RD_132603688946_000 | computation | Reference Data From Materials Project: {formula:NaTiS2,spaceGroup:R-3m,id:mp-7942} |
| RD_132609696005_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Pm-3m,id:mp-560399} |
| RD_132609857658_000 | computation | Reference Data From Materials Project: {formula:Pb(SeO3)2,spaceGroup:P2_1/c,id:mp-558163} |
| RD_132618309308_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2NiH10,spaceGroup:P-62c,id:mp-697624} |
| RD_132645120981_000 | computation | Reference Data From Materials Project: {formula:SbS2NCl6,spaceGroup:Immm,id:mp-555056} |
| RD_132669199211_000 | computation | Reference Data From Materials Project: {formula:NbBiO4,spaceGroup:C2,id:mp-863076} |
| RD_132674303675_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-763133} |
| RD_132682202191_000 | computation | Reference Data From Materials Project: {formula:U3Si,spaceGroup:Pm-3m,id:mp-570637} |
| RD_132685319362_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fm-3m,id:mp-12093} |
| RD_132696823377_000 | computation | ClK 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_132734315765_000 | computation | Reference Data From Materials Project: {formula:SnF3,spaceGroup:Fm-3m,id:mp-8289} |
| RD_132742516539_000 | computation | Reference Data From Materials Project: {formula:TiPtPb,spaceGroup:F-43m,id:mp-961705} |
| RD_132746956489_000 | computation | Reference Data From Materials Project: {formula:Rb4LiZr3H2F19,spaceGroup:P2_1/c,id:mp-557793} |
| RD_132755418168_000 | computation | Reference Data From Materials Project: {formula:CdPdF6,spaceGroup:R-3,id:mp-13984} |
| RD_132772404018_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1,id:mp-772114} |
| RD_132781573850_000 | computation | Reference Data From Materials Project: {formula:Li3AlF6,spaceGroup:P2_1cn,id:mp-556020} |
| RD_132785693787_000 | computation | Reference Data From Materials Project: {formula:K2Be2(SiO3)3,spaceGroup:P2_1/c,id:mp-557472} |
| RD_132793721073_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe4O9,spaceGroup:P-1,id:mp-761631} |
| RD_132823959930_000 | computation | Reference Data From Materials Project: {formula:Br3N(O2F5)2,spaceGroup:P22_12_1,id:mp-554129} |
| RD_132837274271_000 | computation | Reference Data From Materials Project: {formula:H2Ru4(CO)13,spaceGroup:P-1,id:mp-721193} |
| RD_132847234408_000 | computation | Reference Data From Materials Project: {formula:LiPH2O3,spaceGroup:Pc2_1n,id:mp-23931} |
| RD_132892617195_000 | computation | Reference Data From Materials Project: {formula:LaAg,spaceGroup:Pm-3m,id:mp-1948} |
| RD_132894414312_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:Fm-3m,id:mp-2605} |
| RD_132895933427_000 | computation | Reference Data From Materials Project: {formula:Ti4P6PbO24,spaceGroup:R-3,id:mp-554218} |
| RD_132965321197_000 | computation | Reference Data From Materials Project: {formula:ZrBr3,spaceGroup:P6_3/mcm,id:mp-23247} |
| RD_132978985272_000 | computation | Reference Data From Materials Project: {formula:Sc7CoI12,spaceGroup:R-3,id:mp-541175} |
| RD_133001469019_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2/c,id:mp-759187} |
| RD_133010308408_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-705001} |
| RD_133035188334_000 | computation | Reference Data From Materials Project: {formula:USnTe,spaceGroup:P4/nmm,id:mp-504687} |
| RD_133052234931_000 | computation | Reference Data From Materials Project: {formula:NdPt5,spaceGroup:P6/mmm,id:mp-2359} |
| RD_133066601990_000 | computation | Reference Data From Materials Project: {formula:Na3BiO4,spaceGroup:P2/c,id:mp-27345} |
| RD_133071462893_000 | computation | Reference Data From Materials Project: {formula:Li9Ti12NbO30,spaceGroup:R3,id:mp-767490} |
| RD_133112055336_000 | computation | Reference Data From Materials Project: {formula:Li32Mn11Cr5O48,spaceGroup:P1,id:mp-779327} |
| RD_133113252877_000 | computation | Reference Data From Materials Project: {formula:Na5P3O10,spaceGroup:C2/c,id:mp-3928} |
| RD_133118998450_000 | computation | Reference Data From Materials Project: {formula:Ti5O9,spaceGroup:P-1,id:mp-748} |
| RD_133127346857_000 | computation | Reference Data From Materials Project: {formula:RbMnTe2,spaceGroup:I-4m2,id:mp-10287} |
| RD_133147566620_000 | computation | Reference Data From Materials Project: {formula:Ni13Sn8P3,spaceGroup:P-1,id:mp-683937} |
| RD_133168313661_000 | computation | Reference Data From Materials Project: {formula:La3W(ClO2)3,spaceGroup:P6_3/m,id:mp-25727} |
| RD_133170720616_000 | computation | Reference Data From Materials Project: {formula:Rb2Bi8Se13,spaceGroup:P2_1/m,id:mp-30145} |
| RD_133185056618_000 | computation | Reference Data From Materials Project: {formula:ScGa3,spaceGroup:Pm-3m,id:mp-932} |
| RD_133193295981_000 | computation | Reference Data From Materials Project: {formula:Li2ZnAu,spaceGroup:Fm-3m,id:mp-865871} |
| RD_133203567995_000 | computation | Reference Data From Materials Project: {formula:TiNbTc2,spaceGroup:Fm-3m,id:mp-865655} |
| RD_133212377188_000 | computation | Reference Data From Materials Project: {formula:Yb2BaNiO5,spaceGroup:Pmcn,id:mp-541337} |
| RD_133222372644_000 | computation | Reference Data From Materials Project: {formula:Ba5P3BrO12,spaceGroup:P6_3/m,id:mp-561125} |
| RD_133242278996_000 | computation | Reference Data From Materials Project: {formula:KEr(SO4)2,spaceGroup:P2_1/c,id:mp-18555} |
| RD_133244947345_000 | computation | Reference Data From Materials Project: {formula:TiB2,spaceGroup:P6/mmm,id:mp-1145} |
| RD_133269545721_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(BO3)2,spaceGroup:P2_1,id:mp-759667} |
| RD_133287237976_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556395} |
| RD_133308318876_000 | computation | Reference Data From Materials Project: {formula:TeAs(ClF2)3,spaceGroup:P2_1/c,id:mp-556325} |
| RD_133312808877_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_815890809434_000 and ClusterEnergyAndForces_4atom_Si__TE_815890809434_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_133322357172_000 | computation | Reference Data From Materials Project: {formula:KInBr3,spaceGroup:P-3,id:mp-28529} |
| RD_133327325442_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCr(CN)6,spaceGroup:P2_1/c,id:mp-17509} |
| RD_133334949123_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(Si3O10)2,spaceGroup:P1,id:mp-779820} |
| RD_133346620313_000 | computation | Reference Data From Materials Project: {formula:Na2CuF4,spaceGroup:P2_1/c,id:mp-3237} |
| RD_133369796742_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3m,id:mp-636331} |
| RD_133383006592_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2(SeO3)6,spaceGroup:R-3c,id:mp-565688} |
| RD_133397296280_000 | computation | Reference Data From Materials Project: {formula:ThU8O18,spaceGroup:P-1,id:mp-760467} |
| RD_133408805133_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(Si3O8)2,spaceGroup:P-1,id:mp-761382} |
| RD_133423502681_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:Pm-3m,id:mp-8402} |
| RD_133437302814_000 | computation | Reference Data From Materials Project: {formula:SmSnPd,spaceGroup:Pmnb,id:mp-571581} |
| RD_133466085166_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-76) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_133496532794_000 | computation | FeO in AFLOW crystal prototype A3B4_oP28_57_de_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_133507517314_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:P-1,id:mp-758696} |
| RD_133507594186_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_133515466706_000 | computation | Reference Data From Materials Project: {formula:NbSbRu,spaceGroup:F-43m,id:mp-505297} |
| RD_133524045596_000 | computation | Reference Data From Materials Project: {formula:Tl3Cd2I7,spaceGroup:Pmcb,id:mp-28432} |
| RD_133530886384_000 | computation | Reference Data From Materials Project: {formula:Zr2Cr2F3,spaceGroup:Cm,id:mp-690241} |
| RD_133534639965_000 | computation | Reference Data From Materials Project: {formula:Ti3In3Rh2,spaceGroup:P-62m,id:mp-11073} |
| RD_133549574683_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:I4/mmm,id:mp-632172} |
| RD_133555879356_000 | experiment | Experimental data collected from reference material at the University of Minnesota. on Fe3O4 surface |
| RD_133570210956_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3B5H2S2ClO18,spaceGroup:C2/c,id:mp-707645} |
| RD_133575508909_000 | computation | Reference Data From Materials Project: {formula:Yb(Bi3O5)4,spaceGroup:I23,id:mp-759324} |
| RD_133588531087_000 | computation | Reference Data From Materials Project: {formula:Li2MnPHO5,spaceGroup:P1,id:mp-776527} |
| RD_133601041127_000 | computation | Reference Data From Materials Project: {formula:La2CO5,spaceGroup:C2/c,id:mp-555349} |
| RD_133601814693_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:P-3,id:mp-758234} |
| RD_133624905027_000 | computation | Reference Data From Materials Project: {formula:Ba2CuO3,spaceGroup:Immm,id:mp-8790} |
| RD_133635836206_000 | computation | Reference Data From Materials Project: {formula:CaAs2H6F18,spaceGroup:P2_1/c,id:mp-758814} |
| RD_133640604342_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-775786} |
| RD_133658063711_000 | computation | Reference Data From Materials Project: {formula:LiCdAg2,spaceGroup:Fm-3m,id:mp-867872} |
| RD_133663226431_000 | computation | Reference Data From Materials Project: {formula:LiSnAu,spaceGroup:P6_3/mmc,id:mp-11977} |
| RD_133667835297_000 | computation | Reference Data From Materials Project: {formula:MgB9N,spaceGroup:R-3m,id:mp-30091} |
| RD_133668513532_000 | computation | Reference Data From Materials Project: {formula:K(WCl3)3,spaceGroup:P-31m,id:mp-569185} |
| RD_133673580748_000 | computation | Reference Data From Materials Project: {formula:SmBPd3,spaceGroup:Pm-3m,id:mp-3428} |
| RD_133701094378_000 | computation | Reference Data From Materials Project: {formula:Mo4P5O24,spaceGroup:Cc,id:mp-705562} |
| RD_133710842494_000 | computation | Reference Data From Materials Project: {formula:Ca11(CN5)2,spaceGroup:P4_2/mnm,id:mp-4800} |
| RD_133735591741_000 | computation | Reference Data From Materials Project: {formula:AlCuPd2,spaceGroup:Fm-3m,id:mp-866296} |
| RD_133786035425_000 | computation | Reference Data From Materials Project: {formula:Dy6Ti4Al43,spaceGroup:P6_3/mcm,id:mp-567159} |
| RD_133795553058_000 | computation | Reference Data From Materials Project: {formula:BaZnGe,spaceGroup:P6_3/mmc,id:mp-11818} |
| RD_133799347658_000 | computation | Reference Data From Materials Project: {formula:CuNi2Sb,spaceGroup:Fm-3m,id:mp-30069} |
| RD_133802805486_000 | computation | Reference Data From Materials Project: {formula:ScNbRu2,spaceGroup:Fm-3m,id:mp-867146} |
| RD_133804319129_000 | computation | Reference Data From Materials Project: {formula:HoSnRh2,spaceGroup:Fm-3m,id:mp-864642} |
| RD_133827294203_000 | computation | Reference Data From Materials Project: {formula:LiAlCrO3,spaceGroup:P-1,id:mp-770544} |
| RD_133842044148_000 | computation | Reference Data From Materials Project: {formula:Bi(BO2)3,spaceGroup:P2_1ca,id:mp-554718} |
| RD_133844056531_000 | computation | Reference Data From Materials Project: {formula:Cs3KRe6C6(S4N3)2,spaceGroup:Ia3,id:mp-555611} |
| RD_133861011640_000 | computation | Reference Data From Materials Project: {formula:RbP(OF)2,spaceGroup:Pmcn,id:mp-558162} |
| RD_133862744531_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_133873894189_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_133880671181_000 | computation | Reference Data From Materials Project: {formula:HPd,spaceGroup:Fm-3m,id:mp-24289} |
| RD_133888297539_000 | computation | Reference Data From Materials Project: {formula:RbGaO2,spaceGroup:Fd-3m,id:mp-754596} |
| RD_133891365502_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-19009} |
| RD_133895221085_000 | computation | Reference Data From Materials Project: {formula:KB6(HO)6,spaceGroup:P2_1/c,id:mp-867237} |
| RD_133896591659_000 | computation | Reference Data From Materials Project: {formula:TiTe,spaceGroup:P6_3/mmc,id:mp-599} |
| RD_133905286397_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_12_12_1,id:mp-771681} |
| RD_133906942384_000 | computation | Reference Data From Materials Project: {formula:Rb3NbS4,spaceGroup:Pnam,id:mp-3719} |
| RD_133918407811_000 | computation | Reference Data From Materials Project: {formula:Cu(BiO2)2,spaceGroup:I4cm,id:mp-560165} |
| RD_133939406178_000 | computation | Reference Data From Materials Project: {formula:Ho3Sb5O12,spaceGroup:I-43m,id:mp-771762} |
| RD_133967066542_000 | computation | Reference Data From Materials Project: {formula:Na2Ta4O11,spaceGroup:R-3c,id:mp-3285} |
| RD_133970723010_000 | computation | Reference Data From Materials Project: {formula:Nd3BWO9,spaceGroup:P6_3,id:mp-565233} |
| RD_133974279804_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_019010534984_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_019010534984_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_133990351379_000 | computation | Reference Data From Materials Project: {formula:Yb2Pt2Pb,spaceGroup:P4_2/mnm,id:mp-630862} |
| RD_134013142383_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763212} |
| RD_134032524971_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnSn,spaceGroup:Fm-3m,id:mp-862734} |
| RD_134033393404_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570082} |
| RD_134040612187_000 | computation | Reference Data From Materials Project: {formula:PuGe3,spaceGroup:Pm-3m,id:mp-21484} |
| RD_134048780194_000 | computation | Reference Data From Materials Project: {formula:Ba(DyTe2)2,spaceGroup:Pmnb,id:mp-17927} |
| RD_134052656633_000 | computation | Reference Data From Materials Project: {formula:NaCo2H3(SeO5)2,spaceGroup:Cm,id:mp-690566} |
| RD_134060300185_000 | computation | Reference Data From Materials Project: {formula:K2MnH4(Cl2O)2,spaceGroup:I-42m,id:mp-42264} |
| RD_134106124420_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:C2,id:mp-763231} |
| RD_134136848651_000 | computation | Reference Data From Materials Project: {formula:CsMnF4,spaceGroup:P4/n,id:mp-617871} |
| RD_134137516819_000 | computation | Reference Data From Materials Project: {formula:Ca2CuH6(CO2)6,spaceGroup:C2/c,id:mp-709019} |
| RD_134155963458_000 | computation | Reference Data From Materials Project: {formula:Zr3P,spaceGroup:P4_2/n,id:mp-22447} |
| RD_134209175643_000 | computation | Reference Data From Materials Project: {formula:YZnSn,spaceGroup:P6_3/mmc,id:mp-20987} |
| RD_134209542028_000 | computation | Reference Data From Materials Project: {formula:VMoO5,spaceGroup:P4/n,id:mp-25057} |
| RD_134209738949_000 | computation | Reference Data From Materials Project: {formula:BaBOF3,spaceGroup:Pmcn,id:mp-13680} |