An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_000018659700_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:P-1,id:mp-765150} |
| RD_000028157616_000 | computation | Reference Data From Materials Project: {formula:Nb4CrSe8,spaceGroup:P6_3/mmc,id:mp-17865} |
| RD_000029852774_000 | computation | Reference Data From Materials Project: {formula:Y3Sb4Au3,spaceGroup:I-43d,id:mp-13654} |
| RD_000040069304_000 | computation | Reference Data From Materials Project: {formula:In2Te2MoO10,spaceGroup:P2_1/c,id:mp-566802} |
| RD_000044147564_000 | computation | Reference Data From Materials Project: {formula:NpS,spaceGroup:Fm-3m,id:mp-10109} |
| RD_000052068463_000 | computation | Reference Data From Materials Project: {formula:Li4MgCo3O8,spaceGroup:R-3m,id:mp-773461} |
| RD_000056518545_000 | computation | Reference Data From Materials Project: {formula:RbNbSiO5,spaceGroup:P2_12_12_1,id:mp-557778} |
| RD_000068012393_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763175} |
| RD_000078579809_000 | computation | Reference Data From Materials Project: {formula:ZnSeO3,spaceGroup:Pcab,id:mp-5338} |
| RD_000091976931_000 | computation | Reference Data From Materials Project: {formula:InPH4NO5,spaceGroup:P4_32_12,id:mp-707924} |
| RD_000110842856_000 | computation | Reference Data From Materials Project: {formula:NaCaAs,spaceGroup:F-43m,id:mp-961685} |
| RD_000114365459_000 | computation | Reference Data From Materials Project: {formula:ErSbPd,spaceGroup:F-43m,id:mp-11836} |
| RD_000114617500_000 | computation | Reference Data From Materials Project: {formula:RbAg5Se3,spaceGroup:P4/nbm,id:mp-29685} |
| RD_000114680279_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P4_332,id:mp-7275} |
| RD_000118335077_000 | computation | Reference Data From Materials Project: {formula:SrInPt,spaceGroup:Pmnb,id:mp-22284} |
| RD_000126358049_000 | computation | Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:Fd-3m,id:mp-38418} |
| RD_000127856325_000 | computation | Ge 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_000128907575_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cu3(SbO8)2,spaceGroup:P1,id:mp-771539} |
| RD_000139274786_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_000158672399_000 | computation | Reference Data From Materials Project: {formula:La5Sn3,spaceGroup:I4/mcm,id:mp-510494} |
| RD_000160544572_000 | computation | Reference Data From Materials Project: {formula:La5Al3Ni2,spaceGroup:Ccmm,id:mp-569071} |
| RD_000169843298_000 | computation | Reference Data From Materials Project: {formula:Ce(NiSn)2,spaceGroup:I4/mmm,id:mp-22026} |
| RD_000180531458_000 | computation | Reference Data From Materials Project: {formula:LiNdGeO4,spaceGroup:Pcnb,id:mp-556814} |
| RD_000206136153_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Imma,id:mp-760594} |
| RD_000218151475_000 | computation | Reference Data From Materials Project: {formula:Mg2B24C,spaceGroup:P-4n2,id:mp-568556} |
| RD_000218475543_000 | computation | As in AFLOW crystal prototype A_oC8_64_f (Black Phosphorus). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000232938691_000 | computation | Reference Data From Materials Project: {formula:ErS,spaceGroup:Fm-3m,id:mp-1623} |
| RD_000275341021_000 | computation | Reference Data From Materials Project: {formula:RbPS3,spaceGroup:Immm,id:mp-556953} |
| RD_000280275475_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_258228319817_000 and ClusterEnergyAndForces_6atom_Si__TE_258228319817_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_000282761336_000 | computation | Reference Data From Materials Project: {formula:Ho2Pt2O7,spaceGroup:Fd-3m,id:mp-755635} |
| RD_000321787816_000 | computation | Reference Data From Materials Project: {formula:KNb4AsO13,spaceGroup:P1,id:mp-695209} |
| RD_000340425188_000 | computation | Reference Data From Materials Project: {formula:RbPHO3F,spaceGroup:P2_1,id:mp-677138} |
| RD_000348694631_000 | computation | Reference Data From Materials Project: {formula:PmYMg2,spaceGroup:Fm-3m,id:mp-862969} |
| RD_000353799818_000 | computation | Reference Data From Materials Project: {formula:TiP6(WO8)3,spaceGroup:R3,id:mp-772373} |
| RD_000362719153_000 | computation | Reference Data From Materials Project: {formula:TlSnPS4,spaceGroup:P2_1cn,id:mp-6057} |
| RD_000366801729_000 | computation | Reference Data From Materials Project: {formula:PaNi2Sb,spaceGroup:Fm-3m,id:mp-861992} |
| RD_000375223997_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561286} |
| RD_000376126864_000 | computation | Reference Data From Materials Project: {formula:Fe3P,spaceGroup:I-4,id:mp-18708} |
| RD_000385811777_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti9O20,spaceGroup:P-1,id:mp-560731} |
| RD_000389741439_000 | computation | Reference Data From Materials Project: {formula:SrPb3,spaceGroup:Pm-3m,id:mp-21162} |
| RD_000392608137_000 | computation | Reference Data From Materials Project: {formula:Na2Fe2O5,spaceGroup:Pcmn,id:mp-764855} |
| RD_000403940262_000 | computation | Reference Data From Materials Project: {formula:Rb3Au7,spaceGroup:Cmmm,id:mp-31144} |
| RD_000405592308_000 | computation | Reference Data From Materials Project: {formula:BaSr7V8(Si2O7)8,spaceGroup:Pm,id:mp-778499} |
| RD_000422691697_000 | computation | CTi 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_000423172938_000 | computation | Reference Data From Materials Project: {formula:Na2CeO3,spaceGroup:P4/mmm,id:mp-35404} |
| RD_000433553348_000 | computation | Reference Data From Materials Project: {formula:TmGaO3,spaceGroup:Pbnm,id:mp-754578} |
| RD_000434393126_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766301} |
| RD_000436083655_000 | computation | Reference Data From Materials Project: {formula:NaZr2CuF11,spaceGroup:P-1,id:mp-559126} |
| RD_000449089723_000 | computation | Reference Data From Materials Project: {formula:ThCoSn,spaceGroup:P-62m,id:mp-22339} |
| RD_000464324105_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-850248} |
| RD_000466702080_000 | computation | Reference Data From Materials Project: {formula:CsReO4,spaceGroup:Pnma,id:mp-17621} |
| RD_000494017323_000 | computation | Reference Data From Materials Project: {formula:BaGa4S7,spaceGroup:P2_1nm,id:mp-4309} |
| RD_000505689556_000 | computation | Reference Data From Materials Project: {formula:DyMnGe,spaceGroup:Pmnb,id:mp-21155} |
| RD_000512733981_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P1,id:mp-674831} |
| RD_000514830164_000 | computation | Reference Data From Materials Project: {formula:Ge7H18O23,spaceGroup:P1,id:mp-627418} |
| RD_000518519924_000 | computation | Reference Data From Materials Project: {formula:Dy2C,spaceGroup:R-3m,id:mp-12574} |
| RD_000528317971_000 | computation | Reference Data From Materials Project: {formula:NaMn3O6,spaceGroup:Fddd,id:mp-766558} |
| RD_000530596258_000 | computation | Reference Data From Materials Project: {formula:Li6Sn5(P2O7)4,spaceGroup:P-1,id:mp-765227} |
| RD_000532805076_000 | computation | ILi 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_000553894668_000 | computation | Reference Data From Materials Project: {formula:Gd(SiPt)2,spaceGroup:P4/nmm,id:mp-637220} |
| RD_000554193297_000 | computation | Reference Data From Materials Project: {formula:Ba3(PS4)2,spaceGroup:P-3m1,id:mp-561443} |
| RD_000574896163_000 | computation | Reference Data From Materials Project: {formula:Ba4La6Mn5In5O30,spaceGroup:Cm,id:mp-744583} |
| RD_000591838379_000 | computation | Reference Data From Materials Project: {formula:Li4TiV3O10,spaceGroup:P-4m2,id:mp-773465} |
| RD_000604020639_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773414} |
| RD_000614474660_000 | computation | Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1/m,id:mp-25639} |
| RD_000617899797_000 | computation | Reference Data From Materials Project: {formula:Dy3Ge5,spaceGroup:Fd2d,id:mp-505577} |
| RD_000622047882_000 | computation | Reference Data From Materials Project: {formula:Nb(NiP4)4,spaceGroup:C2/c,id:mp-30541} |
| RD_000651396656_000 | computation | Reference Data From Materials Project: {formula:CsHoS2,spaceGroup:R-3m,id:mp-505158} |
| RD_000685562914_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Imcm,id:mp-850277} |
| RD_000687649242_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_000708963480_000 | computation | Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545} |
| RD_000710709260_000 | computation | Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pna2_1,id:mp-625104} |
| RD_000728108240_000 | computation | Reference Data From Materials Project: {formula:MnB,spaceGroup:P4_2/ncm,id:mp-616575} |
| RD_000739537979_000 | computation | Reference Data From Materials Project: {formula:Li3Co(CuO2)4,spaceGroup:C2/m,id:mp-770184} |
| RD_000755028626_000 | computation | Reference Data From Materials Project: {formula:YB2Rh2C,spaceGroup:I4/mmm,id:mp-12737} |
| RD_000784548694_000 | computation | Reference Data From Materials Project: {formula:H2SeO4,spaceGroup:P2_12_12_1,id:mp-23866} |
| RD_000791220857_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sb(PO4)4,spaceGroup:Pm,id:mp-767241} |
| RD_000807634401_000 | computation | Reference Data From Materials Project: {formula:K5As2Au,spaceGroup:P6_3/mmc,id:mp-8683} |
| RD_000831118119_000 | computation | Reference Data From Materials Project: {formula:Ba23U8O48,spaceGroup:Fm-3m,id:mp-530905} |
| RD_000865468056_000 | computation | Reference Data From Materials Project: {formula:LiSn2P3O10,spaceGroup:P2_1/c,id:mp-684493} |
| RD_000888900888_000 | computation | Reference Data From Materials Project: {formula:WBr5,spaceGroup:C2/m,id:mp-29554} |
| RD_000934886318_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-566720} |
| RD_000935090802_000 | computation | Reference Data From Materials Project: {formula:Sr(SbO3)2,spaceGroup:P-31m,id:mp-9126} |
| RD_000959801322_000 | computation | Reference Data From Materials Project: {formula:YMgGa,spaceGroup:P-62m,id:mp-5590} |
| RD_000967101161_000 | computation | Reference Data From Materials Project: {formula:Sr2YAlCu2O7,spaceGroup:I2cm,id:mp-643741} |
| RD_000975576193_000 | computation | Reference Data From Materials Project: {formula:TaS,spaceGroup:P-6m2,id:mp-10628} |
| RD_001002630378_000 | computation | Reference Data From Materials Project: {formula:Na3PO4,spaceGroup:P-42_1c,id:mp-4223} |
| RD_001014493099_000 | computation | Reference Data From Materials Project: {formula:Sb11S18,spaceGroup:P1,id:mp-753921} |
| RD_001019348362_000 | computation | Reference Data From Materials Project: {formula:NdSi,spaceGroup:Pmcn,id:mp-9967} |
| RD_001020783396_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-777093} |
| RD_001035319937_000 | computation | Reference Data From Materials Project: {formula:Na2MoSeO6,spaceGroup:P2_13,id:mp-567030} |
| RD_001055095016_000 | computation | Reference Data From Materials Project: {formula:Re3(SeBr)7,spaceGroup:P31c,id:mp-680015} |
| RD_001061864226_000 | computation | Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_001082231133_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_001097906703_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_001104350877_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-766669} |
| RD_001141435929_000 | computation | Reference Data From Materials Project: {formula:NpCl3,spaceGroup:P6_3/m,id:mp-23278} |
| RD_001165650147_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337} |
| RD_001166035520_000 | computation | Reference Data From Materials Project: {formula:Bi2TeSe2,spaceGroup:R-3m,id:mp-31406} |
| RD_001174962663_000 | computation | Reference Data From Materials Project: {formula:K3Li5Al6Si10(O5F)6,spaceGroup:P-1,id:mp-735910} |
| RD_001190026147_000 | computation | Reference Data From Materials Project: {formula:SnS2,spaceGroup:P6_3mc,id:mp-9984} |
| RD_001200679512_000 | computation | Reference Data From Materials Project: {formula:ReIr3,spaceGroup:P6_3/mmc,id:mp-867792} |
| RD_001202619291_000 | computation | Reference Data From Materials Project: {formula:Ca5Al11TlSi13O48,spaceGroup:P1,id:mp-703276} |
| RD_001204783035_000 | computation | Reference Data From Materials Project: {formula:YbSb,spaceGroup:Fm-3m,id:mp-1916} |
| RD_001214241393_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19631} |
| RD_001244822392_000 | computation | Reference Data From Materials Project: {formula:Sb3Au,spaceGroup:Im-3m,id:mp-29665} |
| RD_001254899059_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_001255127406_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_001261864514_000 | computation | Reference Data From Materials Project: {formula:RbNa3Mo2H18O17,spaceGroup:P6_3/m,id:mp-735488} |
| RD_001267122893_000 | computation | Reference Data From Materials Project: {formula:Rb2H6Pt,spaceGroup:Fm-3m,id:mp-643101} |
| RD_001273396431_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-1933} |
| RD_001282520573_000 | computation | Reference Data From Materials Project: {formula:Na3In,spaceGroup:I4/mmm,id:mp-864758} |
| RD_001286427577_000 | computation | Reference Data From Materials Project: {formula:MnSiNi,spaceGroup:Pmnb,id:mp-20949} |
| RD_001287609946_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Pnma,id:mp-767172} |
| RD_001288424899_000 | computation | Reference Data From Materials Project: {formula:UTe3Pb2O11,spaceGroup:P2_1/c,id:mp-559937} |
| RD_001297807577_000 | computation | Cu 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_001298923595_000 | computation | Reference Data From Materials Project: {formula:Ca5B3O9F,spaceGroup:Cm,id:mp-6632} |
| RD_001320905832_000 | computation | Reference Data From Materials Project: {formula:YAgSn,spaceGroup:P6_3mc,id:mp-5729} |
| RD_001343230162_000 | computation | Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-683983} |
| RD_001345673474_000 | computation | Reference Data From Materials Project: {formula:Ce4In8Ni7,spaceGroup:Cmmm,id:mp-580324} |
| RD_001347371315_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691} |
| RD_001355568776_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-762698} |
| RD_001375749482_000 | computation | Reference Data From Materials Project: {formula:Ce3SiCuSe7,spaceGroup:P6_3,id:mp-571472} |
| RD_001410882635_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-707521} |
| RD_001426689225_000 | computation | Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1,id:mp-773241} |
| RD_001442404961_000 | computation | Reference Data From Materials Project: {formula:Gd(CoB)2,spaceGroup:I4/mmm,id:mp-610530} |
| RD_001461684546_000 | computation | Reference Data From Materials Project: {formula:Nb3CoS6,spaceGroup:P6_322,id:mp-7116} |
| RD_001461803327_000 | computation | HgTe 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_001469212122_000 | computation | Reference Data From Materials Project: {formula:ZnPH3O5,spaceGroup:P-1,id:mp-707311} |
| RD_001526384521_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_001528014009_000 | computation | Reference Data From Materials Project: {formula:ErNi,spaceGroup:Pmcn,id:mp-567314} |
| RD_001534788029_000 | computation | Reference Data From Materials Project: {formula:Si5Pt12,spaceGroup:I4/m,id:mp-16317} |
| RD_001547552080_000 | computation | Reference Data From Materials Project: {formula:RbErSeCl2O3,spaceGroup:P2_1/c,id:mp-557019} |
| RD_001553260006_000 | computation | Reference Data From Materials Project: {formula:Li3CoSiO5,spaceGroup:P2_1nb,id:mp-763492} |
| RD_001556449441_000 | computation | Reference Data From Materials Project: {formula:SbICl8,spaceGroup:P4_1,id:mp-569512} |
| RD_001595162200_000 | computation | Reference Data From Materials Project: {formula:B3H52C16(NO)12,spaceGroup:Cmm2,id:mp-699412} |
| RD_001604723814_000 | computation | Reference Data From Materials Project: {formula:VCr2O4,spaceGroup:Fd-3m,id:mp-769865} |
| RD_001612746543_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Ni3O16,spaceGroup:Cm,id:mp-762913} |
| RD_001629793015_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P2_1,id:mp-868419} |
| RD_001644618194_000 | computation | Reference Data From Materials Project: {formula:Cs2CaO2,spaceGroup:Pbcn,id:mp-753803} |
| RD_001659499666_000 | computation | Ca 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_001662117136_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_001665107667_000 | computation | Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152} |
| RD_001696358521_000 | computation | Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493} |
| RD_001707706334_000 | computation | Reference Data From Materials Project: {formula:YNi5,spaceGroup:P6/mmm,id:mp-2152} |
| RD_001743252417_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-625483} |
| RD_001759911740_000 | computation | CuPt 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_001760287982_000 | computation | Reference Data From Materials Project: {formula:LiLa4FeO8,spaceGroup:Cmmm,id:mp-769842} |
| RD_001795413441_000 | computation | Reference Data From Materials Project: {formula:NaVSe2,spaceGroup:R-3m,id:mp-3567} |
| RD_001802989137_000 | computation | Reference Data From Materials Project: {formula:Sc5Sn3,spaceGroup:P6_3/mcm,id:mp-17695} |
| RD_001816485927_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_001829514560_000 | computation | FNa 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_001859398344_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:C2/c,id:mp-763650} |
| RD_001861900030_000 | computation | Reference Data From Materials Project: {formula:Er5NiPb3,spaceGroup:P6_3/mcm,id:mp-570864} |
| RD_001869107540_000 | computation | Reference Data From Materials Project: {formula:Li5Ni5(SbO6)2,spaceGroup:C2,id:mp-770990} |
| RD_001890320031_000 | computation | Reference Data From Materials Project: {formula:MgB4,spaceGroup:Pmnb,id:mp-365} |
| RD_001891151821_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_001896034724_000 | computation | Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992} |
| RD_001903512260_000 | computation | Reference Data From Materials Project: {formula:UH12C2S2N6O13,spaceGroup:C2/c,id:mp-722353} |
| RD_001904540052_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:C2/c,id:mp-776623} |
| RD_001913153716_000 | computation | Reference Data From Materials Project: {formula:CsH24Rh(SO10)2,spaceGroup:Pa3,id:mp-707209} |
| RD_001943416366_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_001950720834_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767878} |
| RD_001978645138_000 | computation | Reference Data From Materials Project: {formula:H12C4S3(N3Cl2)2,spaceGroup:P1,id:mp-677337} |
| RD_001987222657_000 | computation | Reference Data From Materials Project: {formula:SmMnO3,spaceGroup:Pbnm,id:mp-25026} |
| RD_001994952827_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P4_122,id:mp-778060} |
| RD_001999387817_000 | computation | Reference Data From Materials Project: {formula:FeH9C3N7O2,spaceGroup:P2_1/c,id:mp-542702} |
| RD_002000318581_000 | computation | MgY 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_002017263099_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598} |
| RD_002017937817_000 | computation | Reference Data From Materials Project: {formula:Na2FeBAsO7,spaceGroup:P2_1/m,id:mp-771805} |
| RD_002021878720_000 | computation | Reference Data From Materials Project: {formula:ScSiPt,spaceGroup:Pmnb,id:mp-9225} |
| RD_002026186999_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr(PO4)4,spaceGroup:Pm,id:mp-775395} |
| RD_002028547584_000 | computation | Reference Data From Materials Project: {formula:Mg5(Si8Pd5)2,spaceGroup:F-43m,id:mp-634984} |
| RD_002039209136_000 | computation | Reference Data From Materials Project: {formula:DySe,spaceGroup:Fm-3m,id:mp-814} |
| RD_002040511184_000 | computation | Reference Data From Materials Project: {formula:Tm(BO2)3,spaceGroup:Pmcn,id:mp-680717} |
| RD_002041378487_000 | computation | Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:Pnma,id:mp-772513} |
| RD_002066192081_000 | computation | Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957} |
| RD_002066966039_000 | computation | Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744} |
| RD_002067505818_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-773684} |
| RD_002081193751_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_002086359809_000 | computation | Reference Data From Materials Project: {formula:Li2VGa3O8,spaceGroup:P1,id:mp-771679} |
| RD_002107713633_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_002107959895_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO7)2,spaceGroup:C2/c,id:mp-698021} |
| RD_002116391671_000 | computation | Reference Data From Materials Project: {formula:HfScRh2,spaceGroup:Fm-3m,id:mp-865041} |
| RD_002167401775_000 | computation | Reference Data From Materials Project: {formula:SrSnP,spaceGroup:P4/nmm,id:mp-8539} |
| RD_002168795560_000 | computation | Reference Data From Materials Project: {formula:Ca4CN4,spaceGroup:Pmnb,id:mp-5251} |
| RD_002172826230_000 | computation | FeW 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_002196567776_000 | computation | Reference Data From Materials Project: {formula:Dy2V2O7,spaceGroup:Fd-3m,id:mp-642823} |
| RD_002203100153_000 | computation | Reference Data From Materials Project: {formula:PuH8(SO6)2,spaceGroup:Pcmn,id:mp-24478} |
| RD_002206089891_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C222_1,id:mp-757142} |
| RD_002213307424_000 | computation | HO in AFLOW crystal prototype A2B_mP36_4_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_002228216197_000 | computation | Reference Data From Materials Project: {formula:SmI3,spaceGroup:P6_3/mmc,id:mp-867893} |
| RD_002244318852_000 | computation | Reference Data From Materials Project: {formula:LuZnRh2,spaceGroup:Fm-3m,id:mp-865566} |
| RD_002248676671_000 | computation | Reference Data From Materials Project: {formula:MoAs2O7,spaceGroup:P2_1/c,id:mp-505127} |
| RD_002255054595_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_002261124980_000 | computation | Reference Data From Materials Project: {formula:TlOF,spaceGroup:Cm,id:mp-685515} |
| RD_002307893272_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571646} |
| RD_002311455172_000 | computation | Reference Data From Materials Project: {formula:Pr2In,spaceGroup:P6_3/mmc,id:mp-19854} |
| RD_002321826854_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-762491} |
| RD_002327912044_000 | computation | Reference Data From Materials Project: {formula:Li4MoO5,spaceGroup:I4,id:mp-699343} |
| RD_002334155208_000 | computation | Reference Data From Materials Project: {formula:CaU(MoO4)4,spaceGroup:P2/c,id:mp-567297} |
| RD_002347797500_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pbcn,id:mp-775938} |
| RD_002355740123_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2N4(ClO)2,spaceGroup:P-1,id:mp-24664} |
| RD_002374573925_000 | computation | Reference Data From Materials Project: {formula:YMgIn,spaceGroup:P-62m,id:mp-21503} |
| RD_002385969038_000 | computation | Reference Data From Materials Project: {formula:YbIn4Pd,spaceGroup:Ccmm,id:mp-567404} |
| RD_002391101081_000 | computation | Reference Data From Materials Project: {formula:YbMgPd,spaceGroup:Pmnb,id:mp-11098} |
| RD_002402887982_000 | computation | Reference Data From Materials Project: {formula:NpCdPt2,spaceGroup:Fm-3m,id:mp-864787} |
| RD_002410507916_000 | computation | Reference Data From Materials Project: {formula:Li6Bi3P8O29,spaceGroup:Cc,id:mp-26327} |
| RD_002414859751_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_002422422646_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-6885} |
| RD_002445716723_000 | computation | Reference Data From Materials Project: {formula:LiVP4(H2O3)6,spaceGroup:C2/c,id:mp-780505} |
| RD_002451251298_000 | computation | Reference Data From Materials Project: {formula:Ac2CuSn,spaceGroup:Fm-3m,id:mp-865470} |
| RD_002454243195_000 | computation | Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:P2_1/m,id:mp-570388} |
| RD_002470830884_000 | computation | Reference Data From Materials Project: {formula:DyCrO4,spaceGroup:I4_1/amd,id:mp-18754} |
| RD_002489924432_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_460626298310_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_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_002490484495_000 | computation | Reference Data From Materials Project: {formula:H4NClO5,spaceGroup:P2_1cn,id:mp-720615} |
| RD_002495238061_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn3O8,spaceGroup:I4_1/a,id:mp-31909} |
| RD_002516818198_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_002525327375_000 | computation | Reference Data From Materials Project: {formula:K4BeP2,spaceGroup:R-3m,id:mp-9872} |
| RD_002528775153_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:R-3m,id:mp-715558} |
| RD_002533323869_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_002536786498_000 | computation | Reference Data From Materials Project: {formula:Ni23Te42,spaceGroup:P-1,id:mp-684997} |
| RD_002541060730_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084} |
| RD_002555165917_000 | computation | Reference Data From Materials Project: {formula:CsPbF3,spaceGroup:Pm-3m,id:mp-5811} |
| RD_002560196055_000 | computation | Reference Data From Materials Project: {formula:CsNO2,spaceGroup:P3_121,id:mp-3288} |
| RD_002564852677_000 | computation | Reference Data From Materials Project: {formula:Li3MnV4O12,spaceGroup:C2,id:mp-775229} |
| RD_002574872053_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:P-3,id:mp-758234} |
| RD_002580303911_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pm3,id:mp-554038} |
| RD_002606274319_000 | computation | Reference Data From Materials Project: {formula:AlVMoO7,spaceGroup:Pmcn,id:mp-25709} |
| RD_002628474310_000 | computation | Reference Data From Materials Project: {formula:Li2CePb,spaceGroup:Fm-3m,id:mp-865932} |
| RD_002630382163_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:P4/mmm,id:mp-635471} |
| RD_002641282800_000 | computation | Reference Data From Materials Project: {formula:LiInPt2,spaceGroup:Fm-3m,id:mp-862774} |
| RD_002664934845_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_693140200195_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_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_002677029969_000 | computation | Reference Data From Materials Project: {formula:CsTi2Cl7,spaceGroup:P2_1/m,id:mp-505663} |
| RD_002681148776_000 | computation | Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875} |
| RD_002707504060_000 | computation | Vacancy Diffusion Properties from DFT Calculation: He, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23156) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_002721261854_000 | computation | Reference Data From Materials Project: {formula:Tc3Rh,spaceGroup:P6_3/mmc,id:mp-861626} |
| RD_002721614746_000 | computation | Be 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_002722191508_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_002725049091_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6/mmm,id:mp-19858} |
| RD_002726789029_000 | computation | Reference Data From Materials Project: {formula:KLaCr2O8,spaceGroup:P2_1/c,id:mp-560078} |
| RD_002732547001_000 | computation | Reference Data From Materials Project: {formula:Er7Rh3,spaceGroup:P6_3mc,id:mp-30612} |
| RD_002737931066_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:Ia-3d,id:mp-757914} |
| RD_002738999204_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbnm,id:mp-625676} |
| RD_002746565127_000 | computation | Reference Data From Materials Project: {formula:YbTmPt2,spaceGroup:Fm-3m,id:mp-865415} |
| RD_002747859125_000 | computation | Reference Data From Materials Project: {formula:Sr(Ni2Sn)2,spaceGroup:I4/mcm,id:mp-18127} |
| RD_002758924200_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P1,id:mp-767056} |
| RD_002788247228_000 | computation | Reference Data From Materials Project: {formula:Cr5S6,spaceGroup:P-31c,id:mp-1311} |
| RD_002806677684_000 | computation | Reference Data From Materials Project: {formula:NaPH4SO8,spaceGroup:P2_1,id:mp-757203} |
| RD_002818302765_000 | computation | Reference Data From Materials Project: {formula:Li3P11(H3N)17,spaceGroup:P-1,id:mp-722502} |
| RD_002829852185_000 | computation | Reference Data From Materials Project: {formula:Bi2SeO2,spaceGroup:I4/mmm,id:mp-552098} |
| RD_002841169791_000 | computation | Reference Data From Materials Project: {formula:Li5WNO4,spaceGroup:Ccm2_1,id:mp-772397} |
| RD_002842728195_000 | computation | Reference Data From Materials Project: {formula:ScSi2,spaceGroup:P6/mmm,id:mp-2841} |
| RD_002848398913_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_002859734835_000 | computation | Reference Data From Materials Project: {formula:EuVO3,spaceGroup:Pm-3m,id:mp-769926} |
| RD_002862245411_000 | computation | Reference Data From Materials Project: {formula:Ta2SnO7,spaceGroup:C2/c,id:mp-27553} |
| RD_002878695517_000 | computation | Reference Data From Materials Project: {formula:Ca2Ru2O7,spaceGroup:Fd-3m,id:mp-554638} |
| RD_002909995885_000 | computation | Reference Data From Materials Project: {formula:TmRh2,spaceGroup:Fd-3m,id:mp-30865} |
| RD_002910797759_000 | computation | Reference Data From Materials Project: {formula:Mn4C15S4O15,spaceGroup:P2_1/c,id:mp-704101} |
| RD_002911912033_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:P2_12_12_1,id:mp-766764} |
| RD_002914674196_000 | computation | Reference Data From Materials Project: {formula:CsSmSiS4,spaceGroup:P2_12_12_1,id:mp-561635} |
| RD_002953486724_000 | computation | Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681} |
| RD_002973543965_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pn2n,id:mp-765037} |
| RD_003006976555_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3c,id:mp-762903} |
| RD_003022804289_000 | computation | Reference Data From Materials Project: {formula:Na10CaSn12,spaceGroup:I-43m,id:mp-30252} |
| RD_003027838233_000 | computation | Reference Data From Materials Project: {formula:Ta21Te13,spaceGroup:P6mm,id:mp-680343} |
| RD_003033034758_000 | computation | Reference Data From Materials Project: {formula:V5CuO12,spaceGroup:C2,id:mp-777235} |
| RD_003034049381_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:C2/c,id:mp-31817} |
| RD_003034191671_000 | computation | Reference Data From Materials Project: {formula:V2CuO6,spaceGroup:P-1,id:mp-741706} |
| RD_003047352851_000 | computation | Reference Data From Materials Project: {formula:In2Se,spaceGroup:Pmnn,id:mp-627397} |
| RD_003067805137_000 | computation | Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160} |
| RD_003093772529_000 | computation | Reference Data From Materials Project: {formula:Sm13Cd58,spaceGroup:P6_3/mmc,id:mp-582240} |
| RD_003119119098_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-763233} |
| RD_003131786006_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:C2,id:mp-777328} |
| RD_003149302843_000 | computation | Reference Data From Materials Project: {formula:Li3In2(PO4)3,spaceGroup:R-3,id:mp-6425} |
| RD_003150260207_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779822} |
| RD_003154895584_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_003159408183_000 | computation | Reference Data From Materials Project: {formula:Cu4Te5(ClO3)4,spaceGroup:P4/n,id:mp-558364} |
| RD_003195876352_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769459} |
| RD_003213221617_000 | computation | Reference Data From Materials Project: {formula:CrP4,spaceGroup:C2/c,id:mp-7302} |
| RD_003226250701_000 | computation | Reference Data From Materials Project: {formula:ZnH18Ru2Br7N6,spaceGroup:P2_1/m,id:mp-707342} |
| RD_003248531568_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O12,spaceGroup:P1,id:mp-763871} |
| RD_003255986103_000 | computation | Reference Data From Materials Project: {formula:BaTi7O14,spaceGroup:P-1,id:mp-757266} |
| RD_003264330660_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:Fm-3m,id:mp-23285} |
| RD_003269611647_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:P-1,id:mp-762915} |
| RD_003282360004_000 | computation | Reference Data From Materials Project: {formula:MoP4C5S3O5,spaceGroup:P2_1/c,id:mp-643086} |
| RD_003301208724_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:Ia3,id:mp-16705} |
| RD_003327303293_000 | computation | Reference Data From Materials Project: {formula:CaHoRh2,spaceGroup:Fm-3m,id:mp-866283} |
| RD_003331353944_000 | computation | Reference Data From Materials Project: {formula:C2IO,spaceGroup:P4_32_12,id:mp-652200} |
| RD_003336517404_000 | computation | Reference Data From Materials Project: {formula:UTa2O8,spaceGroup:P-31m,id:mp-27862} |
| RD_003361044740_000 | computation | Reference Data From Materials Project: {formula:Rb9Fe2Se7,spaceGroup:P2_13,id:mp-14892} |
| RD_003368091713_000 | computation | Reference Data From Materials Project: {formula:NaZr2(AsO4)3,spaceGroup:R-3c,id:mp-553912} |
| RD_003370055136_000 | computation | Reference Data From Materials Project: {formula:MgSn4Ru,spaceGroup:I4/mcm,id:mp-20202} |
| RD_003385662304_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:Cm2e,id:mp-849598} |
| RD_003388661606_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-779094} |
| RD_003423756287_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_003424744632_000 | computation | Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998} |
| RD_003426299960_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:C2/c,id:mp-767686} |
| RD_003429335967_000 | computation | Reference Data From Materials Project: {formula:LiCo2P3O10,spaceGroup:P2_1/m,id:mp-25660} |
| RD_003453968666_000 | computation | Reference Data From Materials Project: {formula:Ba2UMnO6,spaceGroup:Fm-3m,id:mp-25003} |
| RD_003470555776_000 | computation | Reference Data From Materials Project: {formula:Li3MnF7,spaceGroup:R3m,id:mp-765198} |
| RD_003473435259_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7(PO4)12,spaceGroup:P1,id:mp-778041} |
| RD_003493449027_000 | computation | Reference Data From Materials Project: {formula:Ho2SiSeO4,spaceGroup:Pbcm,id:mp-18584} |
| RD_003518013980_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-777196} |
| RD_003520649587_000 | computation | Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141} |
| RD_003523206863_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Cc2e,id:mp-775467} |
| RD_003530890162_000 | computation | Reference Data From Materials Project: {formula:LaTm(Ge2Ir)2,spaceGroup:Immm,id:mp-16965} |
| RD_003558190668_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO3)2,spaceGroup:P1,id:mp-763696} |
| RD_003559773592_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_003562971396_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-754308} |
| RD_003565568501_000 | computation | Reference Data From Materials Project: {formula:LaFe12O19,spaceGroup:Ccmm,id:mp-642036} |
| RD_003582143216_000 | computation | Reference Data From Materials Project: {formula:Ba2TmNbO6,spaceGroup:Fm-3m,id:mp-12642} |
| RD_003584178122_000 | computation | Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132} |
| RD_003610132953_000 | computation | Reference Data From Materials Project: {formula:V2S2O11,spaceGroup:P2_1/c,id:mp-504870} |
| RD_003610949526_000 | computation | Reference Data From Materials Project: {formula:Sr2CuF6,spaceGroup:P-4b2,id:mp-540812} |
| RD_003625659685_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_003635718234_000 | computation | Reference Data From Materials Project: {formula:HoAsO4,spaceGroup:P2_1/c,id:mp-777787} |
| RD_003646976943_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:Pm2_1n,id:mp-754071} |
| RD_003647145737_000 | computation | Reference Data From Materials Project: {formula:Pu2Mg,spaceGroup:Fm-3m,id:mp-21152} |
| RD_003685631634_000 | computation | Reference Data From Materials Project: {formula:PrB2Rh2C,spaceGroup:I4/mmm,id:mp-568924} |
| RD_003699708044_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_003707007732_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_003713837322_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683} |
| RD_003717120276_000 | computation | Reference Data From Materials Project: {formula:LaCuSn,spaceGroup:P6_3/mmc,id:mp-20024} |
| RD_003726214838_000 | computation | Reference Data From Materials Project: {formula:La2MoO6,spaceGroup:P2_1/c,id:mp-25581} |
| RD_003769641588_000 | computation | Reference Data From Materials Project: {formula:Na3Ga3(TeO6)2,spaceGroup:Ia-3d,id:mp-556143} |
| RD_003797872422_000 | computation | Reference Data From Materials Project: {formula:PtI4,spaceGroup:Pbca,id:mp-669496} |
| RD_003815169846_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_003818983087_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435} |
| RD_003824011132_000 | computation | Reference Data From Materials Project: {formula:Ta5Ga3,spaceGroup:P6_3/mcm,id:mp-30668} |
| RD_003828059942_000 | computation | Reference Data From Materials Project: {formula:SrCuH4(CO2)4,spaceGroup:P2/c,id:mp-600520} |
| RD_003830130297_000 | computation | Reference Data From Materials Project: {formula:Nd(FeGe)2,spaceGroup:I4/mmm,id:mp-20785} |
| RD_003834488667_000 | computation | Reference Data From Materials Project: {formula:Na2CrAsCO7,spaceGroup:P2_1/m,id:mp-771511} |
| RD_003874813810_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3ZnO8,spaceGroup:P2_13,id:mp-704943} |
| RD_003876511961_000 | computation | Reference Data From Materials Project: {formula:BaLa2Cl8,spaceGroup:C2/m,id:mp-771973} |
| RD_003879553410_000 | computation | Reference Data From Materials Project: {formula:LiVBO3,spaceGroup:P-6,id:mp-769817} |
| RD_003887982984_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-696746} |
| RD_003896467133_000 | computation | Reference Data From Materials Project: {formula:Na6NiO4,spaceGroup:P4_2/nmc,id:mp-763977} |
| RD_003925423483_000 | computation | Reference Data From Materials Project: {formula:SbN3(O3F)3,spaceGroup:Cmc2_1,id:mp-769338} |
| RD_003931483108_000 | computation | Reference Data From Materials Project: {formula:Ho(SiPt)2,spaceGroup:P4/nmm,id:mp-16377} |
| RD_003972473941_000 | computation | Reference Data From Materials Project: {formula:USbTe,spaceGroup:P4/nmm,id:mp-7935} |
| RD_003987768802_000 | computation | Reference Data From Materials Project: {formula:Li10Mn5Fe3O16,spaceGroup:P1,id:mp-765033} |
| RD_003996710185_000 | computation | Reference Data From Materials Project: {formula:LuNi5,spaceGroup:P6/mmm,id:mp-11491} |
| RD_004018856157_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:P-3m1,id:mp-7711} |
| RD_004021200524_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_004047913976_000 | computation | Reference Data From Materials Project: {formula:NdB6,spaceGroup:Pm-3m,id:mp-1929} |
| RD_004052075998_000 | computation | Reference Data From Materials Project: {formula:Rb2RhF6,spaceGroup:P-3m1,id:mp-22214} |
| RD_004059637869_000 | computation | Reference Data From Materials Project: {formula:PrNiSn,spaceGroup:P-62m,id:mp-22376} |
| RD_004065962086_000 | computation | Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30} |
| RD_004068687783_000 | computation | Reference Data From Materials Project: {formula:Cs2TlVF6,spaceGroup:Fm-3m,id:mp-557533} |
| RD_004071442355_000 | computation | Reference Data From Materials Project: {formula:RbUN3O11,spaceGroup:R-3c,id:mp-6330} |
| RD_004105917129_000 | computation | Reference Data From Materials Project: {formula:GdCuGe,spaceGroup:P6_3mc,id:mp-13212} |
| RD_004108963216_000 | computation | Reference Data From Materials Project: {formula:Nb5Sb4,spaceGroup:I4/m,id:mp-274} |
| RD_004115282505_000 | computation | Reference Data From Materials Project: {formula:EuZnSn,spaceGroup:Pmnb,id:mp-11040} |
| RD_004148247906_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_004157834798_000 | computation | Reference Data From Materials Project: {formula:Ba2YIrO6,spaceGroup:Fm-3m,id:mp-15888} |
| RD_004163235328_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P31c,id:mp-26725} |
| RD_004183151224_000 | computation | Reference Data From Materials Project: {formula:NiSn2H12(OF)6,spaceGroup:P-1,id:mp-735541} |
| RD_004183222229_000 | computation | Reference Data From Materials Project: {formula:CSe2S2N2(OF)3,spaceGroup:P2_1/c,id:mp-555329} |
| RD_004185803441_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806} |
| RD_004198247575_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P4_332,id:mp-762214} |
| RD_004249728889_000 | computation | Reference Data From Materials Project: {formula:Zn3(AsO4)2,spaceGroup:P2_1/c,id:mp-15483} |
| RD_004283165316_000 | computation | Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576} |
| RD_004290722042_000 | computation | Reference Data From Materials Project: {formula:NdH12S2NO12,spaceGroup:P2_1/c,id:mp-605694} |
| RD_004298718550_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_004307041044_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(NO3)2,spaceGroup:P2_13,id:mp-618375} |
| RD_004328341062_000 | computation | Reference Data From Materials Project: {formula:EuH3Pd,spaceGroup:Pm-3m,id:mp-644246} |
| RD_004399064003_000 | computation | Reference Data From Materials Project: {formula:TbNiSn,spaceGroup:Pmnb,id:mp-22299} |
| RD_004429814673_000 | computation | Reference Data From Materials Project: {formula:Zn(AuF4)2,spaceGroup:P2_1/c,id:mp-17512} |
| RD_004439537909_000 | computation | Reference Data From Materials Project: {formula:H9CSO7F3,spaceGroup:P2_1/c,id:mp-720860} |
| RD_004441164441_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-6c2,id:mp-868442} |
| RD_004475287450_000 | computation | Reference Data From Materials Project: {formula:CsBeF3,spaceGroup:Pnma,id:mp-12262} |
| RD_004475304627_000 | computation | Reference Data From Materials Project: {formula:Sr(MnSb)2,spaceGroup:P-3m1,id:mp-2968} |
| RD_004475928917_000 | computation | Reference Data From Materials Project: {formula:TiBe2Ir,spaceGroup:Fm-3m,id:mp-866139} |
| RD_004485806969_000 | computation | Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113} |
| RD_004497902485_000 | computation | Reference Data From Materials Project: {formula:Sr2CoCO3F5,spaceGroup:P2_1/c,id:mp-775735} |
| RD_004500800270_000 | computation | Reference Data From Materials Project: {formula:NiMoP,spaceGroup:P-62m,id:mp-7632} |
| RD_004512784828_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_004548087981_000 | computation | Reference Data From Materials Project: {formula:TbMgHg2,spaceGroup:Fm-3m,id:mp-867234} |
| RD_004596475513_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_066954718002_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_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_004610536019_000 | computation | Reference Data From Materials Project: {formula:Cr4Cu3Te8,spaceGroup:Imm2,id:mp-675546} |
| RD_004612856705_000 | computation | Reference Data From Materials Project: {formula:Pr2S3,spaceGroup:I-42d,id:mp-32692} |
| RD_004623226798_000 | computation | Reference Data From Materials Project: {formula:LiNbFeO4,spaceGroup:P4_322,id:mp-771803} |
| RD_004630106631_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pna2_1,id:mp-763088} |
| RD_004630641199_000 | computation | Reference Data From Materials Project: {formula:Cu(BiO2)2,spaceGroup:P4/ncc,id:mp-505042} |
| RD_004632570595_000 | computation | Reference Data From Materials Project: {formula:Li(MoO2)2,spaceGroup:Imcm,id:mp-636380} |
| RD_004647628835_000 | computation | Reference Data From Materials Project: {formula:MnZnO3,spaceGroup:Pnma,id:mp-772528} |
| RD_004661538242_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_004668221009_000 | computation | Reference Data From Materials Project: {formula:CsNiCl3,spaceGroup:P6_3/mmc,id:mp-22950} |
| RD_004693096172_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_004693678503_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO6)2,spaceGroup:F2dd,id:mp-758253} |
| RD_004696173348_000 | computation | Reference Data From Materials Project: {formula:V2CrFe,spaceGroup:Fm-3m,id:mp-865490} |
| RD_004700127617_000 | computation | Reference Data From Materials Project: {formula:TaSbO4,spaceGroup:Pnan,id:mp-647226} |
| RD_004708018241_000 | computation | Reference Data From Materials Project: {formula:K2Be(Si2O5)2,spaceGroup:P2_1/c,id:mp-557802} |
| RD_004726883998_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-504715} |
| RD_004746978253_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pn2_1a,id:mp-767672} |
| RD_004760770954_000 | computation | Reference Data From Materials Project: {formula:Be4Si2H2O9,spaceGroup:Cmc2_1,id:mp-707304} |
| RD_004803403596_000 | computation | Reference Data From Materials Project: {formula:NdSi2Rh3,spaceGroup:P6/mmm,id:mp-29742} |
| RD_004810430194_000 | computation | Reference Data From Materials Project: {formula:Ba2SrUO6,spaceGroup:P2_1/c,id:mp-14552} |
| RD_004813213344_000 | computation | Reference Data From Materials Project: {formula:NbCu(PO4)2,spaceGroup:P2_1/m,id:mp-774802} |
| RD_004824272982_000 | computation | Reference Data From Materials Project: {formula:CeSiIr,spaceGroup:P2_13,id:mp-21441} |
| RD_004831257249_000 | computation | Reference Data From Materials Project: {formula:CrFe2O5,spaceGroup:C2/c,id:mp-769927} |
| RD_004839216800_000 | computation | Reference Data From Materials Project: {formula:LaCuTeO,spaceGroup:P4/nmm,id:mp-546790} |
| RD_004870590420_000 | computation | Reference Data From Materials Project: {formula:Cs4Sn23,spaceGroup:Pm-3n,id:mp-2496} |
| RD_004882051973_000 | computation | Be 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_004898837392_000 | computation | Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980} |
| RD_004918467874_000 | computation | Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730} |
| RD_004920925059_000 | computation | Reference Data From Materials Project: {formula:LiCu2P,spaceGroup:P-3m1,id:mp-22716} |
| RD_004928876195_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2S5,spaceGroup:P2_1/c,id:mp-29284} |
| RD_004935788934_000 | computation | Reference Data From Materials Project: {formula:Co(BiO3)2,spaceGroup:P4_2/mnm,id:mp-769756} |
| RD_004943769038_000 | computation | Reference Data From Materials Project: {formula:Yb4Mn2Sn5,spaceGroup:C2/m,id:mp-567248} |
| RD_004951726842_000 | computation | Reference Data From Materials Project: {formula:KCa2Be2Al(Si2O5)6,spaceGroup:Ccc2,id:mp-693620} |
| RD_004960466473_000 | computation | Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-510} |
| RD_004975584388_000 | computation | Reference Data From Materials Project: {formula:Ba3WO6,spaceGroup:P1,id:mp-697853} |
| RD_004976191961_000 | computation | Reference Data From Materials Project: {formula:PbCN2,spaceGroup:Pmnb,id:mp-19727} |
| RD_004995630761_000 | computation | Reference Data From Materials Project: {formula:LaPb6BrO7,spaceGroup:Ccmm,id:mp-560665} |
| RD_005018859525_000 | computation | Be 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_005020329468_000 | computation | Reference Data From Materials Project: {formula:Sr4Ru3O10,spaceGroup:Ccme,id:mp-680680} |
| RD_005022550115_000 | computation | Reference Data From Materials Project: {formula:Na2SiBiCO7,spaceGroup:P2_1/m,id:mp-771168} |
| RD_005031943954_000 | computation | Reference Data From Materials Project: {formula:Li7NiOF7,spaceGroup:Cm,id:mp-766721} |
| RD_005044761690_000 | computation | Reference Data From Materials Project: {formula:CsK2CoO2,spaceGroup:I4/mmm,id:mp-554962} |
| RD_005057914788_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pm,id:mp-779958} |
| RD_005089908206_000 | computation | Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262} |
| RD_005092627236_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:Fd-3m,id:mp-754646} |
| RD_005097200336_000 | computation | Reference Data From Materials Project: {formula:Nd4Os6O19,spaceGroup:I23,id:mp-541640} |
| RD_005101070313_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-24104} |
| RD_005102048954_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626271} |
| RD_005108076044_000 | computation | Reference Data From Materials Project: {formula:K3(FeS2)2,spaceGroup:Pnma,id:mp-541447} |
| RD_005128787566_000 | computation | Reference Data From Materials Project: {formula:K3Na4Si3BF22,spaceGroup:Im2m,id:mp-581403} |
| RD_005156380613_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P2_1,id:mp-556527} |
| RD_005159003804_000 | computation | Reference Data From Materials Project: {formula:CsAg3Se2,spaceGroup:C2/m,id:mp-16234} |
| RD_005183635852_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Pm-3m,id:mp-13161} |
| RD_005196868914_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-868574} |
| RD_005198418673_000 | computation | Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043} |
| RD_005203214389_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:P-1,id:mp-32094} |
| RD_005205438812_000 | computation | Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083} |
| RD_005212382674_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_005221857857_000 | computation | Reference Data From Materials Project: {formula:FeS4N4Cl3,spaceGroup:P2_1/c,id:mp-557085} |
| RD_005226647375_000 | computation | Reference Data From Materials Project: {formula:Y7C3I6O,spaceGroup:Pmcm,id:mp-554027} |
| RD_005226974456_000 | computation | Reference Data From Materials Project: {formula:TlAuF6,spaceGroup:P4_12_12,id:mp-30308} |
| RD_005236924874_000 | computation | Reference Data From Materials Project: {formula:LiBi6B3O14,spaceGroup:P2_1/c,id:mp-778009} |
| RD_005237258980_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Fd-3m,id:mp-755044} |
| RD_005245607262_000 | computation | Reference Data From Materials Project: {formula:Nd3S2Br5,spaceGroup:Pbnm,id:mp-28297} |
| RD_005246307384_000 | computation | Reference Data From Materials Project: {formula:YbCo(BO2)5,spaceGroup:P2_1/c,id:mp-651008} |
| RD_005251650311_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co3(WO8)2,spaceGroup:Cm,id:mp-763152} |
| RD_005252803008_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_005255398578_000 | computation | Reference Data From Materials Project: {formula:CdHgO2,spaceGroup:C2/m,id:mp-9146} |
| RD_005263008523_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:C2/c,id:mp-777676} |
| RD_005277696404_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Pnam,id:mp-774567} |
| RD_005311572651_000 | computation | Reference Data From Materials Project: {formula:Pm2NiRu,spaceGroup:Fm-3m,id:mp-863717} |
| RD_005328542434_000 | computation | Reference Data From Materials Project: {formula:Tb5Sb3,spaceGroup:P6_3/mcm,id:mp-16230} |
| RD_005329947786_000 | computation | Reference Data From Materials Project: {formula:LiNbCuO4,spaceGroup:P4_322,id:mp-774473} |
| RD_005341348104_000 | computation | Reference Data From Materials Project: {formula:Ba3InRu2O9,spaceGroup:P6_3/mmc,id:mp-22352} |
| RD_005351982861_000 | computation | Reference Data From Materials Project: {formula:GaP(H2O3)2,spaceGroup:Pbca,id:mp-541857} |
| RD_005354019575_000 | computation | Reference Data From Materials Project: {formula:Th3Co3Sb4,spaceGroup:I-43d,id:mp-22708} |
| RD_005367465596_000 | computation | Reference Data From Materials Project: {formula:Sr4As2O,spaceGroup:I4/mmm,id:mp-8299} |
| RD_005374249650_000 | computation | Reference Data From Materials Project: {formula:LiZn2Pd,spaceGroup:Fm-3m,id:mp-867250} |
| RD_005382971985_000 | computation | Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467} |
| RD_005404401621_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765084} |
| RD_005425056013_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985} |
| RD_005431677413_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-763559} |
| RD_005442481932_000 | computation | Reference Data From Materials Project: {formula:Er2Zr2O7,spaceGroup:Fd-3m,id:mp-756545} |
| RD_005445116316_000 | computation | Reference Data From Materials Project: {formula:Li7Mn5O12,spaceGroup:C2,id:mp-771616} |
| RD_005454579040_000 | computation | Reference Data From Materials Project: {formula:Nd2WO6,spaceGroup:P2_12_12_1,id:mp-25180} |
| RD_005499242006_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_005504334311_000 | computation | Reference Data From Materials Project: {formula:MoH12N3O5F3,spaceGroup:P2_12_12_1,id:mp-743954} |
| RD_005518722347_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4AsO16,spaceGroup:Fd3,id:mp-770768} |
| RD_005521514605_000 | computation | Reference Data From Materials Project: {formula:Sr3AlO4F,spaceGroup:I4/mcm,id:mp-15736} |
| RD_005527365869_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg(CN)4,spaceGroup:R-3c,id:mp-619486} |
| RD_005533772743_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Pc,id:mp-849938} |
| RD_005534908271_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_648378160617_000 and ClusterEnergyAndForces_4atom_Si__TE_648378160617_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_005540434581_000 | computation | Reference Data From Materials Project: {formula:HoCuPbSe3,spaceGroup:Pmnb,id:mp-6244} |
| RD_005557514720_000 | computation | Reference Data From Materials Project: {formula:Si(Bi3O5)4,spaceGroup:I23,id:mp-23492} |
| RD_005610508814_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_005614731190_000 | computation | Reference Data From Materials Project: {formula:LiBi2(SO4)3,spaceGroup:R-3c,id:mp-759534} |
| RD_005626953330_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_005628252229_000 | computation | Reference Data From Materials Project: {formula:ReCl4,spaceGroup:P2/c,id:mp-27340} |
| RD_005637358361_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229} |
| RD_005657118686_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-570910} |
| RD_005678274591_000 | computation | Reference Data From Materials Project: {formula:ScInAg2,spaceGroup:Fm-3m,id:mp-30347} |
| RD_005705617954_000 | computation | Reference Data From Materials Project: {formula:MgV2O6,spaceGroup:C2/m,id:mp-504510} |
| RD_005712142648_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_005726908828_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768736} |
| RD_005730437034_000 | computation | Reference Data From Materials Project: {formula:NaLiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-775900} |
| RD_005731400743_000 | computation | Reference Data From Materials Project: {formula:Lu2CCl2,spaceGroup:R-3m,id:mp-573376} |
| RD_005739314486_000 | computation | Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:P2_1/c,id:mp-756852} |
| RD_005747941126_000 | computation | Reference Data From Materials Project: {formula:CoSe2,spaceGroup:Pa3,id:mp-22309} |
| RD_005755915721_000 | computation | Reference Data From Materials Project: {formula:ZrNiGe,spaceGroup:F-43m,id:mp-961662} |
| RD_005769040488_000 | computation | Reference Data From Materials Project: {formula:Li(SiNi)6,spaceGroup:P6/mmm,id:mp-15950} |
| RD_005779455211_000 | computation | SeZn 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_005785483288_000 | computation | Reference Data From Materials Project: {formula:Pr2InGe2,spaceGroup:P4/mbm,id:mp-20715} |
| RD_005788590318_000 | computation | Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437} |
| RD_005791953218_000 | computation | Reference Data From Materials Project: {formula:Mg6Ni16Ge7,spaceGroup:Fm-3m,id:mp-21725} |
| RD_005794951751_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_005808233355_000 | computation | Reference Data From Materials Project: {formula:K6Si2CuO8,spaceGroup:P-1,id:mp-560675} |
| RD_005814721139_000 | computation | Reference Data From Materials Project: {formula:PtCl3,spaceGroup:R-3,id:mp-31134} |
| RD_005847819890_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P6_3/mmc,id:mp-755318} |
| RD_005853176927_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:C2/c,id:mp-761464} |
| RD_005860764053_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:Fm-3m,id:mp-1794} |
| RD_005874056474_000 | computation | Reference Data From Materials Project: {formula:MnGaIr2,spaceGroup:Fm-3m,id:mp-865088} |
| RD_005891658704_000 | computation | Reference Data From Materials Project: {formula:Cr3HO8,spaceGroup:P2_1/m,id:mp-602355} |
| RD_005926850382_000 | computation | Reference Data From Materials Project: {formula:Ti5Nb2O14,spaceGroup:Cmmm,id:mp-758324} |
| RD_005935009292_000 | computation | Reference Data From Materials Project: {formula:CaNdZn2,spaceGroup:Fm-3m,id:mp-866220} |
| RD_005945856215_000 | computation | Reference Data From Materials Project: {formula:KErHSe2O9,spaceGroup:P-1,id:mp-722310} |
| RD_005945872528_000 | computation | Reference Data From Materials Project: {formula:Ca2In4Au3,spaceGroup:Pmcn,id:mp-630875} |
| RD_005967287148_000 | computation | Reference Data From Materials Project: {formula:SrH6C4O7,spaceGroup:C2/c,id:mp-690824} |
| RD_005980946279_000 | computation | Reference Data From Materials Project: {formula:Y3TaO7,spaceGroup:C222_1,id:mp-11321} |
| RD_006005228987_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:C2/m,id:mp-764389} |
| RD_006051229762_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl5S4Cl9,spaceGroup:Immm,id:mp-555900} |
| RD_006076179541_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2,id:mp-763039} |
| RD_006088265849_000 | computation | Reference Data From Materials Project: {formula:Ce3(CuGe)4,spaceGroup:Immm,id:mp-22623} |
| RD_006093301276_000 | computation | Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692} |
| RD_006094052100_000 | computation | Reference Data From Materials Project: {formula:Ba3NbFe3(SiO7)2,spaceGroup:P321,id:mp-565953} |
| RD_006108027766_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_006111905725_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_006115067962_000 | computation | Reference Data From Materials Project: {formula:Cr3O,spaceGroup:Pm-3n,id:mp-24897} |
| RD_006121627612_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006} |
| RD_006126277492_000 | computation | Reference Data From Materials Project: {formula:ErCuS2,spaceGroup:P2_12_12_1,id:mp-559826} |
| RD_006140277581_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe,spaceGroup:Fd-3m,id:mp-17682} |
| RD_006141494775_000 | computation | Reference Data From Materials Project: {formula:K2Ge4O9,spaceGroup:P-3c1,id:mp-560875} |
| RD_006164265842_000 | computation | Reference Data From Materials Project: {formula:DyMnO3,spaceGroup:P6_3cm,id:mp-562154} |
| RD_006173113685_000 | computation | Reference Data From Materials Project: {formula:Lu2Ge2O7,spaceGroup:P4_12_12,id:mp-8346} |
| RD_006186609505_000 | computation | Reference Data From Materials Project: {formula:GaGeRu2,spaceGroup:Fm-3m,id:mp-865895} |
| RD_006189163361_000 | computation | Reference Data From Materials Project: {formula:PrInCu2,spaceGroup:Fm-3m,id:mp-21148} |
| RD_006190279334_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Only specified "high-pressure" form. |
| RD_006213157559_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_1,id:mp-759776} |
| RD_006224225288_000 | computation | Reference Data From Materials Project: {formula:H6SN2,spaceGroup:P2_1/c,id:mp-604209} |
| RD_006249647749_000 | computation | Reference Data From Materials Project: {formula:BaTm2F8,spaceGroup:C2/m,id:mp-7693} |
| RD_006253665308_000 | computation | Reference Data From Materials Project: {formula:HgH10N2Cl4O,spaceGroup:Pbam,id:mp-780171} |
| RD_006257873260_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764453} |
| RD_006264497588_000 | computation | CTi 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_006278636387_000 | computation | Reference Data From Materials Project: {formula:LiCdPO4,spaceGroup:Pcmn,id:mp-9018} |
| RD_006294611012_000 | computation | Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P-3,id:mp-567133} |
| RD_006300426868_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974} |
| RD_006303625273_000 | computation | Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521} |
| RD_006305591556_000 | computation | OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006311978263_000 | computation | Reference Data From Materials Project: {formula:Lu2IrRh,spaceGroup:Fm-3m,id:mp-865623} |
| RD_006341341956_000 | computation | Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-673636} |
| RD_006342624848_000 | computation | Reference Data From Materials Project: {formula:Sb16Te3,spaceGroup:R-3m,id:mp-640862} |
| RD_006349063173_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849517} |
| RD_006356324017_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pc2_1b,id:mp-556605} |
| RD_006360528946_000 | computation | Reference Data From Materials Project: {formula:Li2BSbO4,spaceGroup:P2_1/c,id:mp-770654} |
| RD_006363907226_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe3(PO4)6,spaceGroup:P1,id:mp-771062} |
| RD_006374114533_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:C2,id:mp-773764} |
| RD_006396173374_000 | computation | Reference Data From Materials Project: {formula:SINOF2,spaceGroup:P2_1/c,id:mp-561001} |
| RD_006405352074_000 | computation | Reference Data From Materials Project: {formula:ErU2S3O2,spaceGroup:I4/mmm,id:mp-552802} |
| RD_006416695327_000 | computation | Reference Data From Materials Project: {formula:Ba(SmTe2)2,spaceGroup:Pmnb,id:mp-17786} |
| RD_006438706636_000 | computation | Reference Data From Materials Project: {formula:K6Cd4Sn3Se13,spaceGroup:R3m,id:mp-6296} |
| RD_006453448619_000 | computation | Reference Data From Materials Project: {formula:K3ScSi2O7,spaceGroup:P6_3/mmc,id:mp-557577} |
| RD_006461019030_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:C2/m,id:mp-766805} |
| RD_006482465793_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3/mmc,id:mp-769970} |
| RD_006507517002_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769972} |
| RD_006523257452_000 | computation | Reference Data From Materials Project: {formula:TlZnSClO4,spaceGroup:P2_1/c,id:mp-23146} |
| RD_006527490476_000 | computation | Reference Data From Materials Project: {formula:TiMn7(PO4)12,spaceGroup:P1,id:mp-778073} |
| RD_006569158945_000 | computation | Reference Data From Materials Project: {formula:V2Sb(PO4)3,spaceGroup:R-3c,id:mp-773573} |
| RD_006573401120_000 | computation | Reference Data From Materials Project: {formula:Zr7N2O11,spaceGroup:P1,id:mp-675751} |
| RD_006595318097_000 | computation | Reference Data From Materials Project: {formula:U2Mn12P7,spaceGroup:P-6,id:mp-17988} |
| RD_006605364684_000 | computation | Reference Data From Materials Project: {formula:KMo2Cl7O2,spaceGroup:C2/c,id:mp-565509} |
| RD_006607183467_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:R-3m,id:mp-753746} |
| RD_006617111351_000 | computation | Reference Data From Materials Project: {formula:Li(YSi)2,spaceGroup:P4/mbm,id:mp-7350} |
| RD_006636892025_000 | computation | Reference Data From Materials Project: {formula:CaCu,spaceGroup:P2_1/m,id:mp-30471} |
| RD_006637997659_000 | computation | Reference Data From Materials Project: {formula:Si3Ru2,spaceGroup:P-4c2,id:mp-20191} |
| RD_006643237423_000 | computation | Reference Data From Materials Project: {formula:MgB2,spaceGroup:P6/mmm,id:mp-763} |
| RD_006677581950_000 | computation | CrO in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_006692886099_000 | computation | Reference Data From Materials Project: {formula:Nd3S3N,spaceGroup:Pmnb,id:mp-554001} |
| RD_006696127725_000 | computation | Reference Data From Materials Project: {formula:Te8Ir3,spaceGroup:P-1,id:mp-32682} |
| RD_006720169482_000 | computation | Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:P321,id:mp-767252} |
| RD_006738205503_000 | computation | Reference Data From Materials Project: {formula:Nd23Cd4Rh7,spaceGroup:P6_3mc,id:mp-567916} |
| RD_006747870650_000 | computation | Reference Data From Materials Project: {formula:TiGeRu2,spaceGroup:Fm-3m,id:mp-865640} |
| RD_006764455439_000 | computation | Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340} |
| RD_006775061133_000 | computation | Reference Data From Materials Project: {formula:Na3Sr(BO2)5,spaceGroup:P-1,id:mp-6775} |
| RD_006803337041_000 | computation | Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847} |
| RD_006806494590_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_006808099226_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P4_332,id:mp-762296} |
| RD_006810410989_000 | computation | Reference Data From Materials Project: {formula:SiPd3,spaceGroup:Pbnm,id:mp-20622} |
| RD_006832545474_000 | computation | Reference Data From Materials Project: {formula:PuGa3,spaceGroup:R-3m,id:mp-22327} |
| RD_006846137999_000 | computation | Reference Data From Materials Project: {formula:LiCo5O5F,spaceGroup:P3m1,id:mp-764225} |
| RD_006846584632_000 | computation | Reference Data From Materials Project: {formula:Gd3Y5O12,spaceGroup:P1,id:mp-757331} |
| RD_006852375659_000 | computation | Reference Data From Materials Project: {formula:UTl4C3O11,spaceGroup:C2/c,id:mp-18136} |
| RD_006857385341_000 | computation | Reference Data From Materials Project: {formula:P2O5,spaceGroup:P1,id:mp-689684} |
| RD_006858470875_000 | computation | Reference Data From Materials Project: {formula:HoB2C,spaceGroup:P4_2/mbc,id:mp-15603} |
| RD_006888590076_000 | computation | Reference Data From Materials Project: {formula:Zn8Cu5,spaceGroup:I-43m,id:mp-1368} |
| RD_006910171661_000 | computation | Reference Data From Materials Project: {formula:LiY2Os,spaceGroup:Fm-3m,id:mp-862719} |
| RD_006910670418_000 | computation | Reference Data From Materials Project: {formula:LiFeP3H8O13,spaceGroup:P-1,id:mp-853255} |
| RD_006916689352_000 | computation | Reference Data From Materials Project: {formula:TbLiO2,spaceGroup:Pmcn,id:mp-7137} |
| RD_006933675938_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:Pcmn,id:mp-770936} |
| RD_006947842085_000 | computation | Reference Data From Materials Project: {formula:Tl2Te3,spaceGroup:C2/c,id:mp-29711} |
| RD_006954177881_000 | computation | Reference Data From Materials Project: {formula:Sb2ClF17,spaceGroup:P2_1/c,id:mp-559349} |
| RD_006958534426_000 | computation | Reference Data From Materials Project: {formula:Ba(CdP)2,spaceGroup:P-3m1,id:mp-8279} |
| RD_006972926714_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-23930} |
| RD_006980200349_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:R-3c,id:mp-540211} |
| RD_006988268705_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P6_3/mmc,id:mp-18407} |
| RD_006994296540_000 | computation | Reference Data From Materials Project: {formula:MgTlAs(H6O5)2,spaceGroup:Pnm2_1,id:mp-556009} |
| RD_007001823795_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007024096205_000 | computation | Reference Data From Materials Project: {formula:VPbClO3,spaceGroup:Pmcn,id:mp-566304} |
| RD_007029786559_000 | computation | Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722} |
| RD_007037358009_000 | computation | Reference Data From Materials Project: {formula:SrCrPd2,spaceGroup:F-43m,id:mp-631494} |
| RD_007041448181_000 | computation | Reference Data From Materials Project: {formula:TaH20C6N3Cl4,spaceGroup:P2_1/c,id:mp-571507} |
| RD_007062542662_000 | computation | Reference Data From Materials Project: {formula:Ba2BiRuO6,spaceGroup:P6_3/mmc,id:mp-561147} |
| RD_007066440876_000 | computation | Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:P1,id:mp-769583} |
| RD_007079145038_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:Fm-3m,id:mp-545619} |
| RD_007093747232_000 | computation | Reference Data From Materials Project: {formula:La2Rh7,spaceGroup:P6_3/mmc,id:mp-568375} |
| RD_007115515133_000 | computation | Reference Data From Materials Project: {formula:Ca2RuO4,spaceGroup:Pbca,id:mp-21466} |
| RD_007189031868_000 | computation | Reference Data From Materials Project: {formula:NdZn(BO2)5,spaceGroup:P2_1/c,id:mp-15519} |
| RD_007193110873_000 | computation | Reference Data From Materials Project: {formula:BaLa4Cu5O12,spaceGroup:P4/m,id:mp-558557} |
| RD_007195564501_000 | computation | Reference Data From Materials Project: {formula:BH7N2,spaceGroup:Pbna,id:mp-27612} |
| RD_007211691751_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-765422} |
| RD_007235464324_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O6F,spaceGroup:Fd-3m,id:mp-14560} |
| RD_007261801073_000 | computation | Reference Data From Materials Project: {formula:Li2Pt,spaceGroup:P6/mmm,id:mp-2170} |
| RD_007266928737_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P6_3/mcm,id:mp-554032} |
| RD_007269282400_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P1,id:mp-767044} |
| RD_007280376814_000 | computation | Reference Data From Materials Project: {formula:TiP2O7,spaceGroup:P2_1,id:mp-26630} |
| RD_007289039665_000 | computation | Reference Data From Materials Project: {formula:Gd3S3N,spaceGroup:Pmnb,id:mp-647096} |
| RD_007290574795_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_007307543377_000 | computation | Reference Data From Materials Project: {formula:AlAs3(SeCl)4,spaceGroup:C2/c,id:mp-567734} |
| RD_007314664425_000 | computation | Reference Data From Materials Project: {formula:Cs3Rb,spaceGroup:P6_3/mmc,id:mp-862689} |
| RD_007316791875_000 | computation | Reference Data From Materials Project: {formula:La3AgGeS7,spaceGroup:P6_3,id:mp-617632} |
| RD_007346183473_000 | computation | Reference Data From Materials Project: {formula:AcCdRh2,spaceGroup:Fm-3m,id:mp-861880} |
| RD_007349845336_000 | computation | Reference Data From Materials Project: {formula:LaNiSb,spaceGroup:P6_3/mmc,id:mp-9235} |
| RD_007371167904_000 | computation | Reference Data From Materials Project: {formula:Li6Hf2O7,spaceGroup:P2_1/c,id:mp-770805} |
| RD_007380027044_000 | computation | Reference Data From Materials Project: {formula:NaH3SO5,spaceGroup:Cc,id:mp-696347} |
| RD_007380242016_000 | computation | Reference Data From Materials Project: {formula:Cr2AgBiO8,spaceGroup:I-4,id:mp-565669} |
| RD_007389270740_000 | computation | Reference Data From Materials Project: {formula:ZrH,spaceGroup:I-4m2,id:mp-632219} |
| RD_007408514443_000 | computation | Reference Data From Materials Project: {formula:B5H8NO12,spaceGroup:C2/c,id:mp-721584} |
| RD_007439961815_000 | computation | Reference Data From Materials Project: {formula:ZrSiCuP,spaceGroup:P4/nmm,id:mp-20588} |
| RD_007445673143_000 | computation | N in AFLOW crystal prototype A_cP8_205_c (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_007446596059_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4O12,spaceGroup:P1,id:mp-764763} |
| RD_007448101636_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:Pm-3m,id:mp-14254} |
| RD_007460899689_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P4_132,id:mp-604313} |
| RD_007466656068_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-849410} |
| RD_007473213401_000 | computation | Reference Data From Materials Project: {formula:CaPt5,spaceGroup:P6/mmm,id:mp-30481} |
| RD_007480721532_000 | computation | Reference Data From Materials Project: {formula:Th(SiNi)2,spaceGroup:I4/mmm,id:mp-5682} |
| RD_007487015900_000 | computation | Reference Data From Materials Project: {formula:NaNbO2F,spaceGroup:Pbnm,id:mp-557590} |
| RD_007499975806_000 | computation | Reference Data From Materials Project: {formula:KMnRu,spaceGroup:F-43m,id:mp-631254} |
| RD_007504840626_000 | computation | Reference Data From Materials Project: {formula:Sc6Si11Ni18,spaceGroup:Immm,id:mp-570147} |
| RD_007520991798_000 | computation | Reference Data From Materials Project: {formula:KSrCO3F,spaceGroup:P-6m2,id:mp-865427} |
| RD_007533349300_000 | computation | Reference Data From Materials Project: {formula:V6F13,spaceGroup:P-1,id:mp-767323} |
| RD_007553446592_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5WO12,spaceGroup:Cm,id:mp-764894} |
| RD_007556142183_000 | computation | Reference Data From Materials Project: {formula:SmCo3B2,spaceGroup:P6/mmm,id:mp-5410} |
| RD_007574475460_000 | computation | Reference Data From Materials Project: {formula:Yb2TlPb,spaceGroup:Fm-3m,id:mp-864741} |
| RD_007578923835_000 | computation | Reference Data From Materials Project: {formula:Te6MoBr3,spaceGroup:P-1,id:mp-622262} |
| RD_007582584779_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626502} |
| RD_007608843012_000 | computation | Reference Data From Materials Project: {formula:Mn9(FeO6)4,spaceGroup:Cm,id:mp-769622} |
| RD_007631198090_000 | computation | Reference Data From Materials Project: {formula:Tm5(Ge5Rh2)2,spaceGroup:P4/mbm,id:mp-21810} |
| RD_007637387566_000 | computation | Reference Data From Materials Project: {formula:FeB2,spaceGroup:P6/mmm,id:mp-569376} |
| RD_007652750716_000 | computation | Reference Data From Materials Project: {formula:FeIr3,spaceGroup:Pm-3m,id:mp-10596} |
| RD_007657533303_000 | computation | Reference Data From Materials Project: {formula:Nd(CoP)2,spaceGroup:I4/mmm,id:mp-5622} |
| RD_007659895544_000 | computation | Reference Data From Materials Project: {formula:HoMg2,spaceGroup:P6_3/mmc,id:mp-13499} |
| RD_007679471441_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850434} |
| RD_007680420961_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Fm-3m,id:mp-12979} |
| RD_007690014982_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1,id:mp-25526} |
| RD_007735722386_000 | computation | Reference Data From Materials Project: {formula:La4Ti3O12,spaceGroup:R-3,id:mp-3249} |
| RD_007766685679_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:Fm-3m,id:mp-2597} |
| RD_007787847093_000 | computation | Reference Data From Materials Project: {formula:VCdAgO4,spaceGroup:Pcmn,id:mp-562207} |
| RD_007792659036_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:P3m1,id:mp-705824} |
| RD_007795080747_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:C2/c,id:mp-32374} |
| RD_007807007361_000 | computation | Reference Data From Materials Project: {formula:MnSb3(PO4)4,spaceGroup:Pm,id:mp-774091} |
| RD_007842614926_000 | computation | Reference Data From Materials Project: {formula:USnPt,spaceGroup:F-43m,id:mp-30848} |
| RD_007853836431_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:P-1,id:mp-760017} |
| RD_007877447877_000 | computation | Reference Data From Materials Project: {formula:BaCrP2O7,spaceGroup:P-1,id:mp-19110} |
| RD_007883590071_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-554141} |
| RD_007887393528_000 | computation | Reference Data From Materials Project: {formula:Na4TiSe4,spaceGroup:C2/c,id:mp-505798} |
| RD_007896365846_000 | computation | Reference Data From Materials Project: {formula:UGePt,spaceGroup:Imm2,id:mp-22065} |
| RD_007897310920_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:F-43m,id:mp-550759} |
| RD_007905305725_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P-1,id:mp-868642} |
| RD_007915855016_000 | computation | Reference Data From Materials Project: {formula:Li2CdSiO4,spaceGroup:Pcmn,id:mp-557293} |
| RD_007915865632_000 | computation | Reference Data From Materials Project: {formula:HoPbAu,spaceGroup:F-43m,id:mp-30389} |
| RD_007928370729_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_422,id:mp-557562} |
| RD_007954218687_000 | computation | Reference Data From Materials Project: {formula:Sc(CoSi)2,spaceGroup:I4/mmm,id:mp-4131} |
| RD_007960378338_000 | computation | Reference Data From Materials Project: {formula:Sc2AgHg,spaceGroup:Fm-3m,id:mp-862702} |
| RD_007969655156_000 | computation | Reference Data From Materials Project: {formula:RbK2BiSe3,spaceGroup:P2_13,id:mp-621964} |
| RD_007970657427_000 | computation | Reference Data From Materials Project: {formula:Rb2SrP2O7,spaceGroup:C2/c,id:mp-14354} |
| RD_007975002903_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe4O9,spaceGroup:P1,id:mp-691136} |
| RD_007979773000_000 | computation | Ti 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_007984608673_000 | computation | Reference Data From Materials Project: {formula:SrMn2Si,spaceGroup:F-43m,id:mp-631376} |
| RD_007991198402_000 | computation | Reference Data From Materials Project: {formula:Sr5U5O18,spaceGroup:P-1,id:mp-675076} |
| RD_008007490149_000 | computation | Reference Data From Materials Project: {formula:Li4H6Ru,spaceGroup:R-3c,id:mp-642847} |
| RD_008018938700_000 | computation | Reference Data From Materials Project: {formula:MgV2(CuO4)2,spaceGroup:P2_1/c,id:mp-566620} |
| RD_008050801854_000 | computation | Reference Data From Materials Project: {formula:LiMnP2(HO4)2,spaceGroup:P22_12_1,id:mp-781687} |
| RD_008057287732_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008060385494_000 | computation | Reference Data From Materials Project: {formula:LaInHg2,spaceGroup:Fm-3m,id:mp-867979} |
| RD_008070217623_000 | computation | Reference Data From Materials Project: {formula:Li2B4H4O9,spaceGroup:P-1,id:mp-604459} |
| RD_008074406260_000 | computation | Reference Data From Materials Project: {formula:Sr2FeClO3,spaceGroup:P4/nmm,id:mp-630641} |
| RD_008094477195_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Pmnb,id:mp-10464} |
| RD_008103032953_000 | computation | Reference Data From Materials Project: {formula:ErAl9(Fe2Si3)2,spaceGroup:P4_2/nmc,id:mp-569739} |
| RD_008113218677_000 | computation | Reference Data From Materials Project: {formula:KNaP2H2O7,spaceGroup:P-1,id:mp-504943} |
| RD_008142169188_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_008156970208_000 | computation | Reference Data From Materials Project: {formula:BePH4NO4,spaceGroup:P2_1cn,id:mp-24473} |
| RD_008172830828_000 | computation | Reference Data From Materials Project: {formula:Li3RuO4,spaceGroup:P2/c,id:mp-37692} |
| RD_008176066925_000 | computation | Reference Data From Materials Project: {formula:Sr2IrO4,spaceGroup:P1,id:mp-677396} |
| RD_008179202376_000 | computation | Reference Data From Materials Project: {formula:Cr2Ag2O7,spaceGroup:P-1,id:mp-627414} |
| RD_008181693259_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008186037883_000 | computation | Reference Data From Materials Project: {formula:VPt,spaceGroup:P4/mmm,id:mp-2678} |
| RD_008189414580_000 | computation | Reference Data From Materials Project: {formula:Os3C10(BrO5)2,spaceGroup:Cc,id:mp-680415} |
| RD_008190994485_000 | computation | Reference Data From Materials Project: {formula:B4Rh5,spaceGroup:P6_3/mmc,id:mp-567926} |
| RD_008195998920_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P2_1/c,id:mp-767483} |
| RD_008220215819_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd(PSe3)2,spaceGroup:P2_1/c,id:mp-541897} |
| RD_008236529323_000 | computation | Reference Data From Materials Project: {formula:Eu2Zr2O7,spaceGroup:Fd-3m,id:mp-685944} |
| RD_008245740032_000 | computation | Reference Data From Materials Project: {formula:Cs2CrCl4,spaceGroup:I4/mmm,id:mp-28497} |
| RD_008251824203_000 | computation | Reference Data From Materials Project: {formula:Np,spaceGroup:Pmcn,id:mp-11534} |
| RD_008259736485_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl5S4Br9,spaceGroup:Immm,id:mp-558099} |
| RD_008264471937_000 | computation | Reference Data From Materials Project: {formula:LaCoTe,spaceGroup:F-43m,id:mp-961695} |
| RD_008285466337_000 | computation | Reference Data From Materials Project: {formula:Ca3TlN,spaceGroup:Pm-3m,id:mp-10554} |
| RD_008295895993_000 | computation | Reference Data From Materials Project: {formula:Gd2TeO2,spaceGroup:I4/mmm,id:mp-16035} |
| RD_008297322485_000 | computation | Reference Data From Materials Project: {formula:Na4CuP6(H4O11)2,spaceGroup:P-1,id:mp-707247} |
| RD_008329773242_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P-42_1m,id:mp-765934} |
| RD_008334993855_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmmm,id:mp-560998} |
| RD_008353025148_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:Fm-3m,id:mp-7163} |
| RD_008361619588_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_008369339404_000 | computation | Reference Data From Materials Project: {formula:Ti3Cr3(SbO8)2,spaceGroup:P1,id:mp-770891} |
| RD_008375264463_000 | computation | Reference Data From Materials Project: {formula:LiV5F11,spaceGroup:P2_1/c,id:mp-765380} |
| RD_008381545852_000 | computation | Reference Data From Materials Project: {formula:Na8TiO6,spaceGroup:P6_3cm,id:mp-764647} |
| RD_008398031087_000 | computation | Reference Data From Materials Project: {formula:Sb2Se3,spaceGroup:Pmcn,id:mp-672706} |
| RD_008418458517_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_850385542888_000 and ClusterEnergyAndForces_6atom_Si__TE_850385542888_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_008423244091_000 | computation | Reference Data From Materials Project: {formula:KSbO2,spaceGroup:C2/c,id:mp-10417} |
| RD_008424095183_000 | computation | Reference Data From Materials Project: {formula:Ge2Pt3,spaceGroup:Cmcm,id:mp-20576} |
| RD_008425786147_000 | computation | Reference Data From Materials Project: {formula:Na26Cd141,spaceGroup:P6/mmm,id:mp-680434} |
| RD_008437003860_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-639512} |
| RD_008443450058_000 | computation | Reference Data From Materials Project: {formula:K6CdO4,spaceGroup:P6_3mc,id:mp-17161} |
| RD_008463005570_000 | computation | Reference Data From Materials Project: {formula:NdMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13221} |
| RD_008469057396_000 | computation | Reference Data From Materials Project: {formula:La5AgS8,spaceGroup:I-4,id:mp-37478} |
| RD_008473610939_000 | computation | Reference Data From Materials Project: {formula:ScCoTe,spaceGroup:F-43m,id:mp-961678} |
| RD_008477402426_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-557004} |
| RD_008498000107_000 | computation | Reference Data From Materials Project: {formula:V3Sb(PO4)4,spaceGroup:Pm,id:mp-774131} |
| RD_008518137507_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_632487195837_000 and ClusterEnergyAndForces_3atom_Si__TE_632487195837_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_008525604184_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:P2_1/c,id:mp-619071} |
| RD_008534741111_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008536820430_000 | computation | Reference Data From Materials Project: {formula:Na3Bi,spaceGroup:P6_3/mmc,id:mp-27838} |
| RD_008538808623_000 | computation | Reference Data From Materials Project: {formula:ZrU9O20,spaceGroup:P-1,id:mp-766289} |
| RD_008541136939_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)2,spaceGroup:Pc,id:mp-768319} |
| RD_008547850196_000 | computation | Reference Data From Materials Project: {formula:CuPH6NO5,spaceGroup:P2_1/c,id:mp-733866} |
| RD_008564584393_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P2/c,id:mp-765384} |
| RD_008590652518_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Cu3O16,spaceGroup:Cm,id:mp-771929} |
| RD_008595597643_000 | computation | Reference Data From Materials Project: {formula:TbNiGe,spaceGroup:Pmnb,id:mp-21424} |
| RD_008623118374_000 | computation | Reference Data From Materials Project: {formula:ErRh,spaceGroup:Pm-3m,id:mp-2381} |
| RD_008627903651_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_471170872203_000 and ClusterEnergyAndForces_6atom_Si__TE_471170872203_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_008667896109_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb,spaceGroup:P6_3/mmc,id:mp-16319} |
| RD_008677795446_000 | computation | Reference Data From Materials Project: {formula:TmIr,spaceGroup:Pm-3m,id:mp-11483} |
| RD_008679648064_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Ccmm,id:mp-4699} |
| RD_008692483675_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:Fm-3m,id:mp-623532} |
| RD_008706562958_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Co, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-102) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_008758834961_000 | computation | Reference Data From Materials Project: {formula:YbNiB4,spaceGroup:Pmcb,id:mp-21181} |
| RD_008759522287_000 | computation | Reference Data From Materials Project: {formula:CsLiH4SO5,spaceGroup:Cm,id:mp-755891} |
| RD_008775818467_000 | computation | Reference Data From Materials Project: {formula:MgBeAl4O8,spaceGroup:P6_3mc,id:mp-554364} |
| RD_008780359367_000 | computation | Reference Data From Materials Project: {formula:LuInAu2,spaceGroup:Fm-3m,id:mp-30393} |
| RD_008787067850_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-643063} |
| RD_008801756228_000 | computation | Reference Data From Materials Project: {formula:BaCN2,spaceGroup:R-3c,id:mp-28898} |
| RD_008841162000_000 | computation | Sn in AFLOW crystal prototype A_tI2_139_a (alpha-Pa). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008841302148_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:Pm-3m,id:mp-554601} |
| RD_008843431427_000 | computation | Reference Data From Materials Project: {formula:Sr2SnS3F2,spaceGroup:Pnam,id:mp-17676} |
| RD_008876287318_000 | computation | Reference Data From Materials Project: {formula:LiCo7O7F,spaceGroup:P3m1,id:mp-764039} |
| RD_008909534564_000 | computation | Reference Data From Materials Project: {formula:LiIn2Rh,spaceGroup:Fm-3m,id:mp-13396} |
| RD_008910261698_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571593} |
| RD_008921019272_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_008923688826_000 | computation | Reference Data From Materials Project: {formula:Na3AlP2,spaceGroup:Imcb,id:mp-5122} |
| RD_008930149672_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(SiO4)2,spaceGroup:P1,id:mp-850240} |
| RD_008932274660_000 | computation | Reference Data From Materials Project: {formula:Y3Se4,spaceGroup:C2/m,id:mp-32727} |
| RD_009008680875_000 | computation | Reference Data From Materials Project: {formula:CeMgGa,spaceGroup:P-62m,id:mp-21375} |
| RD_009031508016_000 | computation | Reference Data From Materials Project: {formula:Ba4Ge20Au3,spaceGroup:Pm-3n,id:mp-21839} |
| RD_009037160345_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P-3m1,id:mp-617} |
| RD_009043207217_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P4_2/mnm,id:mp-850148} |
| RD_009056026705_000 | computation | Reference Data From Materials Project: {formula:CsUCrO6,spaceGroup:P2_1/c,id:mp-697804} |
| RD_009056604373_000 | computation | Reference Data From Materials Project: {formula:Li4V2Co3Sn3O16,spaceGroup:Cm,id:mp-778338} |
| RD_009073043102_000 | computation | Reference Data From Materials Project: {formula:CsCeSiSe4,spaceGroup:P2_12_12_1,id:mp-573969} |
| RD_009085138910_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4O8,spaceGroup:C2/m,id:mp-769728} |
| RD_009090689475_000 | computation | P in AFLOW crystal prototype A_aP24_2_12i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_009110230782_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:C2/c,id:mp-585297} |
| RD_009112219965_000 | computation | Reference Data From Materials Project: {formula:Ti2Bi2O7,spaceGroup:Fd-3m,id:mp-559482} |
| RD_009123401781_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Cmcm,id:mp-9516} |
| RD_009142371833_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:Pnma,id:mp-780337} |
| RD_009149812631_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_165463712608_000 and ClusterEnergyAndForces_6atom_Si__TE_165463712608_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_009153272626_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Fm-3m,id:mp-2229} |
| RD_009153335086_000 | computation | Reference Data From Materials Project: {formula:CuSnRh2,spaceGroup:Fm-3m,id:mp-30595} |
| RD_009174551241_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:I-43m,id:mp-561543} |
| RD_009180864861_000 | computation | Reference Data From Materials Project: {formula:Cu2HgI4,spaceGroup:I-42m,id:mp-23353} |
| RD_009208292726_000 | computation | Reference Data From Materials Project: {formula:Dy(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-866032} |
| RD_009224519654_000 | computation | Reference Data From Materials Project: {formula:Ba5(Ga3O7)2,spaceGroup:Cmc2_1,id:mp-771208} |
| RD_009240873060_000 | computation | Reference Data From Materials Project: {formula:FeSeBr7,spaceGroup:Pc,id:mp-607953} |
| RD_009255016051_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-773541} |
| RD_009265710777_000 | computation | Reference Data From Materials Project: {formula:KV(CuS2)2,spaceGroup:Cc2m,id:mp-6376} |
| RD_009285424251_000 | computation | Reference Data From Materials Project: {formula:ErTaO4,spaceGroup:C2/c,id:mp-5503} |
| RD_009295210411_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009297077484_000 | computation | Reference Data From Materials Project: {formula:Na4Co2O5,spaceGroup:P2_1/c,id:mp-779871} |
| RD_009315640634_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2,id:mp-556662} |
| RD_009324514707_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:C2mm,id:mp-779244} |
| RD_009360310589_000 | computation | Reference Data From Materials Project: {formula:CsTiF4,spaceGroup:P4/nmm,id:mp-504701} |
| RD_009382964122_000 | computation | Reference Data From Materials Project: {formula:Mg(CoGe)6,spaceGroup:P6/mmm,id:mp-12398} |
| RD_009411003886_000 | computation | Reference Data From Materials Project: {formula:Li4B2O5,spaceGroup:C2/c,id:mp-768884} |
| RD_009424384841_000 | computation | Reference Data From Materials Project: {formula:Li6CoCl8,spaceGroup:Fm-3m,id:mp-505391} |
| RD_009451718620_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe14B,spaceGroup:P4_2/mnm,id:mp-616958} |
| RD_009454922046_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:P4_2/mnm,id:mp-756389} |
| RD_009457114346_000 | computation | Reference Data From Materials Project: {formula:Nb3Co2Si,spaceGroup:Fd-3m,id:mp-505627} |
| RD_009482189613_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P1,id:mp-763523} |
| RD_009494750755_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_009510366606_000 | computation | TeZn in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009511465618_000 | computation | Reference Data From Materials Project: {formula:K3CO3F,spaceGroup:R-3c,id:mp-8773} |
| RD_009511547861_000 | computation | Reference Data From Materials Project: {formula:CoWO4,spaceGroup:P2/c,id:mp-19092} |
| RD_009543654382_000 | computation | Reference Data From Materials Project: {formula:Dy5Ti5O17,spaceGroup:Pmn2_1,id:mp-778274} |
| RD_009546554769_000 | computation | Reference Data From Materials Project: {formula:Sr5Ta4O15,spaceGroup:P-3m1,id:mp-769297} |
| RD_009551852420_000 | computation | Reference Data From Materials Project: {formula:TmSnAu,spaceGroup:P6_3mc,id:mp-16741} |
| RD_009561224502_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-868420} |
| RD_009564302111_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Pnmb,id:mp-35735} |
| RD_009564523740_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_009577742404_000 | computation | Reference Data From Materials Project: {formula:Er3CrB7,spaceGroup:Cmcm,id:mp-14503} |
| RD_009579918559_000 | computation | Reference Data From Materials Project: {formula:TaPO5,spaceGroup:P2_1/m,id:mp-541740} |
| RD_009581727976_000 | computation | Reference Data From Materials Project: {formula:Li13(FeO6)2,spaceGroup:P1,id:mp-763678} |
| RD_009606606567_000 | computation | Reference Data From Materials Project: {formula:Yb2(ZnGe)3,spaceGroup:C2/m,id:mp-569434} |
| RD_009611148687_000 | computation | Reference Data From Materials Project: {formula:AlAgB,spaceGroup:F-43m,id:mp-631568} |
| RD_009636968769_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_009637071783_000 | computation | Reference Data From Materials Project: {formula:Sc2AlSi2,spaceGroup:P4/mbm,id:mp-10676} |
| RD_009642483681_000 | computation | Reference Data From Materials Project: {formula:La7Ni3,spaceGroup:P6_3mc,id:mp-573855} |
| RD_009649419248_000 | computation | Reference Data From Materials Project: {formula:YBi,spaceGroup:Fm-3m,id:mp-23241} |
| RD_009659536478_000 | computation | Reference Data From Materials Project: {formula:Rb3AuO,spaceGroup:Pm-3m,id:mp-4405} |
| RD_009661435216_000 | computation | Reference Data From Materials Project: {formula:U2Fe2Sn,spaceGroup:P4/mbm,id:mp-21357} |
| RD_009668142089_000 | computation | Reference Data From Materials Project: {formula:NaSm(PS3)2,spaceGroup:P2_1/c,id:mp-561232} |
| RD_009675615217_000 | computation | Reference Data From Materials Project: {formula:KBiF4,spaceGroup:Fd-3m,id:mp-581857} |
| RD_009678156948_000 | computation | Reference Data From Materials Project: {formula:NdCoO3,spaceGroup:Pnam,id:mp-24882} |
| RD_009686474097_000 | computation | Reference Data From Materials Project: {formula:Dy2S3,spaceGroup:I-42d,id:mp-32826} |
| RD_009694642714_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764483} |
| RD_009705617064_000 | computation | Reference Data From Materials Project: {formula:Y2SO2,spaceGroup:P-3m1,id:mp-12894} |
| RD_009715441318_000 | computation | Reference Data From Materials Project: {formula:Nd2In,spaceGroup:P6_3/mmc,id:mp-21295} |
| RD_009724712736_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_009738345833_000 | computation | Reference Data From Materials Project: {formula:BaIrO3,spaceGroup:C2/m,id:mp-542897} |
| RD_009745528410_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6_3/mmc,id:mp-11284} |
| RD_009752500020_000 | computation | Reference Data From Materials Project: {formula:Sm2B5,spaceGroup:P2_1/c,id:mp-570421} |
| RD_009754626219_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:Cc,id:mp-776749} |
| RD_009787518381_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Im-3m,id:mp-22692} |
| RD_009823710961_000 | computation | Reference Data From Materials Project: {formula:ThRu3C,spaceGroup:Pm-3m,id:mp-22394} |
| RD_009835853383_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)5,spaceGroup:P2_1/c,id:mp-684537} |
| RD_009853028014_000 | computation | Reference Data From Materials Project: {formula:RbLi7(NiO3)2,spaceGroup:C2/m,id:mp-769676} |
| RD_009853740754_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:I-4m2,id:mp-766953} |
| RD_009856147399_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:Fm-3m,id:mp-2074} |
| RD_009867261605_000 | computation | Reference Data From Materials Project: {formula:NaVF3,spaceGroup:Pm-3m,id:mp-555391} |
| RD_009876247484_000 | computation | Reference Data From Materials Project: {formula:RbAl(SO10)2,spaceGroup:Pa3,id:mp-795584} |
| RD_009899871131_000 | computation | Reference Data From Materials Project: {formula:Dy5C2I9,spaceGroup:P2_1/c,id:mp-570607} |
| RD_009907538514_000 | computation | Reference Data From Materials Project: {formula:LiSc2Pt,spaceGroup:Fm-3m,id:mp-865444} |
| RD_009910369490_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pcmn,id:mp-18997} |
| RD_009912060496_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:I23,id:mp-754191} |
| RD_009916540785_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Cc,id:mp-764358} |
| RD_009920024007_000 | computation | Reference Data From Materials Project: {formula:BaLa2Br8,spaceGroup:P2/c,id:mp-771981} |
| RD_009923981401_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-13480} |
| RD_009926741779_000 | computation | Reference Data From Materials Project: {formula:CdTeMoO6,spaceGroup:P-42_1m,id:mp-565932} |
| RD_009944225712_000 | computation | Reference Data From Materials Project: {formula:La3CuSnS7,spaceGroup:P6_3,id:mp-510566} |
| RD_009948493473_000 | computation | Reference Data From Materials Project: {formula:Ge2Te5As2,spaceGroup:P-3m1,id:mp-14791} |
| RD_009960967005_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:P-1,id:mp-560049} |
| RD_009972762303_000 | computation | Reference Data From Materials Project: {formula:NaAcAu2,spaceGroup:Fm-3m,id:mp-864803} |
| RD_009996662568_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:C2/m,id:mp-32081} |
| RD_010001486295_000 | computation | Reference Data From Materials Project: {formula:LiSb(TeO4)3,spaceGroup:P2,id:mp-761825} |
| RD_010015961914_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_010017750733_000 | computation | Reference Data From Materials Project: {formula:TmSnRh,spaceGroup:P-62m,id:mp-11974} |
| RD_010017828023_000 | computation | Reference Data From Materials Project: {formula:Nd(SiPt)2,spaceGroup:I4/mmm,id:mp-20950} |
| RD_010066141099_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P1,id:mp-775445} |
| RD_010077831295_000 | computation | Reference Data From Materials Project: {formula:NaV(GeO3)2,spaceGroup:C2/c,id:mp-565634} |
| RD_010086093825_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568735} |
| RD_010143326858_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:F-43m,id:mp-1190} |
| RD_010158662824_000 | computation | Reference Data From Materials Project: {formula:Cs7Au5O2,spaceGroup:Immm,id:mp-510075} |
| RD_010158679080_000 | computation | Reference Data From Materials Project: {formula:InP2H4NO8,spaceGroup:P2_1/c,id:mp-698151} |
| RD_010163104385_000 | computation | Reference Data From Materials Project: {formula:Mo(PO4)2,spaceGroup:P2_12_12_1,id:mp-32056} |
| RD_010163360050_000 | computation | Reference Data From Materials Project: {formula:NaMgPb2,spaceGroup:Fm-3m,id:mp-865107} |
| RD_010189589403_000 | computation | Reference Data From Materials Project: {formula:K2Pr4Cl9O2,spaceGroup:P2_1/m,id:mp-558801} |
| RD_010223664106_000 | computation | Reference Data From Materials Project: {formula:Co21O40,spaceGroup:I-4,id:mp-851287} |
| RD_010229039113_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:C2/c,id:mp-19658} |
| RD_010237178850_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_010252043089_000 | computation | Reference Data From Materials Project: {formula:CoB12H28(NO15)2,spaceGroup:P-1,id:mp-735475} |
| RD_010254174370_000 | computation | Reference Data From Materials Project: {formula:Gd3Al5O12,spaceGroup:Ia-3d,id:mp-14133} |
| RD_010261501771_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010266913262_000 | computation | Reference Data From Materials Project: {formula:YbSiAg,spaceGroup:P-62m,id:mp-16241} |
| RD_010289932500_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-924130} |
| RD_010302793241_000 | computation | Reference Data From Materials Project: {formula:HfSb2,spaceGroup:Pmnn,id:mp-2180} |
| RD_010302848173_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_010310192170_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(NCl)6,spaceGroup:Pa3,id:mp-24447} |
| RD_010337553401_000 | computation | Reference Data From Materials Project: {formula:AcMg,spaceGroup:Pm-3m,id:mp-866286} |
| RD_010389997213_000 | computation | Reference Data From Materials Project: {formula:CdSnO3,spaceGroup:Pbnm,id:mp-849371} |
| RD_010390381071_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pnma,id:mp-777702} |
| RD_010418395342_000 | computation | Reference Data From Materials Project: {formula:ScCu,spaceGroup:Pm-3m,id:mp-1169} |
| RD_010431354403_000 | computation | Reference Data From Materials Project: {formula:Sr5(SnP3)2,spaceGroup:Pmcb,id:mp-18458} |
| RD_010435049455_000 | computation | Reference Data From Materials Project: {formula:SnF2,spaceGroup:C2/c,id:mp-2843} |
| RD_010487081603_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010489641209_000 | computation | Reference Data From Materials Project: {formula:Co3Se4,spaceGroup:C2/m,id:mp-11800} |
| RD_010491938326_000 | computation | Reference Data From Materials Project: {formula:TiF3,spaceGroup:C2/m,id:mp-634867} |
| RD_010492603632_000 | computation | Reference Data From Materials Project: {formula:Ag15P4S16Cl3,spaceGroup:I-43d,id:mp-560328} |
| RD_010492688148_000 | computation | Reference Data From Materials Project: {formula:SmAsPd,spaceGroup:P6_3mc,id:mp-8951} |
| RD_010520468227_000 | computation | Reference Data From Materials Project: {formula:Nb6Tl3SBr17,spaceGroup:C2/c,id:mp-680340} |
| RD_010536849607_000 | computation | AgPt 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_010553411676_000 | computation | Reference Data From Materials Project: {formula:K2S,spaceGroup:P6_3/mmc,id:mp-559278} |
| RD_010563603079_000 | computation | Reference Data From Materials Project: {formula:NaPH3NO3,spaceGroup:P6_3,id:mp-632684} |
| RD_010572063051_000 | computation | Reference Data From Materials Project: {formula:GaCuSe2,spaceGroup:I-42d,id:mp-4840} |
| RD_010579519888_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010583615301_000 | computation | Reference Data From Materials Project: {formula:SnAu,spaceGroup:P6_3/mmc,id:mp-1775} |
| RD_010596318367_000 | computation | Reference Data From Materials Project: {formula:Er2Tc2O7,spaceGroup:Fd-3m,id:mp-557806} |
| RD_010627199993_000 | computation | Reference Data From Materials Project: {formula:SrLiLa7Fe3O16,spaceGroup:P4mm,id:mp-779957} |
| RD_010632835607_000 | computation | Reference Data From Materials Project: {formula:Lu2B4O9,spaceGroup:P-1,id:mp-772781} |
| RD_010647580217_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P1,id:mp-757797} |
| RD_010667644415_000 | computation | Reference Data From Materials Project: {formula:Sm3MnAlS7,spaceGroup:P6_3,id:mp-867965} |
| RD_010676683883_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010679050496_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni3(WO8)2,spaceGroup:Cm,id:mp-772358} |
| RD_010689042003_000 | computation | Reference Data From Materials Project: {formula:Li4Co3O3F4,spaceGroup:I4/mmm,id:mp-763954} |
| RD_010745597281_000 | computation | Reference Data From Materials Project: {formula:Tl2SnCl6,spaceGroup:Fm-3m,id:mp-27832} |
| RD_010753947544_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P-1,id:mp-780548} |
| RD_010778381937_000 | computation | Reference Data From Materials Project: {formula:Pu2Co17,spaceGroup:P6_3/mmc,id:mp-568820} |
| RD_010790342649_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_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_010792026029_000 | computation | Reference Data From Materials Project: {formula:U4Si6Tc7,spaceGroup:Im-3m,id:mp-20471} |
| RD_010796726918_000 | computation | Reference Data From Materials Project: {formula:HoGeAu,spaceGroup:F-43m,id:mp-13308} |
| RD_010808609718_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19535} |
| RD_010812526584_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8635) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_010836980992_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:C2/m,id:mp-760655} |
| RD_010844659481_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_010871825583_000 | computation | Reference Data From Materials Project: {formula:CsTm2Cu3Se5,spaceGroup:Cmcm,id:mp-581749} |
| RD_010873429509_000 | computation | Reference Data From Materials Project: {formula:Tm8Ga3Co,spaceGroup:P6_3mc,id:mp-540856} |
| RD_010902625574_000 | computation | Reference Data From Materials Project: {formula:Co(ReO4)2,spaceGroup:P-3m1,id:mp-31516} |
| RD_010939331945_000 | computation | Reference Data From Materials Project: {formula:Y14(InRh)3,spaceGroup:P4_2/nmc,id:mp-646110} |
| RD_010947090794_000 | computation | Reference Data From Materials Project: {formula:RbUAgS3,spaceGroup:Cmcm,id:mp-13350} |
| RD_010958530305_000 | computation | Reference Data From Materials Project: {formula:K3VSO3,spaceGroup:P2_1/m,id:mp-565879} |
| RD_010965065983_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:P1,id:mp-779361} |
| RD_010965985021_000 | computation | Reference Data From Materials Project: {formula:NdAgAs2,spaceGroup:P4/nmm,id:mp-10816} |
| RD_010975046291_000 | computation | OZn 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_010993673133_000 | computation | Reference Data From Materials Project: {formula:NaCe4I7N2,spaceGroup:Pc2_1n,id:mp-646565} |
| RD_011020308252_000 | computation | Reference Data From Materials Project: {formula:Co3(P2O7)2,spaceGroup:P-1,id:mp-767437} |
| RD_011037824528_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Fd-3m,id:mp-510605} |
| RD_011056136124_000 | computation | Reference Data From Materials Project: {formula:Pm2LiSi,spaceGroup:Fm-3m,id:mp-863697} |
| RD_011060520927_000 | computation | Reference Data From Materials Project: {formula:Na3PH22(SO4)3,spaceGroup:Pna2_1,id:mp-761853} |
| RD_011060806617_000 | computation | Reference Data From Materials Project: {formula:Sc2AgAu,spaceGroup:Fm-3m,id:mp-862703} |
| RD_011069220762_000 | computation | Reference Data From Materials Project: {formula:Pr5O9,spaceGroup:P2_1/c,id:mp-559956} |
| RD_011077822179_000 | computation | Reference Data From Materials Project: {formula:Fe19Co5O32,spaceGroup:C2/m,id:mp-762884} |
| RD_011083199093_000 | computation | Reference Data From Materials Project: {formula:As2Ir,spaceGroup:P2_1/c,id:mp-15649} |
| RD_011093350245_000 | computation | Reference Data From Materials Project: {formula:FeCu2H21(O5F4)2,spaceGroup:P1,id:mp-40573} |
| RD_011110713854_000 | computation | Reference Data From Materials Project: {formula:Mo4P7O24,spaceGroup:P-1,id:mp-32099} |
| RD_011115455506_000 | computation | Reference Data From Materials Project: {formula:Li4TiCr5O12,spaceGroup:P-1,id:mp-765301} |
| RD_011117504842_000 | computation | Reference Data From Materials Project: {formula:K6Ge2O7,spaceGroup:Pc,id:mp-5116} |
| RD_011131703368_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3SbO8,spaceGroup:R-3m,id:mp-772577} |
| RD_011143059993_000 | computation | Reference Data From Materials Project: {formula:K3Na3TeP6(HO4)6,spaceGroup:C2/c,id:mp-707985} |
| RD_011143875072_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P1,id:mp-767970} |
| RD_011165643897_000 | computation | Reference Data From Materials Project: {formula:K2WO4,spaceGroup:P2_1/c,id:mp-772367} |
| RD_011166216053_000 | computation | Reference Data From Materials Project: {formula:CrO2,spaceGroup:Pmnn,id:mp-715488} |
| RD_011168004754_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-763026} |
| RD_011191797163_000 | computation | Reference Data From Materials Project: {formula:Na4Si23,spaceGroup:Pm-3n,id:mp-186} |
| RD_011192665235_000 | computation | Reference Data From Materials Project: {formula:Li2Si4(NiO4)3,spaceGroup:Pnma,id:mp-850495} |
| RD_011199295802_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-778750} |
| RD_011204016099_000 | computation | Reference Data From Materials Project: {formula:TmBRh3,spaceGroup:Pm-3m,id:mp-5438} |
| RD_011212966275_000 | computation | Reference Data From Materials Project: {formula:Li6CrNiP2(CO7)2,spaceGroup:Pm,id:mp-767290} |
| RD_011217356474_000 | computation | Reference Data From Materials Project: {formula:ZrO,spaceGroup:Fm-3m,id:mp-10197} |
| RD_011227102877_000 | computation | Reference Data From Materials Project: {formula:Ta6Fe16Si7,spaceGroup:Fm-3m,id:mp-542996} |
| RD_011238808074_000 | computation | Reference Data From Materials Project: {formula:Mn5Pb(SO4)6,spaceGroup:P-3,id:mp-579561} |
| RD_011255944207_000 | computation | Reference Data From Materials Project: {formula:YbZnSn,spaceGroup:P6_3mc,id:mp-11831} |
| RD_011257510138_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF)2,spaceGroup:P2_1/c,id:mp-767081} |
| RD_011261112142_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_011264855501_000 | computation | Reference Data From Materials Project: {formula:Sr2CoReO6,spaceGroup:I4/m,id:mp-31515} |
| RD_011265377106_000 | computation | Reference Data From Materials Project: {formula:Pr30Ti24Se58I8O25,spaceGroup:Fm-3m,id:mp-556938} |
| RD_011278422140_000 | computation | Reference Data From Materials Project: {formula:PmAg3,spaceGroup:Fm-3m,id:mp-862878} |
| RD_011287080702_000 | computation | Reference Data From Materials Project: {formula:TbGa3,spaceGroup:P6_3/mmc,id:mp-867246} |
| RD_011320766307_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-673023} |
| RD_011326349246_000 | computation | Reference Data From Materials Project: {formula:NaH3O2,spaceGroup:P2_1/c,id:mp-625391} |
| RD_011328531424_000 | computation | Reference Data From Materials Project: {formula:KNaThF6,spaceGroup:P-3,id:mp-556741} |
| RD_011335564536_000 | computation | Reference Data From Materials Project: {formula:SmAlSi,spaceGroup:I4_1md,id:mp-12804} |
| RD_011336755224_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SiO3)2,spaceGroup:C2/c,id:mp-763389} |
| RD_011369613727_000 | computation | CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f (B2Pd5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011401106942_000 | computation | Reference Data From Materials Project: {formula:Th(PS3)2,spaceGroup:P4_2/m,id:mp-14249} |
| RD_011408536759_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3ZnO8,spaceGroup:P2_13,id:mp-774797} |
| RD_011412271837_000 | computation | Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610} |
| RD_011422812287_000 | computation | Reference Data From Materials Project: {formula:ZnCdPt2,spaceGroup:P4/mmm,id:mp-30493} |
| RD_011425959527_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-3m1,id:mp-10228} |
| RD_011465753748_000 | computation | Reference Data From Materials Project: {formula:Gd2CdO4,spaceGroup:Fd-3m,id:mp-754093} |
| RD_011471119783_000 | computation | Reference Data From Materials Project: {formula:CsU2O6,spaceGroup:Fd-3m,id:mp-7322} |
| RD_011479142910_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-139} |
| RD_011499502590_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:R3m,id:mp-775079} |
| RD_011503534046_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011531989876_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_011538776481_000 | computation | Reference Data From Materials Project: {formula:K2SrCu(NO2)6,spaceGroup:Fmmm,id:mp-12161} |
| RD_011550880603_000 | computation | Reference Data From Materials Project: {formula:ReH8(NCl3)2,spaceGroup:Fm-3m,id:mp-632724} |
| RD_011556249479_000 | computation | Reference Data From Materials Project: {formula:PrBS3,spaceGroup:Pna2_1,id:mp-862754} |
| RD_011573888461_000 | computation | Reference Data From Materials Project: {formula:FeSiGe,spaceGroup:Cmce,id:mp-640075} |
| RD_011575620128_000 | computation | Reference Data From Materials Project: {formula:Ce3Nd2O9,spaceGroup:I-4m2,id:mp-676077} |
| RD_011585829107_000 | computation | Reference Data From Materials Project: {formula:UH14(NO2)4,spaceGroup:Pbca,id:mp-721180} |
| RD_011586153133_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn(BO2)6,spaceGroup:P-1,id:mp-558680} |
| RD_011586188930_000 | computation | Reference Data From Materials Project: {formula:ErNi2,spaceGroup:Fd-3m,id:mp-1939} |
| RD_011590241883_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P4_2/mbc,id:mp-581161} |
| RD_011628596075_000 | computation | Reference Data From Materials Project: {formula:Sc5Cl8,spaceGroup:C2/m,id:mp-542449} |
| RD_011629374083_000 | computation | Reference Data From Materials Project: {formula:InCu6ClO8,spaceGroup:Fm-3m,id:mp-616501} |
| RD_011647789488_000 | computation | Reference Data From Materials Project: {formula:Fe2C8SO10,spaceGroup:P2_1/c,id:mp-647840} |
| RD_011658325594_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:P6_3/mmc,id:mp-87} |
| RD_011663162713_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_189_c_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011684623295_000 | computation | Reference Data From Materials Project: {formula:YbKO2,spaceGroup:R-3m,id:mp-755010} |
| RD_011686662620_000 | computation | Reference Data From Materials Project: {formula:Mn7C3,spaceGroup:Pnma,id:mp-21256} |
| RD_011711057695_000 | computation | Reference Data From Materials Project: {formula:Eu(ReO4)2,spaceGroup:P-3,id:mp-754760} |
| RD_011717562004_000 | computation | Reference Data From Materials Project: {formula:LiGd(PO3)4,spaceGroup:C2/c,id:mp-6248} |
| RD_011720632072_000 | computation | Reference Data From Materials Project: {formula:SiP3H29C10BrN,spaceGroup:P2_1/c,id:mp-24830} |
| RD_011724339182_000 | computation | Reference Data From Materials Project: {formula:VFeH2O5,spaceGroup:P-1,id:mp-25533} |
| RD_011729236918_000 | computation | Reference Data From Materials Project: {formula:Cr4Co3(PO4)6,spaceGroup:P-1,id:mp-24893} |
| RD_011732091052_000 | computation | Reference Data From Materials Project: {formula:TeIr,spaceGroup:P6_3/mmc,id:mp-10187} |
| RD_011740492827_000 | computation | Reference Data From Materials Project: {formula:Rb17Fe5O16,spaceGroup:Cm,id:mp-770295} |
| RD_011759553399_000 | computation | Reference Data From Materials Project: {formula:Mn7Sn(PO4)12,spaceGroup:P1,id:mp-778765} |
| RD_011789855288_000 | computation | Reference Data From Materials Project: {formula:BBr3,spaceGroup:P6_3/m,id:mp-23225} |
| RD_011810484347_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_160162914153_000 and ClusterEnergyAndForces_4atom_Si__TE_160162914153_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_011812782306_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-763446} |
| RD_011856640509_000 | computation | Reference Data From Materials Project: {formula:Y2Si4CN6,spaceGroup:P2_1/c,id:mp-6353} |
| RD_011861136144_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/m,id:mp-540068} |
| RD_011866159517_000 | computation | Reference Data From Materials Project: {formula:Pr(ReO4)2,spaceGroup:P-3,id:mp-754632} |
| RD_011878634108_000 | computation | Reference Data From Materials Project: {formula:YBr2,spaceGroup:P4_2/mnm,id:mp-865534} |
| RD_011879678193_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
| RD_011889861308_000 | computation | Reference Data From Materials Project: {formula:Hg(AsO3)2,spaceGroup:P-31m,id:mp-3810} |