An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_048112656337_000 | computation | OSi in AFLOW crystal prototype A2B_mP12_13_abce_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': 0} |
| RD_048130989222_000 | computation | Reference Data From Materials Project: {formula:Sb2OsC6(OF2)6,spaceGroup:P4/mnc,id:mp-6880} |
| RD_048139133377_000 | computation | Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132} |
| RD_048143940540_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_048150955985_000 | computation | Reference Data From Materials Project: {formula:Cr(FeSe2)2,spaceGroup:P1,id:mp-673844} |
| RD_048193831242_000 | computation | Reference Data From Materials Project: {formula:Rb2IrF6,spaceGroup:P-3m1,id:mp-554337} |
| RD_048229766168_000 | computation | Reference Data From Materials Project: {formula:PbClF,spaceGroup:P4/nmm,id:mp-613652} |
| RD_048235797432_000 | computation | Reference Data From Materials Project: {formula:Be2RhAu,spaceGroup:Fm-3m,id:mp-866024} |
| RD_048247374818_000 | computation | Reference Data From Materials Project: {formula:Pu5Pt3,spaceGroup:P6_3/mcm,id:mp-669556} |
| RD_048261850828_000 | computation | Reference Data From Materials Project: {formula:Li2TiSn3(PO4)6,spaceGroup:R3,id:mp-769380} |
| RD_048271217943_000 | computation | Reference Data From Materials Project: {formula:K3NO3,spaceGroup:I4cm,id:mp-28111} |
| RD_048273146331_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_048284026785_000 | computation | Unstable twinning energy (gamma_ut) fcc Cu at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_048285031055_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-850372} |
| RD_048289943835_000 | computation | Reference Data From Materials Project: {formula:K5YNi2(NO2)12,spaceGroup:Pn3,id:mp-687239} |
| RD_048295283237_000 | computation | Reference Data From Materials Project: {formula:Na2CuBSO7,spaceGroup:P2_1/m,id:mp-771122} |
| RD_048298565938_000 | computation | Reference Data From Materials Project: {formula:Nb3TeI7,spaceGroup:P3m1,id:mp-567713} |
| RD_048304349188_000 | computation | Reference Data From Materials Project: {formula:BaLa3TiCr3O12,spaceGroup:P2/c,id:mp-699403} |
| RD_048308072369_000 | computation | Reference Data From Materials Project: {formula:TmAlCu,spaceGroup:P-62m,id:mp-865402} |
| RD_048326816060_000 | computation | Reference Data From Materials Project: {formula:ZnP2H11C2NO8,spaceGroup:Cc,id:mp-707953} |
| RD_048330424139_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764623} |
| RD_048336055717_000 | computation | Reference Data From Materials Project: {formula:CeSiNO2,spaceGroup:P6_3/mcm,id:mp-651175} |
| RD_048354467879_000 | computation | HO in AFLOW crystal prototype AB_tP16_92_b_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_048370948298_000 | computation | Reference Data From Materials Project: {formula:GePd2,spaceGroup:P-62m,id:mp-423} |
| RD_048437043106_000 | computation | Reference Data From Materials Project: {formula:La4MgRu,spaceGroup:F-43m,id:mp-605878} |
| RD_048450863713_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-715460} |
| RD_048460162309_000 | computation | Reference Data From Materials Project: {formula:EuZn5,spaceGroup:P6/mmm,id:mp-2436} |
| RD_048466141201_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:Pn-3m,id:mp-20119} |
| RD_048467580115_000 | computation | Reference Data From Materials Project: {formula:Rb2Si3SnO9,spaceGroup:P6_3/m,id:mp-17382} |
| RD_048484003009_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pmnb,id:mp-765368} |
| RD_048494217167_000 | computation | Reference Data From Materials Project: {formula:CrGaTe,spaceGroup:F-43m,id:mp-631421} |
| RD_048527121504_000 | computation | Reference Data From Materials Project: {formula:LiAuF4,spaceGroup:P2/c,id:mp-554442} |
| RD_048528982689_000 | computation | Reference Data From Materials Project: {formula:Sc3SnB,spaceGroup:Pm-3m,id:mp-10139} |
| RD_048562529060_000 | computation | Reference Data From Materials Project: {formula:Pb2O,spaceGroup:Pn-3m,id:mp-551685} |
| RD_048575871412_000 | computation | Reference Data From Materials Project: {formula:Li2Mg2(SO4)3,spaceGroup:Pbna,id:mp-14646} |
| RD_048615045154_000 | computation | Reference Data From Materials Project: {formula:K2SiF6,spaceGroup:Fm-3m,id:mp-3042} |
| RD_048623830336_000 | computation | Reference Data From Materials Project: {formula:Li2ReO3,spaceGroup:R-3c,id:mp-556288} |
| RD_048638503885_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12Se4Br,spaceGroup:P6_3mc,id:mp-740711} |
| RD_048675715219_000 | computation | Reference Data From Materials Project: {formula:TiSb,spaceGroup:P6_3/mmc,id:mp-569640} |
| RD_048722416679_000 | computation | Reference Data From Materials Project: {formula:CaB2(H2O3)2,spaceGroup:P2_1/c,id:mp-773894} |
| RD_048727198762_000 | computation | Reference Data From Materials Project: {formula:Ba2Sm(CuO2)3,spaceGroup:P4/mmm,id:mp-622576} |
| RD_048728687943_000 | computation | Reference Data From Materials Project: {formula:SbH18C3(NCl2)3,spaceGroup:P2_1/c,id:mp-569604} |
| RD_048745374273_000 | computation | Reference Data From Materials Project: {formula:NdSe2,spaceGroup:P2_1/c,id:mp-570707} |
| RD_048751228616_000 | computation | Reference Data From Materials Project: {formula:Ba(MgBi)2,spaceGroup:P-3m1,id:mp-29209} |
| RD_048755056000_000 | computation | Reference Data From Materials Project: {formula:K2Ba(Ge4O9)2,spaceGroup:P-3c1,id:mp-662803} |
| RD_048774042759_000 | computation | Reference Data From Materials Project: {formula:TbBa2SbO6,spaceGroup:Fm-3m,id:mp-6265} |
| RD_048792642053_000 | computation | Reference Data From Materials Project: {formula:Ni5Te4(BrO6)2,spaceGroup:C2/c,id:mp-704879} |
| RD_048795125534_000 | computation | Reference Data From Materials Project: {formula:NbCo2,spaceGroup:Fd-3m,id:mp-670} |
| RD_048836024253_000 | computation | Reference Data From Materials Project: {formula:Yb3CsF10,spaceGroup:P6_3mc,id:mp-615776} |
| RD_048861235310_000 | computation | Reference Data From Materials Project: {formula:Li2NbCo3O8,spaceGroup:P4_332,id:mp-762054} |
| RD_048863619386_000 | computation | Reference Data From Materials Project: {formula:MnPO4F,spaceGroup:P-1,id:mp-25550} |
| RD_048867200108_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_048886231810_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:P-3m1,id:mp-763804} |
| RD_048908288246_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_048915148438_000 | computation | Reference Data From Materials Project: {formula:Li3TiMn3O8,spaceGroup:P-1,id:mp-769924} |
| RD_048925707843_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:P1,id:mp-776625} |
| RD_048932753105_000 | computation | Reference Data From Materials Project: {formula:InSe,spaceGroup:R3m,id:mp-22691} |
| RD_048961176648_000 | computation | Reference Data From Materials Project: {formula:Ta4MnS8,spaceGroup:P6_3/mmc,id:mp-3581} |
| RD_048966520563_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570882} |
| RD_048967713280_000 | computation | Reference Data From Materials Project: {formula:TlFeO2,spaceGroup:R-3m,id:mp-607310} |
| RD_048970479807_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4,id:mp-554682} |
| RD_048988030361_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:Fd-3m,id:mp-772592} |
| RD_048998782333_000 | computation | Reference Data From Materials Project: {formula:Hf6Si7Ni16,spaceGroup:Fm-3m,id:mp-580744} |
| RD_049009466203_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_049027119248_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-8566} |
| RD_049104666529_000 | computation | Reference Data From Materials Project: {formula:Ga4GeS4,spaceGroup:Pa3,id:mp-531297} |
| RD_049106105594_000 | computation | Reference Data From Materials Project: {formula:TiPt,spaceGroup:Pm-3m,id:mp-11552} |
| RD_049110501406_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_049123642830_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P2_1/c,id:mp-672945} |
| RD_049127753090_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pbn2_1,id:mp-767743} |
| RD_049135932520_000 | computation | Reference Data From Materials Project: {formula:Eu2Ba2ZnPtO8,spaceGroup:Pmcn,id:mp-566287} |
| RD_049136827083_000 | computation | Reference Data From Materials Project: {formula:Mn7CrO16,spaceGroup:P2/m,id:mp-769632} |
| RD_049143874456_000 | computation | Reference Data From Materials Project: {formula:SmB2,spaceGroup:P6/mmm,id:mp-10141} |
| RD_049153837937_000 | computation | Reference Data From Materials Project: {formula:Ba2B2O5,spaceGroup:P2_1/c,id:mp-771158} |
| RD_049162901361_000 | computation | Reference Data From Materials Project: {formula:K2NaZn2H5(C2O7)2,spaceGroup:P2_1/c,id:mp-766427} |
| RD_049166879706_000 | computation | Reference Data From Materials Project: {formula:Dy2Cu(BO2)8,spaceGroup:P2_1/c,id:mp-557935} |
| RD_049172372733_000 | computation | Reference Data From Materials Project: {formula:K2Mg(H2N)4,spaceGroup:P2_1/c,id:mp-759183} |
| RD_049180319766_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_049200154754_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_049211846062_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYCl6,spaceGroup:Fm-3m,id:mp-23120} |
| RD_049213758237_000 | computation | Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:Cmc2_1,id:mp-685935} |
| RD_049221758997_000 | computation | Reference Data From Materials Project: {formula:Te3(PbO4)2,spaceGroup:Ccmm,id:mp-21922} |
| RD_049222714343_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:Fm-3m,id:mp-256} |
| RD_049229139821_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:Pmnb,id:mp-767403} |
| RD_049232435825_000 | computation | La in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_049267720521_000 | computation | Reference Data From Materials Project: {formula:PuTe,spaceGroup:Pm-3m,id:mp-20438} |
| RD_049270963092_000 | computation | InN 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_049304603108_000 | computation | Reference Data From Materials Project: {formula:Si3P2Pt,spaceGroup:P1,id:mp-29157} |
| RD_049305467381_000 | computation | Reference Data From Materials Project: {formula:RbAuC2,spaceGroup:P4/mmm,id:mp-10421} |
| RD_049327522599_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_049344118092_000 | computation | Reference Data From Materials Project: {formula:YB7Mo3,spaceGroup:Pmnb,id:mp-504874} |
| RD_049359879408_000 | computation | Reference Data From Materials Project: {formula:Li2Sn3(P2O7)2,spaceGroup:P-1,id:mp-26871} |
| RD_049377139103_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669360} |
| RD_049377655171_000 | computation | Reference Data From Materials Project: {formula:SrLiP,spaceGroup:P6_3/mmc,id:mp-13276} |
| RD_049390885162_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570314} |
| RD_049413871590_000 | computation | Reference Data From Materials Project: {formula:MoCl3,spaceGroup:C2/c,id:mp-568394} |
| RD_049419120736_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3,spaceGroup:F2dd,id:mp-1482} |
| RD_049422964382_000 | computation | Reference Data From Materials Project: {formula:Sc2AlRu,spaceGroup:Fm-3m,id:mp-862546} |
| RD_049423347480_000 | computation | Reference Data From Materials Project: {formula:BiAuBr6,spaceGroup:P-1,id:mp-541774} |
| RD_049424138084_000 | computation | Reference Data From Materials Project: {formula:Ac2SiPd,spaceGroup:Fm-3m,id:mp-865855} |
| RD_049433851426_000 | computation | Reference Data From Materials Project: {formula:CoSbS,spaceGroup:Pmn2_1,id:mp-4962} |
| RD_049453624638_000 | computation | SZn in AFLOW crystal prototype AB_hR14_160_7a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_049478371105_000 | computation | Reference Data From Materials Project: {formula:Li2TmIn,spaceGroup:Fm-3m,id:mp-865860} |
| RD_049482212238_000 | computation | Reference Data From Materials Project: {formula:KTlBr4,spaceGroup:Pnna,id:mp-28048} |
| RD_049483942984_000 | computation | Reference Data From Materials Project: {formula:EuCdHg2,spaceGroup:Fm-3m,id:mp-864796} |
| RD_049495121493_000 | computation | Reference Data From Materials Project: {formula:Yb2PdPt,spaceGroup:Fm-3m,id:mp-864786} |
| RD_049512298164_000 | computation | Reference Data From Materials Project: {formula:LuMnGe2,spaceGroup:Cmmm,id:mp-28516} |
| RD_049521822073_000 | computation | BeO 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_049522629957_000 | computation | Reference Data From Materials Project: {formula:MgH2,spaceGroup:Pcnb,id:mp-23711} |
| RD_049524138332_000 | computation | Reference Data From Materials Project: {formula:Rb3DyO3,spaceGroup:P2_1/c,id:mp-778968} |
| RD_049526523437_000 | computation | Reference Data From Materials Project: {formula:K4Br2O,spaceGroup:I4/mmm,id:mp-28627} |
| RD_049527756427_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_927948359831_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_927948359831_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_049540479602_000 | computation | Reference Data From Materials Project: {formula:PrCu6,spaceGroup:Pmnb,id:mp-30698} |
| RD_049545738182_000 | computation | Reference Data From Materials Project: {formula:Li3V2NiO6,spaceGroup:C2/m,id:mp-777318} |
| RD_049547538894_000 | computation | Reference Data From Materials Project: {formula:PrNb3O9,spaceGroup:P2_1/c,id:mp-558373} |
| RD_049551369266_000 | computation | Reference Data From Materials Project: {formula:TiCrAg,spaceGroup:F-43m,id:mp-631575} |
| RD_049555051818_000 | computation | Reference Data From Materials Project: {formula:K3La2(NO3)9,spaceGroup:P4_132,id:mp-680063} |
| RD_049556919499_000 | computation | Reference Data From Materials Project: {formula:Mg4Sc3(SiO3)8,spaceGroup:P2,id:mp-773046} |
| RD_049566664627_000 | computation | Reference Data From Materials Project: {formula:Sr3NiPtO6,spaceGroup:R-3c,id:mp-19166} |
| RD_049580402819_000 | computation | Reference Data From Materials Project: {formula:Ag(AuF4)2,spaceGroup:P2_1/c,id:mp-18125} |
| RD_049581961036_000 | computation | Reference Data From Materials Project: {formula:TaMn2O3,spaceGroup:P6/mmm,id:mp-31900} |
| RD_049583796755_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3O3F4,spaceGroup:I4/mmm,id:mp-765870} |
| RD_049598417117_000 | computation | Reference Data From Materials Project: {formula:Ca5Sn4S13,spaceGroup:I4/mmm,id:mp-866952} |
| RD_049603537753_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2O5F2,spaceGroup:Pc,id:mp-767468} |
| RD_049603778301_000 | computation | Reference Data From Materials Project: {formula:Ca2RuO4,spaceGroup:Ccme,id:mp-4208} |
| RD_049608222279_000 | computation | Reference Data From Materials Project: {formula:ScSnPt,spaceGroup:F-43m,id:mp-12603} |
| RD_049622670855_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:Pn-3m,id:mp-684585} |
| RD_049626546238_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnTc,spaceGroup:Fm-3m,id:mp-865401} |
| RD_049632908346_000 | computation | Reference Data From Materials Project: {formula:NaBiO2,spaceGroup:C2/c,id:mp-22984} |
| RD_049654132110_000 | computation | Reference Data From Materials Project: {formula:InNi,spaceGroup:Pm-3m,id:mp-20997} |
| RD_049660371873_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_049677158695_000 | computation | Reference Data From Materials Project: {formula:Nd2CuIr,spaceGroup:Fm-3m,id:mp-864805} |
| RD_049696239282_000 | computation | Reference Data From Materials Project: {formula:HfBiRh,spaceGroup:F-43m,id:mp-961721} |
| RD_049705020744_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF)2,spaceGroup:P2_1/c,id:mp-767330} |
| RD_049716060874_000 | computation | Reference Data From Materials Project: {formula:HoMgIn,spaceGroup:P-62m,id:mp-20538} |
| RD_049738394415_000 | computation | Reference Data From Materials Project: {formula:PrPPd,spaceGroup:P6_3/mmc,id:mp-10867} |
| RD_049747844251_000 | computation | Reference Data From Materials Project: {formula:HfOs2,spaceGroup:P6_3/mmc,id:mp-570960} |
| RD_049760360818_000 | computation | Reference Data From Materials Project: {formula:Pr(SiPt)2,spaceGroup:I4/mmm,id:mp-567338} |
| RD_049782148819_000 | computation | Reference Data From Materials Project: {formula:S4N3O2F,spaceGroup:P2_1/c,id:mp-556512} |
| RD_049791870763_000 | computation | Reference Data From Materials Project: {formula:LiGa2Pt,spaceGroup:Fm-3m,id:mp-20363} |
| RD_049802194285_000 | computation | Reference Data From Materials Project: {formula:SiI2,spaceGroup:P2_1/c,id:mp-567711} |
| RD_049805253419_000 | computation | Reference Data From Materials Project: {formula:ZrAlW,spaceGroup:F-43m,id:mp-631503} |
| RD_049830805295_000 | computation | B in AFLOW crystal prototype A_oP28_58_3g2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_049836869411_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:C2/c,id:mp-770889} |
| RD_049876661351_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_049877150022_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3BiO8,spaceGroup:R-3m,id:mp-769820} |
| RD_049890902228_000 | computation | Reference Data From Materials Project: {formula:KCuPdSe5,spaceGroup:P2_1/m,id:mp-11114} |
| RD_049890951265_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-7986} |
| RD_049929724920_000 | computation | Reference Data From Materials Project: {formula:LuIn3,spaceGroup:Pm-3m,id:mp-977} |
| RD_049930028034_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(PO4)3,spaceGroup:C2/c,id:mp-565252} |
| RD_049943756027_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_049962893582_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Cc,id:mp-762988} |
| RD_049992599082_000 | computation | Reference Data From Materials Project: {formula:BaZnCl4,spaceGroup:Pcnb,id:mp-23522} |
| RD_050008999931_000 | computation | Reference Data From Materials Project: {formula:HfPd3,spaceGroup:P6_3/mmc,id:mp-11453} |
| RD_050009064359_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-850743} |
| RD_050015914563_000 | computation | Reference Data From Materials Project: {formula:NdMnSi2,spaceGroup:Cmcm,id:mp-9527} |
| RD_050025265443_000 | computation | Reference Data From Materials Project: {formula:Mn4As3,spaceGroup:C2/m,id:mp-9305} |
| RD_050046146926_000 | computation | Reference Data From Materials Project: {formula:V4CrCuO12,spaceGroup:C2,id:mp-771931} |
| RD_050047102171_000 | computation | Reference Data From Materials Project: {formula:LiInRh2,spaceGroup:Fm-3m,id:mp-862775} |
| RD_050056215217_000 | computation | Reference Data From Materials Project: {formula:Li2Co2SnO6,spaceGroup:Cmce,id:mp-768010} |
| RD_050077115601_000 | computation | Reference Data From Materials Project: {formula:YbV4O8,spaceGroup:P2_1/c,id:mp-735715} |
| RD_050098084301_000 | computation | Reference Data From Materials Project: {formula:LiVOF2,spaceGroup:Pc,id:mp-765260} |
| RD_050099804925_000 | computation | Reference Data From Materials Project: {formula:SiI4,spaceGroup:Pa3,id:mp-635441} |
| RD_050132974949_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P4_2nm,id:mp-35751} |
| RD_050175351161_000 | computation | Reference Data From Materials Project: {formula:Li3BN2,spaceGroup:I4_1/amd,id:mp-5914} |
| RD_050183763242_000 | computation | Reference Data From Materials Project: {formula:KClO2,spaceGroup:Ccmm,id:mp-31368} |
| RD_050212124122_000 | computation | Reference Data From Materials Project: {formula:ZnPt3,spaceGroup:Pm-3m,id:mp-30856} |
| RD_050233682477_000 | computation | Reference Data From Materials Project: {formula:B3H60C16(NO)12,spaceGroup:P-43m,id:mp-677715} |
| RD_050246101245_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_050247220566_000 | computation | Reference Data From Materials Project: {formula:CeGa3Pd2,spaceGroup:P6/mmm,id:mp-3494} |
| RD_050257280548_000 | computation | Reference Data From Materials Project: {formula:DyGa3,spaceGroup:Pm-3m,id:mp-570291} |
| RD_050266825209_000 | computation | Reference Data From Materials Project: {formula:GdH8C10N(O2F3)4,spaceGroup:P-1,id:mp-567268} |
| RD_050277830032_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P2_1/c,id:mp-753152} |
| RD_050281270864_000 | computation | Reference Data From Materials Project: {formula:Os5C15SO15,spaceGroup:Pc2_1n,id:mp-648912} |
| RD_050330946193_000 | computation | Reference Data From Materials Project: {formula:SrNi2Ge,spaceGroup:P6_3/mmc,id:mp-12520} |
| RD_050353314146_000 | computation | Reference Data From Materials Project: {formula:Sr(ScS2)2,spaceGroup:Pmnb,id:mp-17678} |
| RD_050365775508_000 | computation | Reference Data From Materials Project: {formula:Gd4B3C4,spaceGroup:P-1,id:mp-29821} |
| RD_050367521175_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Pa3,id:mp-2282} |
| RD_050384209016_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_050397116791_000 | computation | Reference Data From Materials Project: {formula:La2MoO6,spaceGroup:I4_1/acd,id:mp-19300} |
| RD_050401142113_000 | computation | Reference Data From Materials Project: {formula:Zn2Mo3O8,spaceGroup:P6_3mc,id:mp-19216} |
| RD_050402647298_000 | computation | Reference Data From Materials Project: {formula:Sb3Au,spaceGroup:Im-3m,id:mp-29665} |
| RD_050407013138_000 | computation | Reference Data From Materials Project: {formula:Zr(MnGe)6,spaceGroup:P6/mmm,id:mp-22084} |
| RD_050413070393_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P31c,id:mp-31930} |
| RD_050431328493_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_050437503662_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_050444089597_000 | computation | Reference Data From Materials Project: {formula:BiSb2Os,spaceGroup:Fm-3m,id:mp-631474} |
| RD_050481433844_000 | computation | Reference Data From Materials Project: {formula:As2S3(NF6)2,spaceGroup:C2,id:mp-541204} |
| RD_050491076314_000 | computation | Reference Data From Materials Project: {formula:Rb2NbAgS4,spaceGroup:Fddd,id:mp-14636} |
| RD_050502684834_000 | computation | Reference Data From Materials Project: {formula:H5NO5,spaceGroup:P2_1/c,id:mp-29943} |
| RD_050507652325_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_050508831501_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_050520946232_000 | computation | Reference Data From Materials Project: {formula:YInRh2,spaceGroup:Fm-3m,id:mp-866163} |
| RD_050529613646_000 | computation | Reference Data From Materials Project: {formula:Sr3Hf2O7,spaceGroup:I4/mmm,id:mp-779517} |
| RD_050530955480_000 | computation | Reference Data From Materials Project: {formula:Cr(MoS2)2,spaceGroup:C2/c,id:mp-542188} |
| RD_050539891423_000 | computation | Reference Data From Materials Project: {formula:KH2N,spaceGroup:P2_1/m,id:mp-24428} |
| RD_050540387931_000 | computation | Reference Data From Materials Project: {formula:U2(Co7B2)3,spaceGroup:Fm-3m,id:mp-541853} |
| RD_050544512142_000 | computation | Reference Data From Materials Project: {formula:CeNiO3,spaceGroup:Pm-3m,id:mp-866645} |
| RD_050548032015_000 | computation | Reference Data From Materials Project: {formula:Yb3Ni7B2,spaceGroup:P6_3/mmc,id:mp-570788} |
| RD_050554654415_000 | computation | Reference Data From Materials Project: {formula:Nd3GaC,spaceGroup:Pm-3m,id:mp-10280} |
| RD_050575828281_000 | computation | Reference Data From Materials Project: {formula:Cu2Te2Cl2O5,spaceGroup:P-4,id:mp-581276} |
| RD_050580319247_000 | computation | Reference Data From Materials Project: {formula:YbPaRu2,spaceGroup:Fm-3m,id:mp-865828} |
| RD_050596694310_000 | computation | Reference Data From Materials Project: {formula:Ba2YTlCu2O7,spaceGroup:P4/mmm,id:mp-654374} |
| RD_050609003654_000 | computation | Reference Data From Materials Project: {formula:Ti3Te4,spaceGroup:C2/m,id:mp-15669} |
| RD_050628659272_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768795} |
| RD_050629893143_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Im-3m,id:mp-570002} |
| RD_050630206397_000 | computation | Reference Data From Materials Project: {formula:Na2LuMoPO8,spaceGroup:Ibca,id:mp-567034} |
| RD_050697956436_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-780092} |
| RD_050716586704_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pmnb,id:mp-763485} |
| RD_050748772507_000 | computation | Reference Data From Materials Project: {formula:Ho(MnGe)2,spaceGroup:I4/mmm,id:mp-5666} |
| RD_050750468656_000 | computation | Reference Data From Materials Project: {formula:TmBO3,spaceGroup:C2cm,id:mp-760484} |
| RD_050754493981_000 | computation | Reference Data From Materials Project: {formula:KC2S2N(O2F3)2,spaceGroup:Pnab,id:mp-6902} |
| RD_050759768577_000 | computation | Reference Data From Materials Project: {formula:Na2MnAsCO7,spaceGroup:P2_1/m,id:mp-773119} |
| RD_050791012140_000 | computation | Reference Data From Materials Project: {formula:Tm2CuRu,spaceGroup:Fm-3m,id:mp-865319} |
| RD_050809432737_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_13,id:mp-776814} |
| RD_050833524163_000 | computation | Reference Data From Materials Project: {formula:Sr(SmS2)2,spaceGroup:I-42d,id:mp-34508} |
| RD_050835721994_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6623} |
| RD_050848811034_000 | computation | Reference Data From Materials Project: {formula:SrCdBi2,spaceGroup:I4/mmm,id:mp-568501} |
| RD_050853803830_000 | computation | Reference Data From Materials Project: {formula:Th2Au,spaceGroup:I4/mcm,id:mp-1629} |
| RD_050893622607_000 | computation | Reference Data From Materials Project: {formula:AlPd5I2,spaceGroup:I4/mmm,id:mp-27393} |
| RD_050912724980_000 | computation | Reference Data From Materials Project: {formula:Y(MnAl2)4,spaceGroup:I4/mmm,id:mp-10896} |
| RD_050921684195_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2Bi2O,spaceGroup:P6_3/mmc,id:mp-566276} |
| RD_050943355304_000 | computation | Reference Data From Materials Project: {formula:Li2V3SnO8,spaceGroup:Cc,id:mp-776870} |
| RD_050956836284_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_050967264956_000 | computation | Reference Data From Materials Project: {formula:Yb4Sb2O,spaceGroup:I4/mmm,id:mp-753192} |
| RD_050976941216_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:Pc,id:mp-779091} |
| RD_050977265591_000 | computation | Reference Data From Materials Project: {formula:In2Si2O7,spaceGroup:C2/m,id:mp-2874} |
| RD_051013184130_000 | computation | Reference Data From Materials Project: {formula:EuSeO4,spaceGroup:Cmcm,id:mp-756216} |
| RD_051023864147_000 | computation | Reference Data From Materials Project: {formula:Li2Nb4ZnO12,spaceGroup:P1,id:mp-756793} |
| RD_051034182682_000 | computation | Reference Data From Materials Project: {formula:O2,spaceGroup:Pbca,id:mp-560602} |
| RD_051037081226_000 | computation | Reference Data From Materials Project: {formula:SmClO,spaceGroup:P4/nmm,id:mp-27823} |
| RD_051042234227_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2_1,id:mp-764092} |
| RD_051053066606_000 | computation | Reference Data From Materials Project: {formula:Zr5Sb4,spaceGroup:P6_3/mcm,id:mp-570196} |
| RD_051054244006_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:P1,id:mp-706252} |
| RD_051061515110_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:P4/mmm,id:mp-867133} |
| RD_051081021040_000 | computation | Reference Data From Materials Project: {formula:YbLaS3,spaceGroup:Cmcm,id:mp-8215} |
| RD_051087011871_000 | computation | Reference Data From Materials Project: {formula:Li2(VS2)3,spaceGroup:P6_3/mcm,id:mp-756195} |
| RD_051091046041_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-766056} |
| RD_051092100591_000 | computation | Reference Data From Materials Project: {formula:BeNi,spaceGroup:Pm-3m,id:mp-1033} |
| RD_051103256688_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_051114569626_000 | computation | Reference Data From Materials Project: {formula:Ba2NiTeO6,spaceGroup:R-3m,id:mp-19011} |
| RD_051127115257_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Imma,id:mp-19843} |
| RD_051141142097_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:P2_13,id:mp-7577} |
| RD_051175646414_000 | computation | Reference Data From Materials Project: {formula:VSiOs2,spaceGroup:Fm-3m,id:mp-865506} |
| RD_051190855537_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:Pcmn,id:mp-17404} |
| RD_051210162142_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_051217348099_000 | computation | Reference Data From Materials Project: {formula:ScH13Cl2O7,spaceGroup:Pmnn,id:mp-541015} |
| RD_051220930233_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_051229477158_000 | computation | Reference Data From Materials Project: {formula:PbBr2,spaceGroup:P4_2/mnm,id:mp-862868} |
| RD_051231345828_000 | computation | Reference Data From Materials Project: {formula:Cu18S11,spaceGroup:P1,id:mp-684898} |
| RD_051245432170_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmmm,id:mp-683970} |
| RD_051246708989_000 | computation | Reference Data From Materials Project: {formula:Cs2TeBr6,spaceGroup:Fm-3m,id:mp-23405} |
| RD_051274392819_000 | computation | Reference Data From Materials Project: {formula:Hf6Fe16Si7,spaceGroup:Fm-3m,id:mp-640158} |
| RD_051277531255_000 | computation | Reference Data From Materials Project: {formula:Li3ZnPCO7,spaceGroup:P2_1/m,id:mp-767295} |
| RD_051282154845_000 | computation | MnPd in AFLOW crystal prototype AB3_tI16_139_e_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_051312166396_000 | computation | Reference Data From Materials Project: {formula:PmInAg2,spaceGroup:Fm-3m,id:mp-862923} |
| RD_051314725477_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P1,id:mp-32383} |
| RD_051330822951_000 | computation | Reference Data From Materials Project: {formula:Y5(MoO6)2,spaceGroup:C2/m,id:mp-18821} |
| RD_051342807139_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570127} |
| RD_051362716450_000 | computation | Reference Data From Materials Project: {formula:Ni2GeP,spaceGroup:Pcab,id:mp-618929} |
| RD_051364096566_000 | computation | Reference Data From Materials Project: {formula:CsSiBiS4,spaceGroup:P2_1/c,id:mp-558426} |
| RD_051379043507_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_051379964318_000 | computation | Reference Data From Materials Project: {formula:NiH36C12S6(I2O3)2,spaceGroup:R-3,id:mp-767845} |
| RD_051423917674_000 | computation | Reference Data From Materials Project: {formula:Eu(Sb3Os)4,spaceGroup:Im3,id:mp-640956} |
| RD_051430380122_000 | computation | Reference Data From Materials Project: {formula:La3MnGaS7,spaceGroup:P6_3,id:mp-504891} |
| RD_051431538997_000 | computation | Reference Data From Materials Project: {formula:LiSn4Ru,spaceGroup:I4/mcm,id:mp-21297} |
| RD_051440110017_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P2_1,id:mp-764248} |
| RD_051454475123_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_051455187824_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pbcn,id:mp-766480} |
| RD_051459675468_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2_1,id:mp-558056} |
| RD_051466650613_000 | computation | Reference Data From Materials Project: {formula:NdBPd3,spaceGroup:Pm-3m,id:mp-10120} |
| RD_051508510785_000 | computation | Reference Data From Materials Project: {formula:Na3SO4F,spaceGroup:P2_1/m,id:mp-560222} |
| RD_051516402563_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P6_222,id:mp-770103} |
| RD_051518523179_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P6_422,id:mp-557624} |
| RD_051528572438_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CuO8,spaceGroup:R-3m,id:mp-771741} |
| RD_051538941924_000 | computation | Reference Data From Materials Project: {formula:Na3(CoO2)4,spaceGroup:P-1,id:mp-39072} |
| RD_051554891336_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2NiO6,spaceGroup:Ccme,id:mp-565580} |
| RD_051559041752_000 | computation | Reference Data From Materials Project: {formula:TaCu3Te4,spaceGroup:P-43m,id:mp-9295} |
| RD_051609554733_000 | computation | Reference Data From Materials Project: {formula:Hf2SbP,spaceGroup:P6_3/mmc,id:mp-567220} |
| RD_051614235277_000 | computation | Reference Data From Materials Project: {formula:NaUBO5,spaceGroup:Pcmb,id:mp-557744} |
| RD_051624843918_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-778694} |
| RD_051641393215_000 | computation | Reference Data From Materials Project: {formula:Li2Mo4O13,spaceGroup:P-1,id:mp-555849} |
| RD_051642503221_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-684106} |
| RD_051644578336_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-12787} |
| RD_051644952499_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-540375} |
| RD_051658864369_000 | computation | Reference Data From Materials Project: {formula:AsSeBr,spaceGroup:F-43m,id:mp-631257} |
| RD_051705231840_000 | computation | Reference Data From Materials Project: {formula:LiVSnO4,spaceGroup:Imma,id:mp-850968} |
| RD_051717914934_000 | computation | Reference Data From Materials Project: {formula:Li8SnO6,spaceGroup:R-3,id:mp-4527} |
| RD_051723356156_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:P2aa,id:mp-662566} |
| RD_051732024970_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:C2/m,id:mp-763392} |
| RD_051744289746_000 | computation | Reference Data From Materials Project: {formula:Tb2S3,spaceGroup:I-42d,id:mp-673644} |
| RD_051765593978_000 | computation | Reference Data From Materials Project: {formula:AlInB,spaceGroup:F-43m,id:mp-631543} |
| RD_051770546433_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_051783054946_000 | computation | Reference Data From Materials Project: {formula:H14RuS2(N2O3)2,spaceGroup:P2_1/c,id:mp-722271} |
| RD_051784951397_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2O7,spaceGroup:C2/m,id:mp-753693} |
| RD_051828016889_000 | computation | Reference Data From Materials Project: {formula:Ag2CSNClO4,spaceGroup:C2/c,id:mp-680067} |
| RD_051856618534_000 | computation | Reference Data From Materials Project: {formula:Li2CrH8Cl5O4,spaceGroup:C2/c,id:mp-770676} |
| RD_051867384690_000 | computation | Reference Data From Materials Project: {formula:Ba(SiRh)2,spaceGroup:P2_1/c,id:mp-18655} |
| RD_051918935209_000 | computation | Reference Data From Materials Project: {formula:Sr2LiIn,spaceGroup:Fm-3m,id:mp-867208} |
| RD_051927146218_000 | computation | Reference Data From Materials Project: {formula:YCd,spaceGroup:Pm-3m,id:mp-915} |
| RD_051938500554_000 | computation | Reference Data From Materials Project: {formula:Sr3Cu3(PO4)4,spaceGroup:C2/c,id:mp-560776} |
| RD_051944941876_000 | computation | Reference Data From Materials Project: {formula:UP3H7O8,spaceGroup:P2_12_12_1,id:mp-703376} |
| RD_051955037639_000 | computation | Reference Data From Materials Project: {formula:VH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-25725} |
| RD_051996028170_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:C2/c,id:mp-722997} |
| RD_051996376722_000 | computation | Reference Data From Materials Project: {formula:HfNi2Sn,spaceGroup:Fm-3m,id:mp-4828} |
| RD_052001675154_000 | computation | Reference Data From Materials Project: {formula:Mn5Si2,spaceGroup:P4_12_12,id:mp-608655} |
| RD_052017464487_000 | computation | Reference Data From Materials Project: {formula:LaNi2,spaceGroup:Fd-3m,id:mp-2708} |
| RD_052030186543_000 | computation | Reference Data From Materials Project: {formula:Li5MnV3O8,spaceGroup:P4_332,id:mp-764142} |
| RD_052065268199_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P-1,id:mp-626577} |
| RD_052084542874_000 | computation | Reference Data From Materials Project: {formula:Li15Ti11Nb5O42,spaceGroup:P3,id:mp-767393} |
| RD_052092587000_000 | computation | Reference Data From Materials Project: {formula:Er5(CoTe)2,spaceGroup:Cmcm,id:mp-567517} |
| RD_052120862201_000 | computation | Reference Data From Materials Project: {formula:Tm3InC,spaceGroup:Pm-3m,id:mp-21292} |
| RD_052164081864_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:P6_3/mmc,id:mp-20495} |
| RD_052180455195_000 | computation | Reference Data From Materials Project: {formula:Tl6SCl4,spaceGroup:P4/mnc,id:mp-28242} |
| RD_052192691272_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_621088560027_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_621088560027_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_052214450227_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_129869641330_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_129869641330_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_052227638628_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:Fm-3m,id:mp-13136} |
| RD_052236011848_000 | computation | Reference Data From Materials Project: {formula:AgClO2,spaceGroup:Cmme,id:mp-552169} |
| RD_052289636570_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P-1,id:mp-540242} |
| RD_052289829162_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(HO5)2,spaceGroup:P-1,id:mp-765377} |
| RD_052290598014_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_052301196778_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(SbO8)2,spaceGroup:Cm,id:mp-777249} |
| RD_052319139272_000 | computation | Reference Data From Materials Project: {formula:Yb2CdGe,spaceGroup:Fm-3m,id:mp-864732} |
| RD_052341103653_000 | computation | Reference Data From Materials Project: {formula:TiBe12,spaceGroup:P6/mmm,id:mp-11280} |
| RD_052362909970_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Cc,id:mp-540246} |
| RD_052386952138_000 | computation | Reference Data From Materials Project: {formula:Ba2GdNbO6,spaceGroup:Fm-3m,id:mp-19996} |
| RD_052416256666_000 | computation | Reference Data From Materials Project: {formula:Dy3In,spaceGroup:Pm-3m,id:mp-20786} |
| RD_052428021264_000 | computation | LaO in AFLOW crystal prototype A2B3_mC30_12_3i_a4i (metal-nitride; Ca3N2, ICSD #162794). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_052449560839_000 | computation | Reference Data From Materials Project: {formula:CoSn,spaceGroup:P6/mmm,id:mp-20536} |
| RD_052455108331_000 | computation | Reference Data From Materials Project: {formula:Sr2FeWO6,spaceGroup:Fm-3m,id:mp-555520} |
| RD_052473178748_000 | computation | CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_052475778853_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P-43m,id:mp-760375} |
| RD_052486764912_000 | computation | Reference Data From Materials Project: {formula:Na3SbO4,spaceGroup:P2/c,id:mp-7404} |
| RD_052503911629_000 | computation | Reference Data From Materials Project: {formula:Pm2S3,spaceGroup:R-3c,id:mp-867180} |
| RD_052511737504_000 | computation | Reference Data From Materials Project: {formula:CaInCu4,spaceGroup:F-43m,id:mp-570769} |
| RD_052516864884_000 | computation | Reference Data From Materials Project: {formula:Nd2CdS4,spaceGroup:I-42d,id:mp-37233} |
| RD_052521583878_000 | computation | Reference Data From Materials Project: {formula:ErFe2,spaceGroup:Fd-3m,id:mp-474} |
| RD_052548420656_000 | computation | Reference Data From Materials Project: {formula:LiInAg2,spaceGroup:Fm-3m,id:mp-567787} |
| RD_052553789448_000 | computation | Reference Data From Materials Project: {formula:GdSI,spaceGroup:Pmmn,id:mp-556135} |
| RD_052559937393_000 | computation | Reference Data From Materials Project: {formula:Ga3Pd7,spaceGroup:C2/m,id:mp-31467} |
| RD_052605210535_000 | computation | Reference Data From Materials Project: {formula:KSr3La8Mn12O36,spaceGroup:P2,id:mp-744044} |
| RD_052618495209_000 | computation | Reference Data From Materials Project: {formula:Sb8Pb7S19,spaceGroup:C2/c,id:mp-641987} |
| RD_052643127612_000 | computation | Reference Data From Materials Project: {formula:Hf5Al3,spaceGroup:P6_3/mcm,id:mp-2361} |
| RD_052647742240_000 | computation | Reference Data From Materials Project: {formula:LuZn,spaceGroup:Pm-3m,id:mp-11496} |
| RD_052675399233_000 | computation | Reference Data From Materials Project: {formula:RbReCl4,spaceGroup:Ccmm,id:mp-504957} |
| RD_052687421019_000 | computation | Reference Data From Materials Project: {formula:Cr4InCuSe8,spaceGroup:F-43m,id:mp-20809} |
| RD_052695771792_000 | computation | Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:R-3m,id:mp-850479} |
| RD_052701219058_000 | computation | Reference Data From Materials Project: {formula:Li4Co7O16,spaceGroup:P2_1,id:mp-771197} |
| RD_052707921389_000 | computation | Reference Data From Materials Project: {formula:Y2Mn2S2O5,spaceGroup:I4/mmm,id:mp-656880} |
| RD_052711404566_000 | computation | Reference Data From Materials Project: {formula:PdI2,spaceGroup:P2_1/c,id:mp-27747} |
| RD_052730610414_000 | computation | Reference Data From Materials Project: {formula:Cs3BiO3,spaceGroup:P2_13,id:mp-29505} |
| RD_052740846044_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:Im-3m,id:mp-632250} |
| RD_052747498751_000 | computation | Reference Data From Materials Project: {formula:LiFe3O3F4,spaceGroup:R3m,id:mp-849524} |
| RD_052761360495_000 | computation | Reference Data From Materials Project: {formula:InSiIr,spaceGroup:F-43m,id:mp-631255} |
| RD_052761928718_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-781614} |
| RD_052770353241_000 | computation | Reference Data From Materials Project: {formula:TaNi2Te3,spaceGroup:P2_1/m,id:mp-9391} |
| RD_052770839374_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_052790745976_000 | computation | Reference Data From Materials Project: {formula:Fe15Co,spaceGroup:Pm-3m,id:mp-18695} |
| RD_052797306607_000 | computation | Reference Data From Materials Project: {formula:AsI3,spaceGroup:R-3,id:mp-23218} |
| RD_052804612510_000 | computation | Reference Data From Materials Project: {formula:Cs2VF6,spaceGroup:Ccmm,id:mp-554848} |
| RD_052809379028_000 | computation | Reference Data From Materials Project: {formula:Dy3TlC,spaceGroup:Pm-3m,id:mp-22513} |
| RD_052812797319_000 | computation | Reference Data From Materials Project: {formula:Li8BiO6,spaceGroup:P6_3cm,id:mp-768987} |
| RD_052822416159_000 | computation | Reference Data From Materials Project: {formula:RbH5C7SO5,spaceGroup:Pcab,id:mp-604583} |
| RD_052833644595_000 | computation | Reference Data From Materials Project: {formula:Ti9Fe11O30,spaceGroup:P1,id:mp-705747} |
| RD_052851294825_000 | computation | Reference Data From Materials Project: {formula:TbCoSi,spaceGroup:Pmnb,id:mp-22206} |
| RD_052865587296_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO2)4,spaceGroup:R-3m,id:mp-769726} |
| RD_052884300729_000 | computation | Reference Data From Materials Project: {formula:Eu(FeSi)2,spaceGroup:I4/mmm,id:mp-582357} |
| RD_052923984384_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_980317120430_000 and ClusterEnergyAndForces_3atom_Si__TE_980317120430_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_052925883435_000 | computation | Reference Data From Materials Project: {formula:TiFeTe,spaceGroup:F-43m,id:mp-961673} |
| RD_052946754160_000 | computation | Reference Data From Materials Project: {formula:Rh17S15,spaceGroup:Pm-3m,id:mp-21991} |
| RD_052951566152_000 | computation | Reference Data From Materials Project: {formula:NaCeP2O7,spaceGroup:Pmnb,id:mp-21520} |
| RD_052967261777_000 | computation | Reference Data From Materials Project: {formula:Yb(HO)3,spaceGroup:P2_1/m,id:mp-626421} |
| RD_052971293542_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-764812} |
| RD_052978260657_000 | computation | Reference Data From Materials Project: {formula:BaSi2O5,spaceGroup:C2/c,id:mp-5224} |
| RD_052982149545_000 | computation | Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:I4_1/acd,id:mp-568240} |
| RD_052984939780_000 | computation | Reference Data From Materials Project: {formula:ZnH4(BrO)2,spaceGroup:Immm,id:mp-643060} |
| RD_052985725966_000 | computation | Reference Data From Materials Project: {formula:FeSbO4,spaceGroup:Cmmm,id:mp-675127} |
| RD_052997768894_000 | computation | Reference Data From Materials Project: {formula:NiSn3(PO4)4,spaceGroup:Pm,id:mp-771749} |
| RD_053002116405_000 | computation | Reference Data From Materials Project: {formula:Be2W,spaceGroup:P6_3/mmc,id:mp-11282} |
| RD_053006967160_000 | computation | Reference Data From Materials Project: {formula:Ac2O3,spaceGroup:P-3m1,id:mp-11107} |
| RD_053009394380_000 | computation | Reference Data From Materials Project: {formula:NaEr(SO4)2,spaceGroup:P2_1/m,id:mp-10476} |
| RD_053023136635_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/ncm,id:mp-600109} |
| RD_053030588138_000 | computation | Reference Data From Materials Project: {formula:Lu4Hf3O12,spaceGroup:P-1,id:mp-676653} |
| RD_053035005344_000 | computation | Reference Data From Materials Project: {formula:NaInS2,spaceGroup:R-3m,id:mp-20289} |
| RD_053053433109_000 | computation | Reference Data From Materials Project: {formula:Ca4Si2H2CO11,spaceGroup:P2_1/c,id:mp-604909} |
| RD_053055289354_000 | computation | Reference Data From Materials Project: {formula:Yb2P4O13,spaceGroup:C222_1,id:mp-759861} |
| RD_053086255809_000 | computation | AlV in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_053097102551_000 | computation | Reference Data From Materials Project: {formula:Gd3CCl3,spaceGroup:I4_132,id:mp-28133} |
| RD_053103777364_000 | computation | Reference Data From Materials Project: {formula:PuO,spaceGroup:Fm-3m,id:mp-806} |
| RD_053121244735_000 | computation | Reference Data From Materials Project: {formula:Ba3In2O6,spaceGroup:I4/mmm,id:mp-20352} |
| RD_053132197391_000 | computation | Reference Data From Materials Project: {formula:ZrCl2,spaceGroup:R-3,id:mp-571537} |
| RD_053139300541_000 | computation | Reference Data From Materials Project: {formula:Na5Co2P(CO4)4,spaceGroup:C2/c,id:mp-771779} |
| RD_053145192949_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_053153982360_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Mn, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8634) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_053156524948_000 | computation | Ge 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': 0} |
| RD_053170271303_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:I2cb,id:mp-616541} |
| RD_053182734537_000 | computation | Reference Data From Materials Project: {formula:ErNiC2,spaceGroup:C2mm,id:mp-11723} |
| RD_053195219046_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_809740147463_000 and ClusterEnergyAndForces_6atom_Si__TE_809740147463_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_053219053635_000 | computation | Reference Data From Materials Project: {formula:MnNiSb,spaceGroup:F-43m,id:mp-22541} |
| RD_053250766659_000 | computation | Reference Data From Materials Project: {formula:La19(RuO6)8,spaceGroup:P1,id:mp-766364} |
| RD_053251787417_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:C2/m,id:mp-778779} |
| RD_053260829909_000 | computation | FeNb 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_053276318994_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:Pm-3m,id:mp-22345} |
| RD_053338648746_000 | computation | Reference Data From Materials Project: {formula:SrH2,spaceGroup:P6_3/mmc,id:mp-23759} |
| RD_053345260788_000 | computation | Reference Data From Materials Project: {formula:ScH6Br3N2,spaceGroup:P-1,id:mp-759651} |
| RD_053346271907_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P2_1/c,id:mp-768658} |
| RD_053376696823_000 | computation | Reference Data From Materials Project: {formula:Li2TlPCO7,spaceGroup:P2_1/m,id:mp-754034} |
| RD_053389501973_000 | computation | Reference Data From Materials Project: {formula:Na3H(SO4)2,spaceGroup:P2_1/c,id:mp-23780} |
| RD_053390668815_000 | computation | Reference Data From Materials Project: {formula:PrMgHg2,spaceGroup:Fm-3m,id:mp-862758} |
| RD_053403460027_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:Pc,id:mp-764296} |
| RD_053404678725_000 | computation | Reference Data From Materials Project: {formula:Hg2W2O7,spaceGroup:P2/c,id:mp-774120} |
| RD_053413228297_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_053418257789_000 | computation | Reference Data From Materials Project: {formula:La4C5Cl2,spaceGroup:C2/m,id:mp-667192} |
| RD_053418971960_000 | computation | Reference Data From Materials Project: {formula:U2Si4Mo3,spaceGroup:P2_1/c,id:mp-9236} |
| RD_053436175415_000 | computation | Reference Data From Materials Project: {formula:KNiF3,spaceGroup:Pm-3m,id:mp-560976} |
| RD_053445522374_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:C2/m,id:mp-767644} |
| RD_053451782989_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3VO8,spaceGroup:Cmc2_1,id:mp-781772} |
| RD_053467461012_000 | computation | Reference Data From Materials Project: {formula:Cs2Te10Mo9,spaceGroup:R-3,id:mp-581150} |
| RD_053475584214_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_053510358418_000 | computation | Reference Data From Materials Project: {formula:LaH4C4NO8,spaceGroup:P2_1/c,id:mp-557512} |
| RD_053512063244_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P2_1/m,id:mp-570987} |
| RD_053519819674_000 | computation | Reference Data From Materials Project: {formula:Th3As4,spaceGroup:I-43d,id:mp-382} |
| RD_053525414773_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781497} |
| RD_053525589201_000 | computation | Reference Data From Materials Project: {formula:Yb11Ge10,spaceGroup:I4/mmm,id:mp-571643} |
| RD_053543081779_000 | computation | Reference Data From Materials Project: {formula:Pt3Pb,spaceGroup:Pm-3m,id:mp-20828} |
| RD_053553857045_000 | computation | Reference Data From Materials Project: {formula:Sc2TcHg,spaceGroup:Fm-3m,id:mp-862375} |
| RD_053554450736_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763246} |
| RD_053559240755_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P-1,id:mp-850084} |
| RD_053576565872_000 | computation | Reference Data From Materials Project: {formula:Ti10Bi(Pb3O10)3,spaceGroup:P1,id:mp-677372} |
| RD_053589446219_000 | computation | Reference Data From Materials Project: {formula:Nd2ReC2,spaceGroup:Pnma,id:mp-864686} |
| RD_053593863260_000 | computation | Reference Data From Materials Project: {formula:Sr(As3Pt2)2,spaceGroup:C2/c,id:mp-14500} |
| RD_053605550624_000 | computation | Reference Data From Materials Project: {formula:BaAsPd,spaceGroup:P-6m2,id:mp-9744} |
| RD_053613831604_000 | computation | Reference Data From Materials Project: {formula:Ce3(TaN3)2,spaceGroup:I4/mmm,id:mp-867221} |
| RD_053620015581_000 | computation | Reference Data From Materials Project: {formula:Nd4CuTe5(ClO5)3,spaceGroup:C2,id:mp-683957} |
| RD_053633969683_000 | computation | Reference Data From Materials Project: {formula:GaTeCl,spaceGroup:Pmnn,id:mp-27449} |
| RD_053682117465_000 | computation | Reference Data From Materials Project: {formula:CoTe,spaceGroup:P6_3/mmc,id:mp-788} |
| RD_053693799126_000 | computation | Reference Data From Materials Project: {formula:RbB6H8O7,spaceGroup:C2/c,id:mp-707349} |
| RD_053697723525_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SbO8,spaceGroup:P4_332,id:mp-776833} |
| RD_053713860856_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnGa,spaceGroup:Fm-3m,id:mp-865535} |
| RD_053730102786_000 | computation | Reference Data From Materials Project: {formula:CaH14I10O7,spaceGroup:P-1,id:mp-721650} |
| RD_053730513899_000 | computation | Reference Data From Materials Project: {formula:NbVF6,spaceGroup:R-3,id:mp-557023} |
| RD_053737330938_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-697814} |
| RD_053778071576_000 | computation | Reference Data From Materials Project: {formula:KGd2CuS4,spaceGroup:Cmcm,id:mp-15553} |
| RD_053794199420_000 | computation | Reference Data From Materials Project: {formula:Sc(TiN)9,spaceGroup:P-1,id:mp-37808} |
| RD_053797128146_000 | computation | Reference Data From Materials Project: {formula:LiInI4,spaceGroup:P2_1/c,id:mp-541001} |
| RD_053808204482_000 | computation | Reference Data From Materials Project: {formula:Rb3CuO2,spaceGroup:P2_1/c,id:mp-28568} |
| RD_053831305090_000 | computation | Reference Data From Materials Project: {formula:Ga2NiS4,spaceGroup:P-3m1,id:mp-6959} |
| RD_053834547250_000 | computation | Reference Data From Materials Project: {formula:UAl2Cu,spaceGroup:Fm-3m,id:mp-19872} |
| RD_053836525614_000 | computation | Reference Data From Materials Project: {formula:ZnCl2,spaceGroup:P4_2/nmc,id:mp-567279} |
| RD_053839886895_000 | computation | Reference Data From Materials Project: {formula:DyInAg2,spaceGroup:Fm-3m,id:mp-20898} |
| RD_053863747019_000 | computation | Reference Data From Materials Project: {formula:Na3VB6O13,spaceGroup:P2_12_12_1,id:mp-566438} |
| RD_053884881044_000 | computation | Reference Data From Materials Project: {formula:Mg3(Ni10P3)2,spaceGroup:Fm-3m,id:mp-14842} |
| RD_053888616637_000 | computation | Reference Data From Materials Project: {formula:KFeC6(NO)3,spaceGroup:R-3,id:mp-743941} |
| RD_053917732630_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P-1,id:mp-779307} |
| RD_053932492067_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:R-3,id:mp-778532} |
| RD_053950695128_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Co3O16,spaceGroup:Cm,id:mp-767999} |
| RD_053954085989_000 | computation | Reference Data From Materials Project: {formula:K4LiIO6,spaceGroup:Pbca,id:mp-558483} |
| RD_053968260852_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_053971683171_000 | computation | Reference Data From Materials Project: {formula:Ta6Co16Si7,spaceGroup:Fm-3m,id:mp-570661} |
| RD_053975225305_000 | computation | Reference Data From Materials Project: {formula:Ba(PdO2)2,spaceGroup:I4_1/a,id:mp-759541} |
| RD_054021823796_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_054035375890_000 | computation | Reference Data From Materials Project: {formula:In2Pt2O7,spaceGroup:Fd-3m,id:mp-755116} |
| RD_054062403098_000 | computation | Reference Data From Materials Project: {formula:Dy2CuTe5Br2O13,spaceGroup:P2_1/c,id:mp-559681} |
| RD_054068881214_000 | computation | Reference Data From Materials Project: {formula:VH6(OF)3,spaceGroup:P1,id:mp-643561} |
| RD_054087286977_000 | computation | Reference Data From Materials Project: {formula:BaH4O3,spaceGroup:P-1,id:mp-626735} |
| RD_054101415444_000 | computation | Reference Data From Materials Project: {formula:PaNi3,spaceGroup:P6_3/mmc,id:mp-862852} |
| RD_054127534171_000 | computation | Reference Data From Materials Project: {formula:Sm2ReO5,spaceGroup:P4/n,id:mp-17741} |
| RD_054145286722_000 | computation | Reference Data From Materials Project: {formula:ErGe3,spaceGroup:Cmcm,id:mp-513} |
| RD_054153734135_000 | computation | Reference Data From Materials Project: {formula:WN18,spaceGroup:P-3,id:mp-672264} |
| RD_054161234255_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3GaAs4,spaceGroup:P6_3mc,id:mp-10097} |
| RD_054181826555_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:C2/m,id:mp-764667} |
| RD_054184559927_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P-43m,id:mp-543072} |
| RD_054207993148_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:Fd-3m,id:mp-754646} |
| RD_054230598753_000 | computation | Reference Data From Materials Project: {formula:Cr3Fe2Sb3O16,spaceGroup:Cm,id:mp-775288} |
| RD_054236124647_000 | computation | Reference Data From Materials Project: {formula:EuY2O4,spaceGroup:Fd-3m,id:mp-754557} |
| RD_054239213536_000 | computation | Reference Data From Materials Project: {formula:Pm2SiNi,spaceGroup:Fm-3m,id:mp-866209} |
| RD_054247674427_000 | computation | Reference Data From Materials Project: {formula:K9Ni2O7,spaceGroup:P2_13,id:mp-19676} |
| RD_054258546693_000 | computation | OV 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_054264665422_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_054269075184_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762477} |
| RD_054306416775_000 | computation | Reference Data From Materials Project: {formula:Ba(Hf2As3)6,spaceGroup:P1,id:mp-686673} |
| RD_054306819844_000 | computation | Reference Data From Materials Project: {formula:SmAs,spaceGroup:Fm-3m,id:mp-1738} |
| RD_054307794987_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R-3m,id:mp-554635} |
| RD_054317122900_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Fd-3m,id:mp-25262} |
| RD_054337345664_000 | computation | Reference Data From Materials Project: {formula:BaVSi2O7,spaceGroup:I4/m,id:mp-565626} |
| RD_054344921377_000 | computation | Reference Data From Materials Project: {formula:MnSe2O5,spaceGroup:Pnca,id:mp-19706} |
| RD_054375240452_000 | computation | Reference Data From Materials Project: {formula:AlFePO5,spaceGroup:P2_1/c,id:mp-505180} |
| RD_054432983493_000 | computation | Reference Data From Materials Project: {formula:Eu(ZnGe)2,spaceGroup:I4/mmm,id:mp-20771} |
| RD_054437787821_000 | computation | Reference Data From Materials Project: {formula:Cu3Sb,spaceGroup:Fm-3m,id:mp-2002} |
| RD_054441571331_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:P2_1,id:mp-585418} |
| RD_054444835466_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Im-3m,id:mp-91} |
| RD_054448890120_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_054449775433_000 | computation | Reference Data From Materials Project: {formula:Ti2MnRu,spaceGroup:Fm-3m,id:mp-865469} |
| RD_054465667037_000 | computation | Reference Data From Materials Project: {formula:CsUN3O11,spaceGroup:R-3c,id:mp-541035} |
| RD_054476174662_000 | computation | Reference Data From Materials Project: {formula:BaVS3,spaceGroup:Ccm2_1,id:mp-3451} |
| RD_054479983418_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_054486748850_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:P2_1/c,id:mp-771412} |
| RD_054488912554_000 | computation | Reference Data From Materials Project: {formula:Ba2CoWO6,spaceGroup:Fm-3m,id:mp-24843} |
| RD_054495751228_000 | computation | Reference Data From Materials Project: {formula:MnTe,spaceGroup:P6_3/mmc,id:mp-404} |
| RD_054502078217_000 | computation | Reference Data From Materials Project: {formula:Na2Ti12O25,spaceGroup:P1,id:mp-774527} |
| RD_054508366421_000 | computation | Reference Data From Materials Project: {formula:PSN(Cl2O)2,spaceGroup:Pbca,id:mp-557775} |
| RD_054542683354_000 | computation | Reference Data From Materials Project: {formula:La4MgCo,spaceGroup:F-43m,id:mp-569582} |
| RD_054545069762_000 | computation | Reference Data From Materials Project: {formula:SiCu2Te3,spaceGroup:Cc,id:mp-675120} |
| RD_054564656757_000 | computation | Reference Data From Materials Project: {formula:BaYCo4O7,spaceGroup:P6_3mc,id:mp-19151} |
| RD_054565426413_000 | computation | Reference Data From Materials Project: {formula:H2RuC3(ClO2)2,spaceGroup:P2_1/c,id:mp-758659} |
| RD_054566177618_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:R-3,id:mp-765404} |
| RD_054574968473_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:Pn2_1a,id:mp-765289} |
| RD_054591573309_000 | computation | Reference Data From Materials Project: {formula:LiVB2O5,spaceGroup:P2_1/c,id:mp-770325} |
| RD_054597652185_000 | computation | Reference Data From Materials Project: {formula:Na2Ti3Cl8,spaceGroup:R-3m,id:mp-29474} |
| RD_054612521161_000 | computation | CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_054615580418_000 | computation | Reference Data From Materials Project: {formula:Tm2Mn2O7,spaceGroup:Fd-3m,id:mp-769918} |
| RD_054621409582_000 | computation | Reference Data From Materials Project: {formula:TbZnNi,spaceGroup:P-62m,id:mp-13536} |
| RD_054655622299_000 | computation | Reference Data From Materials Project: {formula:La2Ge2O7,spaceGroup:P-1,id:mp-21532} |
| RD_054670524839_000 | computation | Reference Data From Materials Project: {formula:Ca2MnIrO6,spaceGroup:P2_1/c,id:mp-39440} |
| RD_054694215609_000 | computation | Reference Data From Materials Project: {formula:Bi7(O2F3)3,spaceGroup:C2me,id:mp-759894} |
| RD_054722971529_000 | computation | Reference Data From Materials Project: {formula:MnCo2Si,spaceGroup:Fm-3m,id:mp-4492} |
| RD_054727277549_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:I-42m,id:mp-752606} |
| RD_054732001163_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni20P13,spaceGroup:P-6,id:mp-14298} |
| RD_054736021874_000 | computation | Reference Data From Materials Project: {formula:LaTmO2,spaceGroup:R-3m,id:mp-753898} |
| RD_054769832681_000 | computation | Reference Data From Materials Project: {formula:Rb2NaHoF6,spaceGroup:I4/m,id:mp-15318} |
| RD_054780369774_000 | computation | Reference Data From Materials Project: {formula:Li2HgAu,spaceGroup:Fm-3m,id:mp-865714} |
| RD_054783639822_000 | computation | Reference Data From Materials Project: {formula:LiNdHg2,spaceGroup:Fm-3m,id:mp-861660} |
| RD_054786125678_000 | computation | Reference Data From Materials Project: {formula:Mn(Bi3O5)4,spaceGroup:I23,id:mp-541432} |
| RD_054791241423_000 | computation | Reference Data From Materials Project: {formula:Ca6Al7O16,spaceGroup:I-43d,id:mp-721592} |
| RD_054800121692_000 | computation | Reference Data From Materials Project: {formula:LiSbAu,spaceGroup:F-43m,id:mp-12564} |
| RD_054802122507_000 | computation | Reference Data From Materials Project: {formula:Fe(SbO2)2,spaceGroup:P4_2/m,id:mp-601882} |
| RD_054826394435_000 | computation | Reference Data From Materials Project: {formula:K3W2Cl9,spaceGroup:P6_3/m,id:mp-27506} |
| RD_054834418921_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:I-43d,id:mp-567772} |
| RD_054846806931_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_054852096738_000 | computation | Reference Data From Materials Project: {formula:BaCd(PO3)4,spaceGroup:P2_1/c,id:mp-540736} |
| RD_054884133127_000 | computation | Reference Data From Materials Project: {formula:Cs2LiMn(CN)6,spaceGroup:Fm-3m,id:mp-6854} |
| RD_054912297621_000 | computation | Reference Data From Materials Project: {formula:VFeO4,spaceGroup:Ccmm,id:mp-18949} |
| RD_054914017508_000 | computation | Reference Data From Materials Project: {formula:Li4Sn(BO3)2,spaceGroup:Pnnm,id:mp-756045} |
| RD_054923734393_000 | computation | Reference Data From Materials Project: {formula:In2Co2O7,spaceGroup:Fd-3m,id:mp-773332} |
| RD_054929978065_000 | computation | Reference Data From Materials Project: {formula:ZnP4O11,spaceGroup:P-1,id:mp-774868} |
| RD_054939551930_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:P6_3/mmc,id:mp-570608} |
| RD_054975243710_000 | computation | Reference Data From Materials Project: {formula:Li2AgBi,spaceGroup:F-43m,id:mp-569333} |
| RD_055009030458_000 | computation | Reference Data From Materials Project: {formula:MnP3H10C3NO9,spaceGroup:P2_1/c,id:mp-743546} |
| RD_055011213417_000 | computation | Reference Data From Materials Project: {formula:ErGa3,spaceGroup:Pm-3m,id:mp-398} |
| RD_055025732582_000 | computation | Reference Data From Materials Project: {formula:PAuClF3,spaceGroup:Pcmn,id:mp-558523} |
| RD_055036952138_000 | computation | Reference Data From Materials Project: {formula:Na6FeSe4,spaceGroup:P6_3mc,id:mp-15071} |
| RD_055073336825_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:P-3m1,id:mp-7711} |
| RD_055074640338_000 | computation | OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_055078826534_000 | computation | Reference Data From Materials Project: {formula:Co4TeO8,spaceGroup:C2/m,id:mp-780537} |
| RD_055084906481_000 | computation | Reference Data From Materials Project: {formula:SrV2(PO5)2,spaceGroup:F2dd,id:mp-565464} |
| RD_055098620924_000 | computation | Reference Data From Materials Project: {formula:HfTc,spaceGroup:Pm-3m,id:mp-11460} |
| RD_055098825393_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe4(CoO6)3,spaceGroup:Pbam,id:mp-776197} |
| RD_055116440959_000 | computation | Reference Data From Materials Project: {formula:Te2Ru4(CO)11,spaceGroup:Pccn,id:mp-651231} |
| RD_055119754671_000 | computation | Reference Data From Materials Project: {formula:Cu6Mo5O18,spaceGroup:C2/c,id:mp-623575} |
| RD_055125863877_000 | computation | Reference Data From Materials Project: {formula:Ni3Ge,spaceGroup:Pm-3m,id:mp-21008} |
| RD_055145971864_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_055162202139_000 | computation | Reference Data From Materials Project: {formula:Ca2Ge7O16,spaceGroup:P-4b2,id:mp-29273} |
| RD_055170828975_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-778574} |
| RD_055193819359_000 | computation | BeO 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_055213705752_000 | computation | Reference Data From Materials Project: {formula:Cu4Bi7S12,spaceGroup:C2/m,id:mp-541149} |
| RD_055214555653_000 | computation | Reference Data From Materials Project: {formula:Y(BO2)3,spaceGroup:C2/c,id:mp-754903} |
| RD_055225700250_000 | computation | Reference Data From Materials Project: {formula:Li10Si2NiO10,spaceGroup:C2/m,id:mp-769428} |
| RD_055236480617_000 | computation | Reference Data From Materials Project: {formula:HgH4C4(NCl2)2,spaceGroup:P2_1/c,id:mp-736259} |
| RD_055260044897_000 | computation | Reference Data From Materials Project: {formula:Fe2CoSe4,spaceGroup:P1,id:mp-676089} |
| RD_055262118628_000 | computation | Reference Data From Materials Project: {formula:LiAg2P3(HO5)2,spaceGroup:P-1,id:mp-695951} |
| RD_055264099289_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)3,spaceGroup:P-62c,id:mp-775349} |
| RD_055265051668_000 | computation | Reference Data From Materials Project: {formula:Fe(PdSe)2,spaceGroup:Imcb,id:mp-12466} |
| RD_055265823553_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_055286016024_000 | computation | Reference Data From Materials Project: {formula:Ho14(PbS8)3,spaceGroup:C2,id:mp-675425} |
| RD_055322460417_000 | computation | Reference Data From Materials Project: {formula:Cs2Sr2O3,spaceGroup:P2_1/c,id:mp-753801} |
| RD_055328666210_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pcmn,id:mp-763309} |
| RD_055331864362_000 | computation | Reference Data From Materials Project: {formula:P2Os4C15O13F6,spaceGroup:C2/c,id:mp-667424} |
| RD_055342849913_000 | computation | Sn 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': 2} |
| RD_055357944628_000 | computation | Reference Data From Materials Project: {formula:SmH12(NO5)3,spaceGroup:P-1,id:mp-734266} |
| RD_055375064601_000 | computation | Reference Data From Materials Project: {formula:Cs3LaO3,spaceGroup:C2/m,id:mp-755198} |
| RD_055394799659_000 | computation | Reference Data From Materials Project: {formula:NbP2Se2Cl5,spaceGroup:P2_1/c,id:mp-570486} |
| RD_055407471312_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:P2_1/m,id:mp-36903} |
| RD_055407716845_000 | computation | Reference Data From Materials Project: {formula:Sr14La6Mg3Ti17O60,spaceGroup:Cm,id:mp-686467} |
| RD_055415496958_000 | computation | Reference Data From Materials Project: {formula:YbTbHg2,spaceGroup:Fm-3m,id:mp-865254} |
| RD_055425321391_000 | computation | Reference Data From Materials Project: {formula:MnVNi,spaceGroup:F-43m,id:mp-631555} |
| RD_055429075622_000 | computation | Reference Data From Materials Project: {formula:Yb2AgSn,spaceGroup:Fm-3m,id:mp-866212} |
| RD_055429317705_000 | computation | Reference Data From Materials Project: {formula:GaMo3,spaceGroup:Pm-3n,id:mp-2377} |
| RD_055437657542_000 | computation | Reference Data From Materials Project: {formula:Li2CeGe,spaceGroup:P6_3/mmc,id:mp-30042} |
| RD_055490089086_000 | computation | Reference Data From Materials Project: {formula:Ba(GeP)2,spaceGroup:P4_2mc,id:mp-27809} |
| RD_055500898068_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-532105} |
| RD_055503206792_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-647489} |
| RD_055510942426_000 | computation | Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:Fd-3m,id:mp-12533} |
| RD_055539864222_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:P6_3/mmc,id:mp-755358} |
| RD_055545151844_000 | computation | Reference Data From Materials Project: {formula:RbVGa(PO5)2,spaceGroup:P2_1/c,id:mp-863294} |
| RD_055557364579_000 | computation | Reference Data From Materials Project: {formula:Eu3BWO9,spaceGroup:P6_3,id:mp-566088} |
| RD_055563700974_000 | computation | Reference Data From Materials Project: {formula:NbI5,spaceGroup:P-1,id:mp-569578} |
| RD_055574004619_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P2_1/c,id:mp-767472} |
| RD_055588851857_000 | computation | Reference Data From Materials Project: {formula:V5Fe3O16,spaceGroup:P2,id:mp-690125} |
| RD_055605269033_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pnma,id:mp-777804} |
| RD_055610056342_000 | computation | Reference Data From Materials Project: {formula:Lu2CoB6,spaceGroup:Pmcb,id:mp-505543} |
| RD_055614595400_000 | computation | Reference Data From Materials Project: {formula:PrOs2,spaceGroup:P6_3/mmc,id:mp-567339} |
| RD_055625280399_000 | computation | Reference Data From Materials Project: {formula:Ba4Ho(RuO4)3,spaceGroup:R-3m,id:mp-560380} |
| RD_055659229917_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiO5,spaceGroup:P-1,id:mp-762705} |
| RD_055665784244_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_055667333861_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-626554} |
| RD_055689478335_000 | computation | Reference Data From Materials Project: {formula:Li2Co3(P2O7)2,spaceGroup:P2_1/c,id:mp-585378} |
| RD_055702498265_000 | computation | Reference Data From Materials Project: {formula:K2TiH2O3F4,spaceGroup:P2_1/c,id:mp-703516} |
| RD_055707212527_000 | computation | Reference Data From Materials Project: {formula:Na4Sr(SiO3)3,spaceGroup:R32,id:mp-559773} |
| RD_055711937343_000 | computation | Reference Data From Materials Project: {formula:NaFe3O5,spaceGroup:Pmnn,id:mp-541405} |
| RD_055717236909_000 | computation | Reference Data From Materials Project: {formula:Ba4LiBi3O11,spaceGroup:Cm2m,id:mp-775429} |
| RD_055725708594_000 | computation | Reference Data From Materials Project: {formula:ThCdHg2,spaceGroup:Fm-3m,id:mp-867346} |
| RD_055748401559_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_055778587700_000 | computation | Reference Data From Materials Project: {formula:CaGaN,spaceGroup:P4/nmm,id:mp-7263} |
| RD_055784369838_000 | computation | Reference Data From Materials Project: {formula:CoMoP,spaceGroup:Pmnb,id:mp-22262} |
| RD_055785561802_000 | computation | Reference Data From Materials Project: {formula:Te2SO7,spaceGroup:P2_1nm,id:mp-557480} |
| RD_055793363022_000 | computation | Reference Data From Materials Project: {formula:Li3Cr5O10,spaceGroup:P-1,id:mp-762282} |
| RD_055803488017_000 | computation | Reference Data From Materials Project: {formula:LiVO3,spaceGroup:C2/m,id:mp-775044} |
| RD_055817494133_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_055870178406_000 | computation | Reference Data From Materials Project: {formula:KTa2PO8,spaceGroup:R3,id:mp-773066} |
| RD_055898017059_000 | computation | Reference Data From Materials Project: {formula:MnRh,spaceGroup:Pm-3m,id:mp-417} |
| RD_055909378618_000 | computation | Reference Data From Materials Project: {formula:NdTe2BrO5,spaceGroup:I4/mmm,id:mp-557410} |
| RD_055911653138_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:P-1,id:mp-762568} |
| RD_055941759880_000 | computation | Reference Data From Materials Project: {formula:Si2Bi14IrI12,spaceGroup:P4/mcc,id:mp-23615} |
| RD_055949819881_000 | computation | Reference Data From Materials Project: {formula:Li6Ti2S6O,spaceGroup:P2_1/c,id:mp-770212} |
| RD_055963607949_000 | computation | Reference Data From Materials Project: {formula:MoSO6,spaceGroup:Pc2_1n,id:mp-704102} |
| RD_055975526245_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779175} |
| RD_055996451788_000 | computation | Reference Data From Materials Project: {formula:NbNi3,spaceGroup:I4/mmm,id:mp-11513} |
| RD_056002794444_000 | computation | Reference Data From Materials Project: {formula:GdPaO4,spaceGroup:I4_1/amd,id:mp-37014} |
| RD_056028752386_000 | computation | Reference Data From Materials Project: {formula:Ba3Na2Cr4F20,spaceGroup:P2_1/c,id:mp-566917} |
| RD_056045761152_000 | computation | Reference Data From Materials Project: {formula:NaF,spaceGroup:Fm-3m,id:mp-682} |
| RD_056061791333_000 | computation | Reference Data From Materials Project: {formula:PrMg2Ag,spaceGroup:Fm-3m,id:mp-11234} |
| RD_056069552638_000 | computation | Reference Data From Materials Project: {formula:LuP5O14,spaceGroup:Pnma,id:mp-773020} |
| RD_056078607005_000 | computation | Reference Data From Materials Project: {formula:LiMn5P3O13,spaceGroup:P-1,id:mp-762783} |
| RD_056080015459_000 | computation | Reference Data From Materials Project: {formula:Mn3(Ni17O20)2,spaceGroup:I4/mmm,id:mp-762377} |
| RD_056086593905_000 | computation | Reference Data From Materials Project: {formula:Co3(BO3)2,spaceGroup:Pnnm,id:mp-24876} |
| RD_056086945384_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_056091244444_000 | computation | Reference Data From Materials Project: {formula:Lu2Al3Co,spaceGroup:P6_3/mmc,id:mp-16490} |
| RD_056092689027_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sn,spaceGroup:Fm-3m,id:mp-3740} |
| RD_056109407065_000 | computation | Reference Data From Materials Project: {formula:LuTlO3,spaceGroup:Pnma,id:mp-754597} |
| RD_056111466631_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_417137948989_000 and ClusterEnergyAndForces_5atom_Si__TE_417137948989_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_056112534665_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-777612} |
| RD_056121798577_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:P2/c,id:mp-771238} |
| RD_056123427406_000 | computation | Fe 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_056142978837_000 | computation | Reference Data From Materials Project: {formula:PrCo4B,spaceGroup:P6/mmm,id:mp-11610} |
| RD_056147733253_000 | computation | FeO in AFLOW crystal prototype A3B4_hR14_166_acd_ch (metal-oxide; Fe3O4, ICSD #92356). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_056164401051_000 | computation | Reference Data From Materials Project: {formula:Nd6Al7Si5N3O25,spaceGroup:P1,id:mp-42036} |
| RD_056169662380_000 | computation | Reference Data From Materials Project: {formula:Ba2LuIrO6,spaceGroup:Fm-3m,id:mp-22594} |
| RD_056200360977_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_056202477352_000 | computation | Reference Data From Materials Project: {formula:Pr2(ZnGe2)3,spaceGroup:Cmcm,id:mp-18209} |
| RD_056208244889_000 | computation | Reference Data From Materials Project: {formula:Na26In4O19,spaceGroup:Cc,id:mp-532091} |
| RD_056224758470_000 | computation | Reference Data From Materials Project: {formula:Ba(FeS2)2,spaceGroup:I4,id:mp-675078} |
| RD_056229572608_000 | computation | Reference Data From Materials Project: {formula:Ca2Si5N8,spaceGroup:Cc,id:mp-28922} |
| RD_056233007906_000 | computation | Reference Data From Materials Project: {formula:LiMnCO3F2,spaceGroup:Pmcn,id:mp-767660} |
| RD_056259001214_000 | computation | Reference Data From Materials Project: {formula:U7(Pd3S4)8,spaceGroup:Im3,id:mp-531882} |
| RD_056268945643_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_056274422240_000 | computation | Reference Data From Materials Project: {formula:Ti5Ge3,spaceGroup:P6_3/mcm,id:mp-568151} |
| RD_056284411950_000 | computation | Reference Data From Materials Project: {formula:Mn4CuO8,spaceGroup:C2/m,id:mp-771472} |
| RD_056285403386_000 | computation | Reference Data From Materials Project: {formula:ReO2F3,spaceGroup:P2_1/c,id:mp-556419} |
| RD_056312593669_000 | computation | Reference Data From Materials Project: {formula:YbSr2RuO6,spaceGroup:P2_1/c,id:mp-555510} |
| RD_056326936883_000 | computation | Reference Data From Materials Project: {formula:MgCdH4(N2O5)2,spaceGroup:C2/c,id:mp-722714} |
| RD_056332029768_000 | computation | Reference Data From Materials Project: {formula:TmMgRh2,spaceGroup:Fm-3m,id:mp-865230} |
| RD_056360611067_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:Cmc2_1,id:mp-867561} |
| RD_056367139110_000 | computation | Reference Data From Materials Project: {formula:Cd4OF6,spaceGroup:P4_2/nmc,id:mp-28855} |
| RD_056376623124_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557418} |
| RD_056379583690_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_689537337370_000 and ClusterEnergyAndForces_4atom_Si__TE_689537337370_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_056389440956_000 | computation | Reference Data From Materials Project: {formula:FeSn,spaceGroup:P6/mmm,id:mp-21260} |
| RD_056397021377_000 | computation | Reference Data From Materials Project: {formula:InH8C8N4Cl7,spaceGroup:P2_12_12,id:mp-736446} |
| RD_056431408937_000 | computation | Reference Data From Materials Project: {formula:Mg2Cu,spaceGroup:Imcb,id:mp-865014} |
| RD_056432841684_000 | computation | Reference Data From Materials Project: {formula:Sc2RuPt,spaceGroup:Fm-3m,id:mp-862371} |
| RD_056435833581_000 | computation | Reference Data From Materials Project: {formula:Fe5Cu(PO4)6,spaceGroup:R3,id:mp-771903} |
| RD_056454510187_000 | computation | Reference Data From Materials Project: {formula:K3CoO2,spaceGroup:Pcmn,id:mp-31577} |
| RD_056454806279_000 | computation | Reference Data From Materials Project: {formula:Tl3PO4,spaceGroup:P6_3,id:mp-5709} |
| RD_056480771900_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557591} |
| RD_056509159444_000 | computation | Reference Data From Materials Project: {formula:Y2AlSi2,spaceGroup:Immm,id:mp-10527} |
| RD_056520205049_000 | computation | Reference Data From Materials Project: {formula:ErMn2O5,spaceGroup:Pmcb,id:mp-19345} |
| RD_056536096921_000 | computation | Reference Data From Materials Project: {formula:Mn3NiN,spaceGroup:Pm-3m,id:mp-20362} |
| RD_056546783356_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:Fm-3m,id:mp-1315} |
| RD_056558100262_000 | computation | Reference Data From Materials Project: {formula:Li9Fe3P8O29,spaceGroup:P-3c1,id:mp-579738} |
| RD_056564484236_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-636297} |
| RD_056579086099_000 | computation | Reference Data From Materials Project: {formula:TaBiO4,spaceGroup:P-1,id:mp-560261} |
| RD_056603131314_000 | computation | Reference Data From Materials Project: {formula:Li26(B24O)3,spaceGroup:P1,id:mp-685675} |
| RD_056606341627_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fm-3m,id:mp-2343} |
| RD_056610920337_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:Pm-3m,id:mp-10694} |
| RD_056616677256_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:P-1,id:mp-715482} |
| RD_056623889122_000 | computation | Reference Data From Materials Project: {formula:NdCrGe3,spaceGroup:P6_3/mmc,id:mp-13008} |
| RD_056633219438_000 | computation | AlMn in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_056636031141_000 | computation | Reference Data From Materials Project: {formula:Mn3(Ni10P3)2,spaceGroup:Fm-3m,id:mp-21642} |
| RD_056641906241_000 | computation | Reference Data From Materials Project: {formula:Cs3NaLi2(BO3)2,spaceGroup:P-1,id:mp-607931} |
| RD_056649007433_000 | computation | Reference Data From Materials Project: {formula:Li10FeCo9O20,spaceGroup:P1,id:mp-764262} |
| RD_056652524662_000 | computation | Reference Data From Materials Project: {formula:Zn3Co2(CN)12,spaceGroup:R-3c,id:mp-542858} |
| RD_056658228627_000 | computation | Reference Data From Materials Project: {formula:NaCdPO4,spaceGroup:Pcmn,id:mp-6684} |
| RD_056676824282_000 | computation | Reference Data From Materials Project: {formula:NdPd3S4,spaceGroup:Pm-3n,id:mp-15227} |
| RD_056688205545_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_056697264612_000 | computation | Reference Data From Materials Project: {formula:Na3SO4F,spaceGroup:P-43m,id:mp-547029} |
| RD_056699080135_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I222,id:mp-550679} |
| RD_056716679344_000 | computation | Reference Data From Materials Project: {formula:BaPd5,spaceGroup:P6/mmm,id:mp-2606} |
| RD_056723355363_000 | computation | Reference Data From Materials Project: {formula:SrAsPt,spaceGroup:P6_3/mmc,id:mp-8456} |
| RD_056725477792_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-559737} |
| RD_056748245325_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-778542} |
| RD_056756705153_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P3,id:mp-762921} |
| RD_056759651787_000 | computation | Reference Data From Materials Project: {formula:SrV2O6,spaceGroup:Pmnb,id:mp-19038} |
| RD_056760817162_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_056777865816_000 | computation | Reference Data From Materials Project: {formula:Np2Se3,spaceGroup:I-42d,id:mp-684922} |
| RD_056780049010_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:Fm-3m,id:mp-370} |
| RD_056794591398_000 | computation | Reference Data From Materials Project: {formula:RbGe3,spaceGroup:P6_3/mmc,id:mp-862769} |
| RD_056810925741_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_196824359333_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_196824359333_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_056838056213_000 | computation | Reference Data From Materials Project: {formula:CrBrO,spaceGroup:Pmmn,id:mp-31725} |
| RD_056847520199_000 | computation | Reference Data From Materials Project: {formula:LiAsF6,spaceGroup:R-3,id:mp-9144} |
| RD_056852826663_000 | computation | Reference Data From Materials Project: {formula:NbPO5,spaceGroup:P4/nmm,id:mp-4888} |
| RD_056865455582_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764660} |
| RD_056884854016_000 | computation | Reference Data From Materials Project: {formula:CsTiBr3,spaceGroup:P6_3/mmc,id:mp-22962} |
| RD_056892196651_000 | computation | Reference Data From Materials Project: {formula:K5B19O31,spaceGroup:C2/c,id:mp-554996} |
| RD_056897059414_000 | computation | Reference Data From Materials Project: {formula:UGeS,spaceGroup:P4/nmm,id:mp-638018} |
| RD_056903204479_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:P2_1/c,id:mp-755459} |
| RD_056921791264_000 | computation | Reference Data From Materials Project: {formula:Bi2WO6,spaceGroup:C2/m,id:mp-565893} |
| RD_056942761258_000 | computation | Reference Data From Materials Project: {formula:FeBr2,spaceGroup:P-3m1,id:mp-22880} |
| RD_056944590462_000 | computation | Reference Data From Materials Project: {formula:ErNbRu2,spaceGroup:Fm-3m,id:mp-867919} |
| RD_056956033760_000 | computation | Reference Data From Materials Project: {formula:Eu(NiAs)2,spaceGroup:I4/mmm,id:mp-6992} |
| RD_056963424145_000 | computation | Reference Data From Materials Project: {formula:Na3Sb(PO4)2,spaceGroup:P2_1/c,id:mp-776965} |
| RD_056967052484_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:C2/c,id:mp-755107} |
| RD_056974341403_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(PO4)2,spaceGroup:Pc,id:mp-26794} |
| RD_056981758458_000 | computation | Reference Data From Materials Project: {formula:CaSe,spaceGroup:Fm-3m,id:mp-1415} |
| RD_057025781647_000 | computation | Reference Data From Materials Project: {formula:TmRh,spaceGroup:Pm-3m,id:mp-11564} |
| RD_057044181620_000 | computation | Reference Data From Materials Project: {formula:TiHg,spaceGroup:P4/mmm,id:mp-1526} |
| RD_057048964048_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_057072312803_000 | computation | Reference Data From Materials Project: {formula:NO,spaceGroup:P2_1/c,id:mp-31000} |
| RD_057077166553_000 | computation | Reference Data From Materials Project: {formula:RbCO2,spaceGroup:P2_1/c,id:mp-555512} |
| RD_057088683327_000 | computation | Reference Data From Materials Project: {formula:U(CoP)2,spaceGroup:P4/nmm,id:mp-611623} |
| RD_057094016533_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2/m,id:mp-765751} |
| RD_057104922209_000 | computation | Reference Data From Materials Project: {formula:CsTiH24(SO10)2,spaceGroup:Pbca,id:mp-699488} |
| RD_057106282332_000 | computation | Reference Data From Materials Project: {formula:CaSmHg2,spaceGroup:Fm-3m,id:mp-866014} |
| RD_057134928286_000 | computation | Reference Data From Materials Project: {formula:Ba2YNbO6,spaceGroup:Fm-3m,id:mp-7251} |
| RD_057136780747_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:C2/m,id:mp-762391} |
| RD_057145428869_000 | computation | Reference Data From Materials Project: {formula:BaIrO3,spaceGroup:C2/c,id:mp-4307} |
| RD_057153712991_000 | computation | Reference Data From Materials Project: {formula:P2WO8,spaceGroup:P2_1/c,id:mp-767803} |
| RD_057160838734_000 | computation | Reference Data From Materials Project: {formula:Nd2Ru2O7,spaceGroup:Fd-3m,id:mp-19930} |
| RD_057167986288_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_057172555441_000 | computation | Reference Data From Materials Project: {formula:LiFe2P2HO8,spaceGroup:P-1,id:mp-763773} |
| RD_057178853442_000 | computation | Reference Data From Materials Project: {formula:CsMgH3,spaceGroup:Pmnm,id:mp-571020} |
| RD_057211268713_000 | computation | Reference Data From Materials Project: {formula:AuBr,spaceGroup:P4_2/ncm,id:mp-505366} |
| RD_057223422479_000 | computation | Reference Data From Materials Project: {formula:ErTl,spaceGroup:P4/mmm,id:mp-1054} |
| RD_057231749451_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_057254051350_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_463637601799_000 and ClusterEnergyAndForces_3atom_Si__TE_463637601799_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_057256949046_000 | computation | Reference Data From Materials Project: {formula:Tl2Ge2Se5,spaceGroup:C2/c,id:mp-540818} |
| RD_057271394759_000 | computation | Reference Data From Materials Project: {formula:LiV6P7O24,spaceGroup:P2_1/m,id:mp-504315} |
| RD_057276887830_000 | computation | Reference Data From Materials Project: {formula:La3(GaNi)2,spaceGroup:Pbcm,id:mp-21529} |
| RD_057294674960_000 | computation | Reference Data From Materials Project: {formula:KB6,spaceGroup:Pm-3m,id:mp-1076} |
| RD_057303800290_000 | computation | Reference Data From Materials Project: {formula:Ba2Sb,spaceGroup:I4/mmm,id:mp-9908} |
| RD_057319754739_000 | computation | Reference Data From Materials Project: {formula:Li4HfO4,spaceGroup:Cmcm,id:mp-756299} |
| RD_057320481704_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1cn,id:mp-764346} |
| RD_057326939287_000 | computation | Reference Data From Materials Project: {formula:Cr3Co(PO4)4,spaceGroup:Pm,id:mp-775472} |
| RD_057334361235_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Pbn2_1,id:mp-230} |
| RD_057339161775_000 | computation | Reference Data From Materials Project: {formula:Li3Mo(PO3)8,spaceGroup:C2,id:mp-540212} |
| RD_057342260612_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_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_057382292199_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-775182} |
| RD_057412080398_000 | computation | Reference Data From Materials Project: {formula:Ca(MgSb)2,spaceGroup:P-3m1,id:mp-9565} |
| RD_057419762593_000 | computation | Reference Data From Materials Project: {formula:K5Pb24,spaceGroup:I-43m,id:mp-21613} |
| RD_057422123201_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_057423993474_000 | computation | Reference Data From Materials Project: {formula:NaSmO2,spaceGroup:I4_1/amd,id:mp-754027} |
| RD_057438734861_000 | computation | Reference Data From Materials Project: {formula:TbTmO3,spaceGroup:Pbnm,id:mp-756762} |
| RD_057460544707_000 | computation | Reference Data From Materials Project: {formula:Tl3VS4,spaceGroup:I-43m,id:mp-5513} |
| RD_057507552520_000 | computation | Reference Data From Materials Project: {formula:EuKNaNbO5,spaceGroup:P4/nmm,id:mp-20737} |
| RD_057525111122_000 | computation | FeN in AFLOW crystal prototype A3B_oC16_20_ac_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_057536996319_000 | computation | Reference Data From Materials Project: {formula:GdNi5,spaceGroup:P6/mmm,id:mp-21305} |
| RD_057538968788_000 | computation | Reference Data From Materials Project: {formula:Tm4(B2O5)3,spaceGroup:C2/c,id:mp-772919} |
| RD_057544268600_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1/c,id:mp-779366} |
| RD_057554235945_000 | computation | Reference Data From Materials Project: {formula:Ba2Ta2O7,spaceGroup:Cmcm,id:mp-770239} |
| RD_057558056096_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:P3_2,id:mp-614951} |
| RD_057561619996_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Co5O18,spaceGroup:Pbam,id:mp-777142} |
| RD_057563897379_000 | computation | Reference Data From Materials Project: {formula:TmNiBi,spaceGroup:F-43m,id:mp-568269} |
| RD_057571289087_000 | computation | Reference Data From Materials Project: {formula:Na6B4Sb2SO16,spaceGroup:Fd3,id:mp-780353} |
| RD_057572120272_000 | computation | Reference Data From Materials Project: {formula:MnHg2C6(SN)6,spaceGroup:P2_1/c,id:mp-645044} |
| RD_057572206064_000 | computation | Ag in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_057600181253_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555773} |
| RD_057603966452_000 | computation | Reference Data From Materials Project: {formula:K3NpO2F5,spaceGroup:I4_1/a,id:mp-9637} |
| RD_057642448357_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_121,id:mp-558819} |
| RD_057682157724_000 | computation | Reference Data From Materials Project: {formula:KCu4AsS4,spaceGroup:P2_1,id:mp-557728} |
| RD_057686952860_000 | computation | Reference Data From Materials Project: {formula:LaCo2,spaceGroup:Fd-3m,id:mp-568769} |
| RD_057688007624_000 | computation | Reference Data From Materials Project: {formula:Sc6Ni18Ge11,spaceGroup:Immm,id:mp-569969} |
| RD_057694198439_000 | computation | Reference Data From Materials Project: {formula:Zn2TeBr2O3,spaceGroup:Pnaa,id:mp-558350} |
| RD_057708954905_000 | computation | Reference Data From Materials Project: {formula:TiGa2O5,spaceGroup:C2/c,id:mp-752733} |
| RD_057718065581_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769518} |
| RD_057724778129_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_057737916195_000 | computation | Reference Data From Materials Project: {formula:Be13Sb,spaceGroup:Fm-3c,id:mp-13608} |
| RD_057750383903_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764703} |
| RD_057761162757_000 | computation | Reference Data From Materials Project: {formula:Mn2Ru(CN)6,spaceGroup:P-31m,id:mp-569321} |
| RD_057777888445_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:R3,id:mp-601706} |
| RD_057803040372_000 | computation | Reference Data From Materials Project: {formula:CrH10SO9,spaceGroup:P-1,id:mp-744790} |
| RD_057817702618_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:Pm,id:mp-707515} |
| RD_057836686038_000 | computation | Reference Data From Materials Project: {formula:Fe3Ni2P6WO24,spaceGroup:R3,id:mp-851295} |
| RD_057850898894_000 | computation | Reference Data From Materials Project: {formula:VCdClO3,spaceGroup:Pmcn,id:mp-567671} |
| RD_057851577881_000 | computation | Reference Data From Materials Project: {formula:Mg2PdRh,spaceGroup:Fm-3m,id:mp-864969} |
| RD_057853141963_000 | computation | Reference Data From Materials Project: {formula:Tl3PO4,spaceGroup:P6_3,id:mp-5709} |
| RD_057854225966_000 | computation | Reference Data From Materials Project: {formula:Yb3Al5O12,spaceGroup:Ia-3d,id:mp-3800} |
| RD_057861043735_000 | computation | Reference Data From Materials Project: {formula:NbRh,spaceGroup:P2/m,id:mp-567345} |
| RD_057868786596_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556155} |
| RD_057873581768_000 | computation | Reference Data From Materials Project: {formula:NaCa2TiSi2O8F,spaceGroup:P1,id:mp-667200} |
| RD_057887283792_000 | computation | Reference Data From Materials Project: {formula:Br,spaceGroup:Im-3m,id:mp-673171} |
| RD_057889324654_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:P6_3/mmc,id:mp-7964} |
| RD_057892059350_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_057927228298_000 | computation | Reference Data From Materials Project: {formula:GdCd,spaceGroup:Pm-3m,id:mp-1031} |
| RD_057930190067_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P6_3mc,id:mp-8884} |
| RD_057930880948_000 | computation | Reference Data From Materials Project: {formula:Cd3N2,spaceGroup:Ia3,id:mp-569957} |
| RD_057952669030_000 | computation | Reference Data From Materials Project: {formula:La3Sn13Rh4,spaceGroup:I4_132,id:mp-640274} |
| RD_057965472323_000 | computation | Reference Data From Materials Project: {formula:LiNbS2,spaceGroup:P6_3/mmc,id:mp-7936} |
| RD_057975325531_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-766062} |
| RD_057984593557_000 | computation | Reference Data From Materials Project: {formula:CsAg5Se3,spaceGroup:P4_2/mnm,id:mp-10480} |
| RD_057995802810_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn4(Fe2O9)2,spaceGroup:Pb2_1m,id:mp-769429} |
| RD_058014759851_000 | computation | Reference Data From Materials Project: {formula:VH14C4NO2F3,spaceGroup:P-1,id:mp-565487} |
| RD_058042286620_000 | computation | Reference Data From Materials Project: {formula:EuTe,spaceGroup:Pm-3m,id:mp-19736} |
| RD_058054785983_000 | computation | Reference Data From Materials Project: {formula:SnAs,spaceGroup:Fm-3m,id:mp-2182} |
| RD_058063371736_000 | computation | Reference Data From Materials Project: {formula:CaSi2(NO)2,spaceGroup:P2_1,id:mp-556884} |
| RD_058068043455_000 | computation | Reference Data From Materials Project: {formula:Ba2TmNbO6,spaceGroup:Fm-3m,id:mp-12642} |
| RD_058111156826_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P4_2/nnm,id:mp-704184} |
| RD_058111785086_000 | computation | Reference Data From Materials Project: {formula:UPb,spaceGroup:I4_1/amd,id:mp-571407} |
| RD_058112856403_000 | computation | Reference Data From Materials Project: {formula:Rb(WCl3)3,spaceGroup:P-3,id:mp-571180} |
| RD_058140037577_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1/c,id:mp-764842} |
| RD_058141953933_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_058156633754_000 | computation | Reference Data From Materials Project: {formula:InI3,spaceGroup:P2_1/c,id:mp-567789} |
| RD_058172590287_000 | computation | Reference Data From Materials Project: {formula:LiNi2P3O11,spaceGroup:C2,id:mp-32389} |
| RD_058177469192_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-780630} |
| RD_058223434476_000 | computation | Reference Data From Materials Project: {formula:TiBeIr2,spaceGroup:Fm-3m,id:mp-866154} |
| RD_058243413408_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:C2/c,id:mp-769026} |
| RD_058247460600_000 | computation | Reference Data From Materials Project: {formula:Sb3P6WO24,spaceGroup:R3,id:mp-775210} |
| RD_058249762955_000 | computation | Reference Data From Materials Project: {formula:La3Zn3Ge2SbO14,spaceGroup:P321,id:mp-672262} |
| RD_058257975799_000 | computation | TeZn 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_058262031350_000 | computation | Reference Data From Materials Project: {formula:Na2LiCuP2O7,spaceGroup:P2_1/c,id:mp-776424} |
| RD_058268298713_000 | computation | Reference Data From Materials Project: {formula:Li7Ti7O16,spaceGroup:R3m,id:mp-34052} |
| RD_058275091834_000 | computation | Reference Data From Materials Project: {formula:TiFeSe,spaceGroup:F-43m,id:mp-961660} |
| RD_058314675524_000 | computation | Reference Data From Materials Project: {formula:Li5V4O8,spaceGroup:R3m,id:mp-771611} |
| RD_058315332963_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:P6_3/mmc,id:mp-571249} |
| RD_058318926934_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF)2,spaceGroup:Pmcm,id:mp-765172} |
| RD_058320931682_000 | computation | Reference Data From Materials Project: {formula:Cs5In3As4,spaceGroup:P2_1/c,id:mp-582182} |
| RD_058355306762_000 | computation | Reference Data From Materials Project: {formula:Tm2Ni12P7,spaceGroup:P-6,id:mp-541971} |
| RD_058366203883_000 | computation | Reference Data From Materials Project: {formula:ClF3,spaceGroup:Pcmn,id:mp-556767} |
| RD_058367143308_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P2_1/c,id:mp-540277} |
| RD_058407936102_000 | computation | Reference Data From Materials Project: {formula:CeAl5Pt3,spaceGroup:Pmcn,id:mp-672344} |
| RD_058423047916_000 | computation | Reference Data From Materials Project: {formula:Co2H21S3(NO2)6,spaceGroup:P2_1/c,id:mp-744397} |
| RD_058437796638_000 | computation | Reference Data From Materials Project: {formula:LaCrO3,spaceGroup:Pm-3m,id:mp-18841} |
| RD_058441617265_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_058449909242_000 | computation | NbNi in AFLOW crystal prototype AB3_oP8_59_a_be (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_058457439165_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P2_1/c,id:mp-761421} |
| RD_058464747416_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5Sb3O16,spaceGroup:Cm,id:mp-762510} |
| RD_058467570125_000 | computation | Reference Data From Materials Project: {formula:Li3V2OF7,spaceGroup:Cm,id:mp-764195} |
| RD_058474951161_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fd-3m,id:mp-504100} |
| RD_058517010946_000 | computation | Reference Data From Materials Project: {formula:CsAu3S2,spaceGroup:P-3m1,id:mp-9384} |
| RD_058559206158_000 | computation | Reference Data From Materials Project: {formula:NaHo2F7,spaceGroup:P1,id:mp-676779} |
| RD_058598083623_000 | computation | Reference Data From Materials Project: {formula:La3Si2S8Br,spaceGroup:C2/c,id:mp-560523} |
| RD_058646556913_000 | computation | Reference Data From Materials Project: {formula:BaGd2O4,spaceGroup:Pmnb,id:mp-17143} |
| RD_058653752876_000 | computation | Reference Data From Materials Project: {formula:ErInCu,spaceGroup:P-62m,id:mp-3950} |
| RD_058669740331_000 | computation | Reference Data From Materials Project: {formula:TiMn2Si,spaceGroup:Fm-3m,id:mp-865652} |
| RD_058670434554_000 | computation | Reference Data From Materials Project: {formula:HfSiRu2,spaceGroup:Fm-3m,id:mp-866062} |
| RD_058675612469_000 | computation | Reference Data From Materials Project: {formula:Dy2CdPd2,spaceGroup:P4/mbm,id:mp-12977} |
| RD_058700716663_000 | computation | Reference Data From Materials Project: {formula:Li2V3SbO8,spaceGroup:P4_332,id:mp-849570} |
| RD_058710971040_000 | computation | Reference Data From Materials Project: {formula:DySnRh2,spaceGroup:Fm-3m,id:mp-866290} |
| RD_058718046127_000 | computation | Reference Data From Materials Project: {formula:Ga2CuO4,spaceGroup:Imma,id:mp-34783} |
| RD_058718198913_000 | computation | Reference Data From Materials Project: {formula:Mg7Mn5O12,spaceGroup:P3m1,id:mp-764245} |
| RD_058721928759_000 | computation | Reference Data From Materials Project: {formula:LiSc(SiO3)2,spaceGroup:C2/c,id:mp-6553} |
| RD_058729981524_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-779916} |
| RD_058735128222_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_058735162209_000 | computation | Reference Data From Materials Project: {formula:Ho2AlZn,spaceGroup:Fm-3m,id:mp-864674} |
| RD_058749222457_000 | computation | Reference Data From Materials Project: {formula:Ce25Ni49P33,spaceGroup:P-6m2,id:mp-680512} |
| RD_058753644622_000 | computation | Reference Data From Materials Project: {formula:Hf4NbGe4,spaceGroup:Pnam,id:mp-571038} |
| RD_058763491078_000 | computation | Reference Data From Materials Project: {formula:Sm(SiNi)2,spaceGroup:I4/mmm,id:mp-3939} |
| RD_058784424208_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:Pna2_1,id:mp-775837} |
| RD_058784534821_000 | computation | Reference Data From Materials Project: {formula:NbFeF6,spaceGroup:R-3,id:mp-558854} |
| RD_058806821007_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_058810086919_000 | computation | Reference Data From Materials Project: {formula:ThPd3,spaceGroup:P6_3/mmc,id:mp-570184} |
| RD_058820209296_000 | computation | Reference Data From Materials Project: {formula:LiMn2Fe3O8,spaceGroup:I2mm,id:mp-770029} |
| RD_058822746938_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pmnb,id:mp-543104} |
| RD_058823146873_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P4_2/mnm,id:mp-849435} |
| RD_058829187285_000 | computation | SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_058878426611_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:C2/c,id:mp-9515} |
| RD_058893776316_000 | computation | Reference Data From Materials Project: {formula:In7GeIrO8,spaceGroup:F-43m,id:mp-558992} |
| RD_058903615869_000 | computation | Reference Data From Materials Project: {formula:Na3In(PO4)2,spaceGroup:C2/m,id:mp-6017} |
| RD_058906927081_000 | computation | Reference Data From Materials Project: {formula:Eu3Tl,spaceGroup:P6_3/mmc,id:mp-867318} |
| RD_058907444192_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:P2_1/c,id:mp-765961} |
| RD_058918709484_000 | computation | Reference Data From Materials Project: {formula:KCuPO4,spaceGroup:Pbca,id:mp-649472} |
| RD_058927016195_000 | computation | Reference Data From Materials Project: {formula:Li4Co2C4SO16,spaceGroup:Fddd,id:mp-770515} |
| RD_058960867039_000 | computation | Reference Data From Materials Project: {formula:BaGaF5,spaceGroup:P2_12_12_1,id:mp-541629} |
| RD_058967818845_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2mm,id:mp-762907} |
| RD_058969529048_000 | computation | Reference Data From Materials Project: {formula:PrSc3(BO3)4,spaceGroup:C2/c,id:mp-18677} |
| RD_058973344444_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2Si2O9,spaceGroup:Pcan,id:mp-5996} |
| RD_059003306679_000 | computation | Reference Data From Materials Project: {formula:K2Be2(Si2O5)3,spaceGroup:Cmc2_1,id:mp-561549} |
| RD_059003544683_000 | computation | Reference Data From Materials Project: {formula:Dy2AgRu,spaceGroup:Fm-3m,id:mp-865161} |
| RD_059005134025_000 | computation | Reference Data From Materials Project: {formula:LiSm2OsO6,spaceGroup:P2_1/c,id:mp-12448} |
| RD_059009985578_000 | computation | Reference Data From Materials Project: {formula:GaHO2,spaceGroup:Pmn2_1,id:mp-23803} |
| RD_059021880219_000 | computation | Reference Data From Materials Project: {formula:LiHS,spaceGroup:P4_2/mbc,id:mp-30959} |
| RD_059028983466_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Sn(PO4)6,spaceGroup:R3,id:mp-853188} |
| RD_059067847960_000 | computation | Reference Data From Materials Project: {formula:NiH18C4S6(N2O)4,spaceGroup:P2_12_12_1,id:mp-604395} |
| RD_059077168385_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-766073} |
| RD_059088064973_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3B(HO3)4,spaceGroup:P-43n,id:mp-694981} |
| RD_059092985703_000 | computation | Reference Data From Materials Project: {formula:SrCuSb,spaceGroup:P6_3/mmc,id:mp-10749} |
| RD_059094176658_000 | computation | Reference Data From Materials Project: {formula:Dy(Al2Fe)4,spaceGroup:I4/mmm,id:mp-5091} |
| RD_059105631402_000 | computation | Reference Data From Materials Project: {formula:SbAsAuF9,spaceGroup:P2_1/c,id:mp-758923} |
| RD_059110121307_000 | computation | Reference Data From Materials Project: {formula:Mn3Rh,spaceGroup:Pm-3m,id:mp-2577} |
| RD_059118401269_000 | computation | Reference Data From Materials Project: {formula:ScGeRu,spaceGroup:P-62m,id:mp-9223} |
| RD_059144537821_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780197} |
| RD_059149152459_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:Fd-3m,id:mp-16720} |
| RD_059157650626_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSi,spaceGroup:P-3m1,id:mp-571566} |
| RD_059165884646_000 | computation | Reference Data From Materials Project: {formula:Zn2As2O7,spaceGroup:C2/m,id:mp-754262} |
| RD_059168608417_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:I23,id:mp-636934} |
| RD_059168847699_000 | computation | Reference Data From Materials Project: {formula:BaAg2SnS4,spaceGroup:I222,id:mp-555166} |
| RD_059168876223_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SO4)3,spaceGroup:C2/c,id:mp-770160} |
| RD_059202116724_000 | computation | Reference Data From Materials Project: {formula:Na2ZnP2(H5O6)2,spaceGroup:P2_1/c,id:mp-707459} |
| RD_059210539167_000 | computation | Reference Data From Materials Project: {formula:PmLiHg2,spaceGroup:Fm-3m,id:mp-862927} |
| RD_059216121111_000 | computation | Reference Data From Materials Project: {formula:LiMnB2O5,spaceGroup:C2/c,id:mp-773205} |
| RD_059217729759_000 | computation | Reference Data From Materials Project: {formula:LaSb2Au,spaceGroup:P4/nmm,id:mp-675224} |
| RD_059217751161_000 | computation | Reference Data From Materials Project: {formula:FeB,spaceGroup:Pmcn,id:mp-20787} |
| RD_059250242700_000 | computation | Reference Data From Materials Project: {formula:Nd6In22Pt13,spaceGroup:C2/m,id:mp-640054} |
| RD_059259169777_000 | computation | OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_059260647011_000 | computation | Reference Data From Materials Project: {formula:SmInPt,spaceGroup:P-62m,id:mp-646733} |
| RD_059267822756_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-773673} |
| RD_059276243959_000 | computation | Reference Data From Materials Project: {formula:UCuO4,spaceGroup:P2_1/c,id:mp-28073} |
| RD_059334567862_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pna2_1,id:mp-31591} |
| RD_059341187330_000 | computation | Reference Data From Materials Project: {formula:Bi2Se4Cl7,spaceGroup:P-1,id:mp-505564} |
| RD_059344417596_000 | computation | Reference Data From Materials Project: {formula:LiU3O8,spaceGroup:C2mm,id:mp-760476} |
| RD_059357155121_000 | computation | Reference Data From Materials Project: {formula:Ba4LiTa3O12,spaceGroup:P6_3mc,id:mp-16792} |
| RD_059373079021_000 | computation | Reference Data From Materials Project: {formula:Nd2SiTeO4,spaceGroup:P2_1/c,id:mp-17959} |
| RD_059421939688_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:Pnam,id:mp-765185} |
| RD_059428428528_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cc2m,id:mp-675771} |
| RD_059436930607_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_059486701490_000 | computation | Reference Data From Materials Project: {formula:GdMg3,spaceGroup:Fm-3m,id:mp-20534} |
| RD_059491982580_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2OF8,spaceGroup:Cc,id:mp-776724} |
| RD_059494877668_000 | computation | Reference Data From Materials Project: {formula:HgH2NCl,spaceGroup:Pmma,id:mp-643754} |
| RD_059515070412_000 | computation | Reference Data From Materials Project: {formula:Mg13Au41,spaceGroup:P6_3/mcm,id:mp-30407} |
| RD_059524590157_000 | computation | Reference Data From Materials Project: {formula:CsSbCl6,spaceGroup:C2/c,id:mp-567583} |
| RD_059525133846_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P2_1,id:mp-560173} |
| RD_059529596002_000 | computation | Reference Data From Materials Project: {formula:Cr2(MoO4)3,spaceGroup:P2_1/c,id:mp-704707} |
| RD_059538594333_000 | computation | Reference Data From Materials Project: {formula:Ho2CuRh,spaceGroup:Fm-3m,id:mp-867284} |
| RD_059540915858_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P1,id:mp-674644} |
| RD_059545102614_000 | computation | Reference Data From Materials Project: {formula:K(AsRh)2,spaceGroup:I4/mmm,id:mp-34232} |
| RD_059550749731_000 | computation | Reference Data From Materials Project: {formula:BaHgO2,spaceGroup:R-3m,id:mp-3915} |
| RD_059557406987_000 | computation | Reference Data From Materials Project: {formula:ThSi2,spaceGroup:I4_1/amd,id:mp-2844} |
| RD_059559195012_000 | computation | Reference Data From Materials Project: {formula:Ba11Sb10,spaceGroup:Immm,id:mp-542428} |
| RD_059564566066_000 | computation | Reference Data From Materials Project: {formula:MnTcPd,spaceGroup:F-43m,id:mp-631342} |
| RD_059594322520_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:P-1,id:mp-850247} |
| RD_059602148566_000 | computation | Reference Data From Materials Project: {formula:CeHg2,spaceGroup:P6/mmm,id:mp-30506} |
| RD_059607902102_000 | computation | Reference Data From Materials Project: {formula:Li2CaIn,spaceGroup:Fm-3m,id:mp-865890} |
| RD_059660106802_000 | computation | Reference Data From Materials Project: {formula:La3Fe2S7,spaceGroup:P6_3,id:mp-675895} |
| RD_059665610138_000 | computation | Reference Data From Materials Project: {formula:BaLu2O4,spaceGroup:Pnma,id:mp-752442} |
| RD_059688652576_000 | computation | Reference Data From Materials Project: {formula:PH3,spaceGroup:P1,id:mp-696588} |
| RD_059689000438_000 | computation | Reference Data From Materials Project: {formula:Li2Ti7O15,spaceGroup:C2/m,id:mp-756565} |
| RD_059690678008_000 | computation | Reference Data From Materials Project: {formula:TmSi3Rh5,spaceGroup:P6_3/m,id:mp-15308} |
| RD_059696503520_000 | computation | Reference Data From Materials Project: {formula:HfNiPb,spaceGroup:F-43m,id:mp-961732} |
| RD_059702349199_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:P4_332,id:mp-774302} |
| RD_059718070172_000 | computation | Reference Data From Materials Project: {formula:RbNaSi2O5,spaceGroup:P2_1/c,id:mp-557656} |
| RD_059718391918_000 | computation | Reference Data From Materials Project: {formula:Nd(BIr)4,spaceGroup:P4_2/n,id:mp-9584} |
| RD_059731399046_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Pc,id:mp-850064} |
| RD_059752438876_000 | computation | Reference Data From Materials Project: {formula:Er(GeRu)2,spaceGroup:I4/mmm,id:mp-571296} |
| RD_059758969177_000 | computation | Reference Data From Materials Project: {formula:LiLa4MnO8,spaceGroup:I4_1/amd,id:mp-770950} |
| RD_059769911719_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_297342821162_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_297342821162_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_059786181608_000 | computation | Reference Data From Materials Project: {formula:Na7V2O6,spaceGroup:C2/c,id:mp-849512} |
| RD_059830050446_000 | computation | Reference Data From Materials Project: {formula:Dy2CuRu,spaceGroup:Fm-3m,id:mp-865220} |
| RD_059860457958_000 | computation | CaSi in AFLOW crystal prototype AB2_tI24_141_c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_059860469069_000 | computation | Reference Data From Materials Project: {formula:Co2(GeSe)3,spaceGroup:R-3,id:mp-5094} |
| RD_059866867877_000 | computation | Reference Data From Materials Project: {formula:Nd2SnHg,spaceGroup:Fm-3m,id:mp-864633} |
| RD_059878998877_000 | computation | Reference Data From Materials Project: {formula:Cu3Pt,spaceGroup:Pm-3m,id:mp-12086} |
| RD_059889734696_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2_1/c,id:mp-755066} |
| RD_059890917058_000 | computation | Reference Data From Materials Project: {formula:GdMgCd2,spaceGroup:Fm-3m,id:mp-865590} |
| RD_059915551894_000 | computation | Reference Data From Materials Project: {formula:GaNiRh2,spaceGroup:Fm-3m,id:mp-866037} |
| RD_059928065051_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_059929807429_000 | computation | Reference Data From Materials Project: {formula:GaTc2W,spaceGroup:Fm-3m,id:mp-865746} |
| RD_059953355222_000 | computation | Reference Data From Materials Project: {formula:RbUO3,spaceGroup:Pm-3m,id:mp-11775} |
| RD_059953961353_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3,id:mp-558115} |
| RD_059957114350_000 | computation | Reference Data From Materials Project: {formula:ScTl2W,spaceGroup:Fm-3m,id:mp-631406} |
| RD_059968357650_000 | computation | Reference Data From Materials Project: {formula:Tb2Mg,spaceGroup:I4/mmm,id:mp-13498} |
| RD_059972087050_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3BiO8,spaceGroup:R-3m,id:mp-769779} |
| RD_059992689327_000 | computation | Reference Data From Materials Project: {formula:KFe2S3,spaceGroup:Ccmm,id:mp-22035} |
| RD_060015223960_000 | computation | Reference Data From Materials Project: {formula:In5Se5Cl,spaceGroup:P2_1/m,id:mp-568603} |
| RD_060034199604_000 | computation | Reference Data From Materials Project: {formula:U7Te12,spaceGroup:P-6,id:mp-20414} |
| RD_060055329563_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:C2/m,id:mp-762802} |
| RD_060063985579_000 | computation | Reference Data From Materials Project: {formula:Ti5Sb2Rh,spaceGroup:I4/mcm,id:mp-16687} |
| RD_060075492417_000 | computation | Reference Data From Materials Project: {formula:Li2Sn3(P2O7)2,spaceGroup:P-1,id:mp-757547} |
| RD_060076029622_000 | computation | CPt 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_060081917623_000 | computation | Reference Data From Materials Project: {formula:Ho2InGe2,spaceGroup:P4/mbm,id:mp-12434} |
| RD_060094598058_000 | computation | Reference Data From Materials Project: {formula:Sr2ScF7,spaceGroup:P2_1/c,id:mp-14926} |
| RD_060128762592_000 | computation | Reference Data From Materials Project: {formula:NdBC,spaceGroup:P2_12_12_1,id:mp-568966} |
| RD_060147415455_000 | computation | Reference Data From Materials Project: {formula:CsTaGeS5,spaceGroup:P-1,id:mp-865606} |
| RD_060185275673_000 | computation | Li in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_060187862299_000 | computation | Reference Data From Materials Project: {formula:BaInCo4O7,spaceGroup:P6_3mc,id:mp-25737} |
| RD_060195177438_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P2_1,id:mp-780023} |
| RD_060198050100_000 | computation | Reference Data From Materials Project: {formula:Mn2VNi3(PO4)6,spaceGroup:R3,id:mp-763171} |
| RD_060210632758_000 | computation | Reference Data From Materials Project: {formula:Cr2CdH14(NO2)4,spaceGroup:P-1,id:mp-24929} |
| RD_060211721625_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_060217213663_000 | computation | Reference Data From Materials Project: {formula:Er10Ti6O27,spaceGroup:Cm,id:mp-37727} |
| RD_060220336109_000 | computation | Reference Data From Materials Project: {formula:Li10Mn23O48,spaceGroup:Cm,id:mp-705903} |
| RD_060228508899_000 | computation | Reference Data From Materials Project: {formula:HfSnRh,spaceGroup:P-62c,id:mp-2960} |
| RD_060249400185_000 | computation | Reference Data From Materials Project: {formula:Li2TiP3O10,spaceGroup:P2_1/c,id:mp-757305} |
| RD_060255159371_000 | computation | Reference Data From Materials Project: {formula:FeCuSe2,spaceGroup:P-42m,id:mp-505244} |
| RD_060267042261_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-540222} |
| RD_060268957179_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:Cm,id:mp-540227} |
| RD_060314569993_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:P2_1/m,id:mp-632286} |
| RD_060333916709_000 | computation | Reference Data From Materials Project: {formula:KCoPCO7,spaceGroup:P2_1,id:mp-773502} |
| RD_060344724349_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14049} |
| RD_060355845350_000 | computation | Reference Data From Materials Project: {formula:Ho7Co6Sn23,spaceGroup:P-3m1,id:mp-5321} |
| RD_060357815571_000 | computation | Reference Data From Materials Project: {formula:Ni3(PbSe)2,spaceGroup:R-3m,id:mp-19747} |
| RD_060368783194_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_060372198498_000 | computation | Reference Data From Materials Project: {formula:Ti3CoCu2(PO4)6,spaceGroup:R3,id:mp-776009} |
| RD_060377977884_000 | computation | Reference Data From Materials Project: {formula:NbSbRu,spaceGroup:F-43m,id:mp-505297} |
| RD_060383107125_000 | computation | Reference Data From Materials Project: {formula:SrBiAu,spaceGroup:P6_3/mmc,id:mp-31141} |
| RD_060391156282_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P5O16,spaceGroup:P2/c,id:mp-31885} |
| RD_060405915397_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_060447990631_000 | computation | Reference Data From Materials Project: {formula:H8PtN2(ClO)2,spaceGroup:P2_1/m,id:mp-722189} |
| RD_060449548570_000 | computation | Fe 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_060471563011_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo2C3,spaceGroup:C2/m,id:mp-13264} |
| RD_060473499318_000 | computation | Reference Data From Materials Project: {formula:K6Na15Tl18H,spaceGroup:Pm3,id:mp-733675} |
| RD_060476690833_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:R3m,id:mp-10014} |
| RD_060495309584_000 | computation | Reference Data From Materials Project: {formula:Sm2In,spaceGroup:P6_3/mmc,id:mp-19816} |
| RD_060522079309_000 | computation | Reference Data From Materials Project: {formula:Na2V2O5,spaceGroup:Pcan,id:mp-779376} |