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_557292068615_000 | computation | Reference Data From Materials Project: {formula:Ti7Cl16,spaceGroup:Pmnn,id:mp-540671} |
| RD_557296743160_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-764471} |
| RD_557300331900_000 | computation | Reference Data From Materials Project: {formula:Lu2CdIn,spaceGroup:Fm-3m,id:mp-866211} |
| RD_557301839199_000 | computation | Reference Data From Materials Project: {formula:ScReTc2,spaceGroup:Fm-3m,id:mp-862609} |
| RD_557325955434_000 | computation | Reference Data From Materials Project: {formula:NdAg(PO3)4,spaceGroup:P2_1/c,id:mp-541041} |
| RD_557326237347_000 | computation | Reference Data From Materials Project: {formula:ZnPd,spaceGroup:P4/mmm,id:mp-1652} |
| RD_557333642472_000 | computation | Reference Data From Materials Project: {formula:Ce2B2Ir5,spaceGroup:R-3m,id:mp-30898} |
| RD_557336952676_000 | computation | AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi (gamma-brass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_557338358420_000 | computation | Reference Data From Materials Project: {formula:V4CuNiO12,spaceGroup:C2,id:mp-850460} |
| RD_557373866711_000 | computation | Reference Data From Materials Project: {formula:Li4VF6,spaceGroup:P2_1/c,id:mp-868141} |
| RD_557400492863_000 | computation | Reference Data From Materials Project: {formula:BaCrF6,spaceGroup:R-3m,id:mp-559246} |
| RD_557411733794_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776281} |
| RD_557417719391_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560527} |
| RD_557442580434_000 | computation | Reference Data From Materials Project: {formula:Rb3InP2,spaceGroup:P-1,id:mp-541766} |
| RD_557484272356_000 | computation | OTi in AFLOW crystal prototype A5B3_oC32_63_c2f_cf (metal-nitride; N5Ta3, ICSD #66533). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_557489072614_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Fd-3m,id:mp-757233} |
| RD_557509068670_000 | computation | Reference Data From Materials Project: {formula:Mg3Te4O11,spaceGroup:P-1,id:mp-752452} |
| RD_557524339223_000 | computation | Reference Data From Materials Project: {formula:Dy2RuIr,spaceGroup:Fm-3m,id:mp-865219} |
| RD_557524569606_000 | computation | Reference Data From Materials Project: {formula:TbN,spaceGroup:Fm-3m,id:mp-2117} |
| RD_557553168510_000 | computation | Reference Data From Materials Project: {formula:Ce3TlC,spaceGroup:Pm-3m,id:mp-21319} |
| RD_557573990315_000 | computation | Reference Data From Materials Project: {formula:Li2MnSn(PO4)2,spaceGroup:P2_1/m,id:mp-868328} |
| RD_557577100358_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO4)2,spaceGroup:P2_1/c,id:mp-697692} |
| RD_557579867019_000 | computation | Reference Data From Materials Project: {formula:YbGa2,spaceGroup:P6_3/mmc,id:mp-2178} |
| RD_557580825084_000 | computation | Reference Data From Materials Project: {formula:DyTlO2,spaceGroup:R-3m,id:mp-755183} |
| RD_557586707051_000 | computation | Reference Data From Materials Project: {formula:Cr2(WO4)3,spaceGroup:R-3,id:mp-771713} |
| RD_557586926218_000 | computation | Reference Data From Materials Project: {formula:PuGa,spaceGroup:I4/mmm,id:mp-29635} |
| RD_557606801071_000 | computation | Reference Data From Materials Project: {formula:CsHgCl3,spaceGroup:P3_2,id:mp-29845} |
| RD_557609617042_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Fm-3m,id:mp-51} |
| RD_557613463202_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:Cm,id:mp-545541} |
| RD_557630842810_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_207937126610_000 and ClusterEnergyAndForces_5atom_Si__TE_207937126610_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_557656367135_000 | computation | Reference Data From Materials Project: {formula:BaMgOs2,spaceGroup:Fm-3m,id:mp-631498} |
| RD_557661402752_000 | computation | Reference Data From Materials Project: {formula:Nb3In,spaceGroup:Pm-3n,id:mp-22060} |
| RD_557677465861_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni2ClF7,spaceGroup:P2_1/m,id:mp-565891} |
| RD_557706033725_000 | computation | Reference Data From Materials Project: {formula:Mn7P6(HO6)4,spaceGroup:P-1,id:mp-744764} |
| RD_557719718041_000 | computation | Reference Data From Materials Project: {formula:H2Ru6(CO)17,spaceGroup:P-1,id:mp-720808} |
| RD_557722356309_000 | computation | Reference Data From Materials Project: {formula:Y2NiIr,spaceGroup:Fm-3m,id:mp-865432} |
| RD_557737425766_000 | computation | Reference Data From Materials Project: {formula:La2Pt2O7,spaceGroup:P2_1,id:mp-771647} |
| RD_557751586268_000 | computation | Reference Data From Materials Project: {formula:TaRu3,spaceGroup:Pm-3m,id:mp-867816} |
| RD_557781214019_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:Fd2d,id:mp-778147} |
| RD_557781446097_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:Ia-3d,id:mp-766780} |
| RD_557806189586_000 | computation | Reference Data From Materials Project: {formula:Ce3AsS3,spaceGroup:P2_13,id:mp-675514} |
| RD_557820748184_000 | computation | Reference Data From Materials Project: {formula:Ba8In6O17,spaceGroup:P-1,id:mp-758269} |
| RD_557824440942_000 | computation | Reference Data From Materials Project: {formula:SmP5O14,spaceGroup:P2_1/c,id:mp-13753} |
| RD_557852776164_000 | computation | Hf in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_557855002610_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_557856493481_000 | computation | Reference Data From Materials Project: {formula:CrHO2,spaceGroup:Pmn2_1,id:mp-25503} |
| RD_557880729017_000 | computation | Reference Data From Materials Project: {formula:Li(NiGe)6,spaceGroup:P6/mmm,id:mp-15949} |
| RD_557883735509_000 | computation | Reference Data From Materials Project: {formula:Na2SrNd2Ti5O15,spaceGroup:Pm,id:mp-532802} |
| RD_557885791153_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(NiO4)2,spaceGroup:P-1,id:mp-779959} |
| RD_557886564119_000 | computation | Reference Data From Materials Project: {formula:P2W2O11,spaceGroup:Pmnn,id:mp-566881} |
| RD_557900280637_000 | computation | Reference Data From Materials Project: {formula:Li2TiV5O12,spaceGroup:C2,id:mp-775618} |
| RD_557916293860_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_557921771710_000 | computation | Reference Data From Materials Project: {formula:Y2ReO5,spaceGroup:P4/n,id:mp-779456} |
| RD_557930573020_000 | computation | Reference Data From Materials Project: {formula:MgH2(SO4)2,spaceGroup:P2_1/c,id:mp-690765} |
| RD_557932237206_000 | computation | Reference Data From Materials Project: {formula:La4CdRu,spaceGroup:F-43m,id:mp-570820} |
| RD_557939823976_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_034878629275_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_034878629275_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_557966111583_000 | computation | Reference Data From Materials Project: {formula:Mg5Pd2,spaceGroup:P6_3/mmc,id:mp-2406} |
| RD_557988412803_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625596} |
| RD_557989211673_000 | computation | Reference Data From Materials Project: {formula:Li3CrSiBO7,spaceGroup:P2_1/m,id:mp-773206} |
| RD_558004439902_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:Pm-3m,id:mp-1082} |
| RD_558032328774_000 | computation | Reference Data From Materials Project: {formula:SnP2O7,spaceGroup:P-1,id:mp-757192} |
| RD_558060777016_000 | computation | Reference Data From Materials Project: {formula:BaCd,spaceGroup:Pm-3m,id:mp-527} |
| RD_558066510133_000 | computation | Reference Data From Materials Project: {formula:Ca(BH4)2,spaceGroup:Pcab,id:mp-570194} |
| RD_558072695827_000 | computation | Reference Data From Materials Project: {formula:LaTiO3,spaceGroup:Pnam,id:mp-22013} |
| RD_558083418294_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:P2_1/c,id:mp-763452} |
| RD_558096915952_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P-3m1,id:mp-617} |
| RD_558111870084_000 | computation | Reference Data From Materials Project: {formula:TiRe2W,spaceGroup:Fm-3m,id:mp-865664} |
| RD_558115491370_000 | computation | Reference Data From Materials Project: {formula:TiSnSb,spaceGroup:Fddd,id:mp-7126} |
| RD_558118642329_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:Pcmm,id:mp-569358} |
| RD_558121795637_000 | computation | Reference Data From Materials Project: {formula:Lu(PO3)3,spaceGroup:P2_1/m,id:mp-768503} |
| RD_558126375323_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO2)5,spaceGroup:P-1,id:mp-761304} |
| RD_558127358485_000 | computation | Reference Data From Materials Project: {formula:In10(Pb2S7)3,spaceGroup:P-1,id:mp-622755} |
| RD_558134719494_000 | computation | Reference Data From Materials Project: {formula:SrPd5,spaceGroup:P6/mmm,id:mp-1260} |
| RD_558138569045_000 | computation | Reference Data From Materials Project: {formula:LiTm2Rh,spaceGroup:Fm-3m,id:mp-867162} |
| RD_558140057428_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-780797} |
| RD_558155217694_000 | computation | Reference Data From Materials Project: {formula:Nb4CrSe8,spaceGroup:P6_3/mmc,id:mp-17865} |
| RD_558185736098_000 | computation | Reference Data From Materials Project: {formula:AuSCl5,spaceGroup:P2_1/c,id:mp-28192} |
| RD_558189145549_000 | computation | Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Pmnm,id:mp-19111} |
| RD_558218606257_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571225} |
| RD_558231258658_000 | computation | Reference Data From Materials Project: {formula:CsYP2O7,spaceGroup:P2_1/c,id:mp-541412} |
| RD_558255594818_000 | computation | Reference Data From Materials Project: {formula:CdSe2O5,spaceGroup:C2/c,id:mp-9178} |
| RD_558264695704_000 | computation | Reference Data From Materials Project: {formula:Dy2Al6Si4Au,spaceGroup:R-3m,id:mp-11631} |
| RD_558286136079_000 | computation | Reference Data From Materials Project: {formula:Rb4Zr3Te16,spaceGroup:C2/c,id:mp-541953} |
| RD_558288941414_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pn2_1a,id:mp-625175} |
| RD_558293105079_000 | computation | Reference Data From Materials Project: {formula:BaPr2PdO5,spaceGroup:P4/mbm,id:mp-9759} |
| RD_558294683818_000 | computation | Reference Data From Materials Project: {formula:LuB2,spaceGroup:P6/mmm,id:mp-11219} |
| RD_558306349574_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-774410} |
| RD_558311102007_000 | computation | Reference Data From Materials Project: {formula:KZn4(PO4)3,spaceGroup:Pbnb,id:mp-560419} |
| RD_558328834023_000 | computation | Reference Data From Materials Project: {formula:SbP(Cl2F3)2,spaceGroup:P4/n,id:mp-559301} |
| RD_558348040258_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:I4_1/a,id:mp-765907} |
| RD_558365439010_000 | computation | Reference Data From Materials Project: {formula:TbSi3Rh5,spaceGroup:P6_3/m,id:mp-21748} |
| RD_558388272998_000 | computation | Reference Data From Materials Project: {formula:SbPd,spaceGroup:P6_3/mmc,id:mp-1769} |
| RD_558395851030_000 | computation | Reference Data From Materials Project: {formula:RbNa5(WN3)2,spaceGroup:P2_1/c,id:mp-571412} |
| RD_558397391064_000 | computation | Reference Data From Materials Project: {formula:CsUF6,spaceGroup:R-3,id:mp-7489} |
| RD_558409492844_000 | computation | Reference Data From Materials Project: {formula:SnSb2As2F18,spaceGroup:Pc,id:mp-554260} |
| RD_558409885452_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:Cmc2_1,id:mp-554074} |
| RD_558409932765_000 | computation | Reference Data From Materials Project: {formula:LiCo3(OF3)2,spaceGroup:P2_1/c,id:mp-850982} |
| RD_558415701076_000 | computation | Reference Data From Materials Project: {formula:Sc2(SeO3)3,spaceGroup:P6_3/m,id:mp-31065} |
| RD_558422017171_000 | computation | Reference Data From Materials Project: {formula:Lu2IrPd,spaceGroup:Fm-3m,id:mp-865589} |
| RD_558425005619_000 | computation | Reference Data From Materials Project: {formula:Zr5Pb3,spaceGroup:P6_3/mcm,id:mp-681992} |
| RD_558427534362_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn,spaceGroup:P6_3/mmc,id:mp-30875} |
| RD_558433086768_000 | computation | Reference Data From Materials Project: {formula:MgTe(H4O3)3,spaceGroup:R3,id:mp-23888} |
| RD_558434011774_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_558436522923_000 | computation | Reference Data From Materials Project: {formula:KFePCO7,spaceGroup:P2_1,id:mp-769579} |
| RD_558459130587_000 | computation | Reference Data From Materials Project: {formula:LiB6O9F,spaceGroup:Pna2_1,id:mp-558105} |
| RD_558462713649_000 | computation | Reference Data From Materials Project: {formula:In(HO)3,spaceGroup:P1,id:mp-676855} |
| RD_558464370364_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571538} |
| RD_558499557883_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-771703} |
| RD_558513337337_000 | computation | Reference Data From Materials Project: {formula:MnBiSe2I,spaceGroup:C2/m,id:mp-569109} |
| RD_558529411939_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:Cc,id:mp-625824} |
| RD_558533188036_000 | computation | Reference Data From Materials Project: {formula:CsFe(SO4)2,spaceGroup:P-3,id:mp-565430} |
| RD_558585661635_000 | computation | Reference Data From Materials Project: {formula:VP2H4O9,spaceGroup:P4/ncc,id:mp-540869} |
| RD_558609558363_000 | computation | Reference Data From Materials Project: {formula:SnO,spaceGroup:Ccme,id:mp-545820} |
| RD_558623589147_000 | computation | FeO 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_558632141317_000 | computation | Reference Data From Materials Project: {formula:BP,spaceGroup:F-43m,id:mp-1479} |
| RD_558644772256_000 | computation | Reference Data From Materials Project: {formula:Na6HfH8S5O24,spaceGroup:P2_1,id:mp-720802} |
| RD_558656462613_000 | computation | Reference Data From Materials Project: {formula:Y2CrS4,spaceGroup:Pc2_1b,id:mp-555795} |
| RD_558664271177_000 | computation | Reference Data From Materials Project: {formula:ZrAlAu2,spaceGroup:Fm-3m,id:mp-864878} |
| RD_558685873928_000 | computation | Reference Data From Materials Project: {formula:LaSiCu,spaceGroup:P6_3/mmc,id:mp-4835} |
| RD_558707023337_000 | computation | Reference Data From Materials Project: {formula:VSnPt,spaceGroup:F-43m,id:mp-961716} |
| RD_558707860687_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:C2mm,id:mp-764103} |
| RD_558709156595_000 | computation | Reference Data From Materials Project: {formula:Lu(NiGe)2,spaceGroup:I4/mmm,id:mp-13399} |
| RD_558723769126_000 | computation | Reference Data From Materials Project: {formula:Mn3Co3(SbO8)2,spaceGroup:P1,id:mp-863857} |
| RD_558738332884_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770259} |
| RD_558748180831_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:Pnam,id:mp-559655} |
| RD_558759684726_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-778551} |
| RD_558796479487_000 | computation | Reference Data From Materials Project: {formula:TbLiAu2,spaceGroup:Fm-3m,id:mp-864824} |
| RD_558800850323_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_594338366106_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_594338366106_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_558803520884_000 | computation | Reference Data From Materials Project: {formula:C2F,spaceGroup:R-3,id:mp-683965} |
| RD_558828219170_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-849538} |
| RD_558840527086_000 | computation | Reference Data From Materials Project: {formula:TiPd,spaceGroup:Pm-3m,id:mp-11546} |
| RD_558842604695_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:P-3m1,id:mp-8652} |
| RD_558870802452_000 | computation | Reference Data From Materials Project: {formula:Ca5As3,spaceGroup:P6_3/mcm,id:mp-10047} |
| RD_558883956376_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Co3Cu3O16,spaceGroup:Cm,id:mp-767234} |
| RD_558892948105_000 | computation | Reference Data From Materials Project: {formula:La3Tl,spaceGroup:Pm-3m,id:mp-371} |
| RD_558896650233_000 | computation | Reference Data From Materials Project: {formula:Sr(RuO3)2,spaceGroup:Im2m,id:mp-33797} |
| RD_558897765935_000 | computation | Reference Data From Materials Project: {formula:Sn(BiTe2)2,spaceGroup:Cm,id:mp-677596} |
| RD_558905096495_000 | computation | Reference Data From Materials Project: {formula:TbCu(MoO4)2,spaceGroup:Pcab,id:mp-557261} |
| RD_558921750543_000 | computation | Reference Data From Materials Project: {formula:K3UH6C5SNO13,spaceGroup:P2_1/c,id:mp-605461} |
| RD_558932759096_000 | computation | Reference Data From Materials Project: {formula:CeSnRh,spaceGroup:P-62m,id:mp-12374} |
| RD_558933341520_000 | computation | LiS in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_558940289057_000 | computation | Reference Data From Materials Project: {formula:Ba(NiO2)4,spaceGroup:R-3m,id:mp-18991} |
| RD_558951013272_000 | computation | Reference Data From Materials Project: {formula:Ca2Ge,spaceGroup:Pmnb,id:mp-304} |
| RD_558961221751_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P1,id:mp-767744} |
| RD_558961916282_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764535} |
| RD_558969054584_000 | computation | Reference Data From Materials Project: {formula:Zn3(BO3)2,spaceGroup:C2/c,id:mp-542833} |
| RD_558974855002_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt3,spaceGroup:P6_3/mmc,id:mp-30853} |
| RD_559033602634_000 | computation | Reference Data From Materials Project: {formula:Sn2Pd,spaceGroup:I4_1/acd,id:mp-1573} |
| RD_559049456508_000 | computation | Reference Data From Materials Project: {formula:Cd13(In13Se27)2,spaceGroup:P2_12_12,id:mp-680136} |
| RD_559055281332_000 | computation | Reference Data From Materials Project: {formula:Dy4(SiS4)3,spaceGroup:P2_1/c,id:mp-10771} |
| RD_559089980480_000 | computation | Reference Data From Materials Project: {formula:CsLaZr6FeCl18,spaceGroup:P-31c,id:mp-569543} |
| RD_559117302676_000 | computation | Reference Data From Materials Project: {formula:PbF2,spaceGroup:Pmnb,id:mp-2511} |
| RD_559119273170_000 | computation | Reference Data From Materials Project: {formula:BH4N,spaceGroup:Pcmb,id:mp-27341} |
| RD_559126189485_000 | computation | Reference Data From Materials Project: {formula:NaSr3SbO6,spaceGroup:R-3c,id:mp-10461} |
| RD_559126884132_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:F-43m,id:mp-2293} |
| RD_559128088590_000 | computation | Reference Data From Materials Project: {formula:SrAgP,spaceGroup:P6_3/mmc,id:mp-10667} |
| RD_559135006280_000 | computation | Reference Data From Materials Project: {formula:KNaGdTaO5,spaceGroup:P4/nmm,id:mp-867889} |
| RD_559137546355_000 | computation | Reference Data From Materials Project: {formula:HoHO2,spaceGroup:P6_3/mmc,id:mp-755716} |
| RD_559138928405_000 | computation | Reference Data From Materials Project: {formula:Al3Ni,spaceGroup:Pbnm,id:mp-622209} |
| RD_559139165038_000 | computation | Reference Data From Materials Project: {formula:PaInPt2,spaceGroup:Fm-3m,id:mp-862824} |
| RD_559140588309_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Fm-3m,id:mp-22919} |
| RD_559147951834_000 | computation | Reference Data From Materials Project: {formula:LiAu3,spaceGroup:Pm-3m,id:mp-11248} |
| RD_559160010426_000 | computation | Reference Data From Materials Project: {formula:ZnPt3,spaceGroup:Pm-3m,id:mp-30856} |
| RD_559176068653_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-29458} |
| RD_559176398723_000 | computation | Reference Data From Materials Project: {formula:PrCd,spaceGroup:Pm-3m,id:mp-646} |
| RD_559183154062_000 | computation | Reference Data From Materials Project: {formula:AuSe,spaceGroup:P6_3/mmc,id:mp-10678} |
| RD_559195656207_000 | computation | Reference Data From Materials Project: {formula:SrLaBr5,spaceGroup:P2_1/m,id:mp-756437} |
| RD_559207480803_000 | computation | Reference Data From Materials Project: {formula:Li8V3P8O29,spaceGroup:P1,id:mp-762481} |
| RD_559219336028_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P1,id:mp-585338} |
| RD_559237582553_000 | computation | Reference Data From Materials Project: {formula:TlInSe2,spaceGroup:I4/mcm,id:mp-568517} |
| RD_559250319512_000 | computation | Reference Data From Materials Project: {formula:YbMn4(CuO4)3,spaceGroup:Im3,id:mp-640827} |
| RD_559254060511_000 | computation | Reference Data From Materials Project: {formula:VN,spaceGroup:Fm-3m,id:mp-925} |
| RD_559267536726_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_559285732410_000 | computation | Reference Data From Materials Project: {formula:Mn3(AgO2)4,spaceGroup:R32,id:mp-556245} |
| RD_559293239096_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2P2O9,spaceGroup:Pnma,id:mp-761438} |
| RD_559300509917_000 | computation | Reference Data From Materials Project: {formula:BeCo,spaceGroup:Pm-3m,id:mp-2773} |
| RD_559337737337_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_559341767824_000 | computation | Reference Data From Materials Project: {formula:Y6Fe23,spaceGroup:Fm-3m,id:mp-30641} |
| RD_559386901148_000 | computation | Reference Data From Materials Project: {formula:Pr(ReO4)2,spaceGroup:P-3,id:mp-754632} |
| RD_559390893680_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-766609} |
| RD_559425417712_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-769469} |
| RD_559462537820_000 | computation | Reference Data From Materials Project: {formula:HoVO4,spaceGroup:I4_1/amd,id:mp-18734} |
| RD_559470421599_000 | computation | Reference Data From Materials Project: {formula:USb,spaceGroup:Fm-3m,id:mp-519} |
| RD_559501727692_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765414} |
| RD_559533776223_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:P2_1/c,id:mp-756313} |
| RD_559557072907_000 | computation | MgO in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_559564039791_000 | computation | Reference Data From Materials Project: {formula:YCuO2,spaceGroup:P6_3/mmc,id:mp-2918} |
| RD_559572315449_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Fm-3m,id:mp-2807} |
| RD_559574606523_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pnma,id:mp-776189} |
| RD_559614474469_000 | computation | Reference Data From Materials Project: {formula:LiNdTi2O6,spaceGroup:P4/nbm,id:mp-756581} |
| RD_559636672287_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_379850731873_000 and ClusterEnergyAndForces_4atom_Si__TE_379850731873_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_559653886473_000 | computation | Reference Data From Materials Project: {formula:Ca2BN2Cl,spaceGroup:Pmcn,id:mp-23632} |
| RD_559659321617_000 | computation | Reference Data From Materials Project: {formula:NaScCl4,spaceGroup:Pcnb,id:mp-29432} |
| RD_559667254336_000 | computation | Reference Data From Materials Project: {formula:AlVRu2,spaceGroup:Fm-3m,id:mp-866001} |
| RD_559673577869_000 | computation | Reference Data From Materials Project: {formula:Si3Sb2O9,spaceGroup:P6_3/m,id:mp-769028} |
| RD_559676283089_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571579} |
| RD_559683144352_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_703475516150_000 and ClusterEnergyAndForces_3atom_Si__TE_703475516150_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_559686933861_000 | computation | Reference Data From Materials Project: {formula:Zr6Ga2Co,spaceGroup:P-62m,id:mp-22167} |
| RD_559687577093_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2In2IrClO13,spaceGroup:P6_3/mmc,id:mp-559534} |
| RD_559713478022_000 | computation | Reference Data From Materials Project: {formula:Li2P2WO8,spaceGroup:P-3,id:mp-762289} |
| RD_559720071443_000 | computation | Reference Data From Materials Project: {formula:SbPS4,spaceGroup:P-1,id:mp-572597} |
| RD_559722158029_000 | computation | Reference Data From Materials Project: {formula:Cs2Hg27,spaceGroup:Im3,id:mp-568335} |
| RD_559732069322_000 | computation | Reference Data From Materials Project: {formula:CeAu3,spaceGroup:P6_3/mmc,id:mp-865572} |
| RD_559742372113_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Pnma,id:mp-762839} |
| RD_559745702237_000 | computation | AlU in AFLOW crystal prototype A2B_hP24_194_fgh_ef (MgNi2 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_559752545072_000 | computation | Reference Data From Materials Project: {formula:AlSeS2N2Cl5,spaceGroup:P2_1/c,id:mp-556831} |
| RD_559787728875_000 | computation | Reference Data From Materials Project: {formula:Fe7(PO4)6,spaceGroup:P-1,id:mp-542523} |
| RD_559800261883_000 | computation | Reference Data From Materials Project: {formula:TmTiGe,spaceGroup:P4/nmm,id:mp-15293} |
| RD_559801872618_000 | computation | Reference Data From Materials Project: {formula:YOF,spaceGroup:F-43m,id:mp-38194} |
| RD_559828823408_000 | computation | Reference Data From Materials Project: {formula:CaSe2O5,spaceGroup:Pcab,id:mp-27845} |
| RD_559834657540_000 | computation | Reference Data From Materials Project: {formula:Rb2H4Pd,spaceGroup:P4_2/mnm,id:mp-644494} |
| RD_559839321509_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:Fm-3m,id:mp-2352} |
| RD_559868660325_000 | computation | Reference Data From Materials Project: {formula:U3Ni3Sb4,spaceGroup:I-43d,id:mp-504640} |
| RD_559881936319_000 | computation | Reference Data From Materials Project: {formula:Tl3CO3F,spaceGroup:P2_1/m,id:mp-555013} |
| RD_559895446510_000 | computation | Reference Data From Materials Project: {formula:SmCo9Si2,spaceGroup:I4_1/amd,id:mp-17623} |
| RD_559898108876_000 | computation | Reference Data From Materials Project: {formula:K5RbZn4Sn5S17,spaceGroup:P1,id:mp-694852} |
| RD_559902475838_000 | computation | Reference Data From Materials Project: {formula:Ba3YRu2O9,spaceGroup:P6_3/mmc,id:mp-18701} |
| RD_559912861901_000 | computation | Reference Data From Materials Project: {formula:Dy6FeSb2,spaceGroup:P-62m,id:mp-4189} |
| RD_559913008451_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_559916097026_000 | computation | Reference Data From Materials Project: {formula:Rb7NaGe8,spaceGroup:Pa3,id:mp-14407} |
| RD_559916333353_000 | computation | Reference Data From Materials Project: {formula:Na3NiO3,spaceGroup:P4_2/mnm,id:mp-849937} |
| RD_559938545526_000 | computation | Reference Data From Materials Project: {formula:Li2NiSnO4,spaceGroup:P2/m,id:mp-775035} |
| RD_559941586510_000 | computation | Reference Data From Materials Project: {formula:Li4FeCo5O12,spaceGroup:C2/m,id:mp-771206} |
| RD_559958443159_000 | computation | Reference Data From Materials Project: {formula:Ni3H2Se3O10,spaceGroup:P-1,id:mp-25779} |
| RD_559962505946_000 | computation | Reference Data From Materials Project: {formula:USb,spaceGroup:Pm-3m,id:mp-177} |
| RD_559967163155_000 | computation | Reference Data From Materials Project: {formula:Tb3GaO6,spaceGroup:Ccm2_1,id:mp-31112} |
| RD_559979507319_000 | computation | Reference Data From Materials Project: {formula:ScRh3,spaceGroup:Pm-3m,id:mp-635} |
| RD_560015184268_000 | computation | Reference Data From Materials Project: {formula:BeVOs2,spaceGroup:Fm-3m,id:mp-867275} |
| RD_560016080160_000 | computation | Reference Data From Materials Project: {formula:CrCuSe2,spaceGroup:R3m,id:mp-568587} |
| RD_560058988236_000 | computation | Reference Data From Materials Project: {formula:HoAg,spaceGroup:Pm-3m,id:mp-2778} |
| RD_560071578106_000 | computation | Reference Data From Materials Project: {formula:Ca(SiPd)2,spaceGroup:I4/mmm,id:mp-567769} |
| RD_560074962839_000 | computation | Reference Data From Materials Project: {formula:Li6Sn2B4SO16,spaceGroup:Fd3,id:mp-769001} |
| RD_560081431888_000 | computation | Reference Data From Materials Project: {formula:CdHg4C6S6(Br2N3)2,spaceGroup:F2mm,id:mp-557580} |
| RD_560083535889_000 | computation | Reference Data From Materials Project: {formula:Ta2Si,spaceGroup:I4/mcm,id:mp-2783} |
| RD_560131241113_000 | computation | Reference Data From Materials Project: {formula:RbGeI3,spaceGroup:Pm-3m,id:mp-571458} |
| RD_560143746830_000 | computation | Reference Data From Materials Project: {formula:LiAs(HO2)2,spaceGroup:Pn2_1a,id:mp-23894} |
| RD_560159411208_000 | computation | Reference Data From Materials Project: {formula:Na2NiH6C4N4O3,spaceGroup:P-1,id:mp-744567} |
| RD_560163434873_000 | computation | Reference Data From Materials Project: {formula:Mg6Ni16As7,spaceGroup:Fm-3m,id:mp-21587} |
| RD_560166885442_000 | computation | Reference Data From Materials Project: {formula:Y3ReB7,spaceGroup:Cmcm,id:mp-7625} |
| RD_560168767665_000 | computation | Reference Data From Materials Project: {formula:HfBeSi,spaceGroup:P6_3/mmc,id:mp-12571} |
| RD_560193189190_000 | computation | Reference Data From Materials Project: {formula:NbGe2,spaceGroup:P6_222,id:mp-363} |
| RD_560220298218_000 | computation | MnSi in AFLOW crystal prototype A4B7_tP44_116_ach2i_e3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_560225317864_000 | computation | Reference Data From Materials Project: {formula:Co2P2O7,spaceGroup:P-1,id:mp-559953} |
| RD_560229579529_000 | computation | Reference Data From Materials Project: {formula:Ba6Li2Ta9Ti7O42,spaceGroup:Cm,id:mp-773118} |
| RD_560260169491_000 | computation | Reference Data From Materials Project: {formula:Li5AuO4,spaceGroup:Fddd,id:mp-757242} |
| RD_560265018317_000 | computation | Reference Data From Materials Project: {formula:V2NiO6,spaceGroup:P1,id:mp-775985} |
| RD_560282784419_000 | computation | Reference Data From Materials Project: {formula:Na3Nd2(NO3)9,spaceGroup:P4_132,id:mp-679958} |
| RD_560303269359_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni,spaceGroup:Pmnb,id:mp-4054} |
| RD_560306230720_000 | computation | Reference Data From Materials Project: {formula:Si4Ir3,spaceGroup:Pmcn,id:mp-15656} |
| RD_560312283256_000 | computation | Reference Data From Materials Project: {formula:Ca3PN,spaceGroup:Pm-3m,id:mp-11824} |
| RD_560322229994_000 | computation | Reference Data From Materials Project: {formula:MnReO4,spaceGroup:P2/c,id:mp-31906} |
| RD_560343362395_000 | computation | Reference Data From Materials Project: {formula:TbCu,spaceGroup:Pm-3m,id:mp-1837} |
| RD_560345591332_000 | computation | Reference Data From Materials Project: {formula:CeCuSn,spaceGroup:P6_3/mmc,id:mp-22761} |
| RD_560345860774_000 | computation | Reference Data From Materials Project: {formula:Re3Ni,spaceGroup:P6_3/mmc,id:mp-862604} |
| RD_560364966215_000 | computation | Reference Data From Materials Project: {formula:HoMnGe,spaceGroup:Pmnb,id:mp-21378} |
| RD_560365613367_000 | computation | Reference Data From Materials Project: {formula:Nb4Zn2C,spaceGroup:Fd-3m,id:mp-505525} |
| RD_560380253752_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764498} |
| RD_560385472569_000 | computation | Reference Data From Materials Project: {formula:Dy5(ReO6)2,spaceGroup:C2/m,id:mp-766367} |
| RD_560399544430_000 | computation | Reference Data From Materials Project: {formula:CrC,spaceGroup:Fm-3m,id:mp-579} |
| RD_560403919918_000 | computation | Reference Data From Materials Project: {formula:CeCdNi4,spaceGroup:F-43m,id:mp-12006} |
| RD_560419521380_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:Pc,id:mp-32004} |
| RD_560421125480_000 | computation | Reference Data From Materials Project: {formula:Ba6Ru2Pt(ClO6)2,spaceGroup:P-3m1,id:mp-554949} |
| RD_560424517393_000 | computation | Reference Data From Materials Project: {formula:Ag3PSe4,spaceGroup:P2_1nm,id:mp-30908} |
| RD_560440296484_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:P3_2,id:mp-38975} |
| RD_560445027092_000 | computation | Reference Data From Materials Project: {formula:SrBi3,spaceGroup:Pm-3m,id:mp-23159} |
| RD_560485119893_000 | computation | Reference Data From Materials Project: {formula:SiH8C2NClO,spaceGroup:P-1,id:mp-560249} |
| RD_560487778445_000 | computation | Reference Data From Materials Project: {formula:Ti5NbO12,spaceGroup:C2/m,id:mp-758848} |
| RD_560489032828_000 | computation | Reference Data From Materials Project: {formula:V2H,spaceGroup:C2/m,id:mp-642644} |
| RD_560490397704_000 | computation | Reference Data From Materials Project: {formula:CeCdAu,spaceGroup:P-62m,id:mp-11082} |
| RD_560498693803_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPt,spaceGroup:F-43m,id:mp-11806} |
| RD_560541545330_000 | computation | Reference Data From Materials Project: {formula:Li5TlO4,spaceGroup:P4_2/nmc,id:mp-27483} |
| RD_560555895965_000 | computation | Reference Data From Materials Project: {formula:BaYFe4O7,spaceGroup:F-43m,id:mp-566408} |
| RD_560557656786_000 | computation | CaCd in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_560581377365_000 | computation | Reference Data From Materials Project: {formula:SrFe12O19,spaceGroup:P6_3/mmc,id:mp-19538} |
| RD_560585351618_000 | computation | Reference Data From Materials Project: {formula:AuSO4,spaceGroup:Pcab,id:mp-30003} |
| RD_560601128015_000 | computation | Reference Data From Materials Project: {formula:U2Cr30P19,spaceGroup:P-6,id:mp-21819} |
| RD_560624163026_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_560635415156_000 | computation | Reference Data From Materials Project: {formula:Pd2O,spaceGroup:Pn-3m,id:mp-10729} |
| RD_560647068316_000 | computation | Reference Data From Materials Project: {formula:Tm2AgPt,spaceGroup:Fm-3m,id:mp-865281} |
| RD_560653881510_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3/m,id:mp-554236} |
| RD_560668308559_000 | computation | Reference Data From Materials Project: {formula:Li2SiSnCO7,spaceGroup:P2_1/m,id:mp-770647} |
| RD_560669238967_000 | computation | Reference Data From Materials Project: {formula:HfAlRh2,spaceGroup:Fm-3m,id:mp-864671} |
| RD_560682032397_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:C2,id:mp-765290} |
| RD_560684953755_000 | computation | Reference Data From Materials Project: {formula:CeHfO4,spaceGroup:C2/c,id:mp-752669} |
| RD_560714198672_000 | computation | Reference Data From Materials Project: {formula:Mg3Cd,spaceGroup:P6_3/mmc,id:mp-30490} |
| RD_560723457609_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_560729498443_000 | computation | Reference Data From Materials Project: {formula:ErRh2Pb,spaceGroup:Fm-3m,id:mp-863735} |
| RD_560769889122_000 | computation | Reference Data From Materials Project: {formula:CsNdO2,spaceGroup:P6_3/mmc,id:mp-553308} |
| RD_560833515344_000 | computation | Reference Data From Materials Project: {formula:Y3SiCuS7,spaceGroup:P6_3,id:mp-561173} |
| RD_560861149698_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-850453} |
| RD_560872809869_000 | computation | Reference Data From Materials Project: {formula:Ag2PHO4,spaceGroup:P3_112,id:mp-707138} |
| RD_560882218220_000 | computation | Reference Data From Materials Project: {formula:B6P,spaceGroup:R-3m,id:mp-28395} |
| RD_560884216602_000 | computation | Reference Data From Materials Project: {formula:InS,spaceGroup:Pmnn,id:mp-19795} |
| RD_560896942786_000 | computation | Reference Data From Materials Project: {formula:K13Na2W7N19,spaceGroup:P-1,id:mp-569918} |
| RD_560922358667_000 | computation | Reference Data From Materials Project: {formula:La2SeO2,spaceGroup:P-3m1,id:mp-7233} |
| RD_560934690400_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pm-3m,id:mp-5323} |
| RD_560937528814_000 | computation | Reference Data From Materials Project: {formula:Sm6Br13,spaceGroup:C2/c,id:mp-672351} |
| RD_560946531379_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Cc,id:mp-779371} |
| RD_560947919485_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3FeO8,spaceGroup:P6_3mc,id:mp-778277} |
| RD_560968612013_000 | computation | Reference Data From Materials Project: {formula:Li3P3(WO6)2,spaceGroup:P2_1/c,id:mp-763606} |
| RD_560970992968_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P6_3/mmc,id:mp-10173} |
| RD_560971044976_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)2,spaceGroup:C2/c,id:mp-558444} |
| RD_560985518202_000 | computation | Reference Data From Materials Project: {formula:Li13Mg(Ni6O13)2,spaceGroup:P-1,id:mp-769522} |
| RD_561000550108_000 | computation | Reference Data From Materials Project: {formula:Na2Cd3Si3O10,spaceGroup:C2/c,id:mp-6078} |
| RD_561004299912_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764665} |
| RD_561011722751_000 | computation | Reference Data From Materials Project: {formula:LiGa(MoO4)2,spaceGroup:P-1,id:mp-565795} |
| RD_561068701478_000 | computation | Reference Data From Materials Project: {formula:BaMo2(PO6)2,spaceGroup:P2_1/c,id:mp-615550} |
| RD_561077900949_000 | computation | Reference Data From Materials Project: {formula:Gd(NiAs)2,spaceGroup:I4/mmm,id:mp-582433} |
| RD_561079523036_000 | computation | Reference Data From Materials Project: {formula:ScAg(PSe3)2,spaceGroup:P-31c,id:mp-13383} |
| RD_561089215061_000 | computation | Reference Data From Materials Project: {formula:LiMnSnO4,spaceGroup:Imma,id:mp-770037} |
| RD_561089612034_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)3,spaceGroup:C2/m,id:mp-763697} |
| RD_561105092887_000 | computation | Reference Data From Materials Project: {formula:YTiSi,spaceGroup:P4/nmm,id:mp-22179} |
| RD_561119556433_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P1,id:mp-626058} |
| RD_561119619851_000 | computation | Reference Data From Materials Project: {formula:B2W,spaceGroup:P6/mmm,id:mp-10144} |
| RD_561121045796_000 | computation | Reference Data From Materials Project: {formula:SmN,spaceGroup:Fm-3m,id:mp-749} |
| RD_561122133012_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:P6_3mc,id:mp-769884} |
| RD_561127922236_000 | computation | Reference Data From Materials Project: {formula:Li3Co3(PO4)4,spaceGroup:P2_1/c,id:mp-31592} |
| RD_561179922190_000 | computation | Reference Data From Materials Project: {formula:Li8PrO6,spaceGroup:R-3,id:mp-8424} |
| RD_561193392562_000 | computation | Reference Data From Materials Project: {formula:Nb(PS4)2,spaceGroup:Ccme,id:mp-559923} |
| RD_561196112261_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:P4_332,id:mp-775161} |
| RD_561204411015_000 | computation | Reference Data From Materials Project: {formula:SrLiNb2O6F,spaceGroup:I-4m2,id:mp-753719} |
| RD_561205969571_000 | computation | Reference Data From Materials Project: {formula:Ca2As2O7,spaceGroup:C2/m,id:mp-6929} |
| RD_561218873354_000 | computation | Reference Data From Materials Project: {formula:MgPHO9,spaceGroup:P1,id:mp-632723} |
| RD_561235781459_000 | computation | Reference Data From Materials Project: {formula:Gd(CoGe)2,spaceGroup:I4/mmm,id:mp-542988} |
| RD_561278503459_000 | computation | Reference Data From Materials Project: {formula:LiFe2O3,spaceGroup:P-3m1,id:mp-769789} |
| RD_561279380668_000 | computation | Reference Data From Materials Project: {formula:Na2BiBSO7,spaceGroup:P2_1/m,id:mp-772048} |
| RD_561341437163_000 | computation | Reference Data From Materials Project: {formula:HoTaO4,spaceGroup:C2/c,id:mp-4344} |
| RD_561368177984_000 | computation | Reference Data From Materials Project: {formula:Li6FeO4F,spaceGroup:P2_1,id:mp-779924} |
| RD_561370418834_000 | computation | Reference Data From Materials Project: {formula:Mn3Pt,spaceGroup:Pm-3m,id:mp-30785} |
| RD_561397486417_000 | computation | Reference Data From Materials Project: {formula:CsHoO2,spaceGroup:P6_3/mmc,id:mp-754154} |
| RD_561406779219_000 | computation | Reference Data From Materials Project: {formula:Cr2C13SN3(O2F)5,spaceGroup:P-1,id:mp-699555} |
| RD_561475521378_000 | computation | Reference Data From Materials Project: {formula:MgB4O7,spaceGroup:Pbca,id:mp-14234} |
| RD_561482227232_000 | computation | Reference Data From Materials Project: {formula:Ga2Cu,spaceGroup:P4/mmm,id:mp-11359} |
| RD_561484892489_000 | computation | Reference Data From Materials Project: {formula:VCuSe2O7,spaceGroup:P2_1/c,id:mp-566253} |
| RD_561495712712_000 | computation | Reference Data From Materials Project: {formula:Fe2(PO4)3,spaceGroup:R-3c,id:mp-540329} |
| RD_561497184765_000 | computation | Reference Data From Materials Project: {formula:Tl(MoSe)3,spaceGroup:P6_3/m,id:mp-3411} |
| RD_561498613938_000 | computation | Reference Data From Materials Project: {formula:HoMg,spaceGroup:Pm-3m,id:mp-1199} |
| RD_561517791496_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Fe,spaceGroup:P-62m,id:mp-11038} |
| RD_561519436665_000 | computation | Reference Data From Materials Project: {formula:HoSnAu,spaceGroup:F-43m,id:mp-30390} |
| RD_561558485836_000 | computation | Reference Data From Materials Project: {formula:AgXeF9,spaceGroup:I4/m,id:mp-28586} |
| RD_561591305934_000 | computation | Reference Data From Materials Project: {formula:TlS,spaceGroup:I4/mcm,id:mp-322} |
| RD_561593829280_000 | computation | Reference Data From Materials Project: {formula:LiBi2(PO4)3,spaceGroup:Pc,id:mp-26301} |
| RD_561601587923_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Co3Sb3O16,spaceGroup:P1,id:mp-776859} |
| RD_561614347812_000 | computation | Reference Data From Materials Project: {formula:Mn2Tl2O7,spaceGroup:Fd-3m,id:mp-25554} |
| RD_561620803374_000 | computation | Reference Data From Materials Project: {formula:Co(BiO3)2,spaceGroup:P321,id:mp-766738} |
| RD_561622535273_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-764130} |
| RD_561651848040_000 | computation | Reference Data From Materials Project: {formula:KSnOs,spaceGroup:F-43m,id:mp-631322} |
| RD_561662964718_000 | computation | Reference Data From Materials Project: {formula:K6YO4,spaceGroup:P6_3mc,id:mp-756541} |
| RD_561666858405_000 | computation | Reference Data From Materials Project: {formula:Li4MnSn3(PO4)4,spaceGroup:Pm,id:mp-772661} |
| RD_561668616279_000 | computation | Reference Data From Materials Project: {formula:UGeTe,spaceGroup:I4/mmm,id:mp-3109} |
| RD_561669957275_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pbca,id:mp-31728} |
| RD_561695497793_000 | computation | Reference Data From Materials Project: {formula:Li(CuO)3,spaceGroup:I4/mmm,id:mp-765613} |
| RD_561711477593_000 | computation | Reference Data From Materials Project: {formula:Mg2FeH6,spaceGroup:Fm-3m,id:mp-23804} |
| RD_561714433608_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:Pa3,id:mp-770542} |
| RD_561721351423_000 | computation | Reference Data From Materials Project: {formula:Li2InSn,spaceGroup:Fm-3m,id:mp-865737} |
| RD_561732823612_000 | computation | Reference Data From Materials Project: {formula:La3TlC,spaceGroup:Pm-3m,id:mp-7159} |
| RD_561742178985_000 | computation | Reference Data From Materials Project: {formula:PmBr3,spaceGroup:P6_3/mmc,id:mp-862986} |
| RD_561745851585_000 | computation | Reference Data From Materials Project: {formula:CoPtF6,spaceGroup:R-3,id:mp-556810} |
| RD_561759304502_000 | computation | Reference Data From Materials Project: {formula:Ag4Se(IO2)2,spaceGroup:P2_1nb,id:mp-556570} |
| RD_561761468529_000 | computation | Reference Data From Materials Project: {formula:LiAlAu2,spaceGroup:Fm-3m,id:mp-862717} |
| RD_561766113624_000 | computation | Reference Data From Materials Project: {formula:KTaO3,spaceGroup:Pm-3m,id:mp-3614} |
| RD_561767013389_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Cr2O8,spaceGroup:P-1,id:mp-851001} |
| RD_561767530580_000 | computation | Reference Data From Materials Project: {formula:K2MnP4(HO2)8,spaceGroup:Pnma,id:mp-850497} |
| RD_561779565383_000 | computation | Reference Data From Materials Project: {formula:KTaGeO5,spaceGroup:Pc2_1n,id:mp-14377} |
| RD_561780222950_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Cc,id:mp-764784} |
| RD_561789131321_000 | computation | Reference Data From Materials Project: {formula:Ba16Nb5N19,spaceGroup:P-1,id:mp-30001} |
| RD_561817090430_000 | computation | Reference Data From Materials Project: {formula:BiTePd,spaceGroup:P2_13,id:mp-29011} |
| RD_561833346501_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764166} |
| RD_561841353461_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-774373} |
| RD_561848219749_000 | computation | Reference Data From Materials Project: {formula:La4Mo2O11,spaceGroup:P4_2/n,id:mp-19536} |
| RD_561850677991_000 | computation | Reference Data From Materials Project: {formula:Li4V2SiGeO10,spaceGroup:Pmaa,id:mp-767460} |
| RD_561852498774_000 | computation | Reference Data From Materials Project: {formula:CaNbO3,spaceGroup:Pbnm,id:mp-4957} |
| RD_561863024174_000 | computation | Reference Data From Materials Project: {formula:K2SrP2O7,spaceGroup:P2_1/c,id:mp-557747} |
| RD_561865879206_000 | computation | Reference Data From Materials Project: {formula:Pm2SiAg,spaceGroup:Fm-3m,id:mp-863743} |
| RD_561874955001_000 | computation | Reference Data From Materials Project: {formula:RbVF3,spaceGroup:Pm-3m,id:mp-556424} |
| RD_561880313690_000 | computation | Reference Data From Materials Project: {formula:Nd3SiS6Cl,spaceGroup:Pmnb,id:mp-559779} |
| RD_561886506814_000 | computation | Reference Data From Materials Project: {formula:CsSO3,spaceGroup:P6_3mc,id:mp-561681} |
| RD_561905559123_000 | computation | Reference Data From Materials Project: {formula:Mg2TiO4,spaceGroup:Imma,id:mp-33297} |
| RD_561931762612_000 | computation | Reference Data From Materials Project: {formula:RbFeSe2O7,spaceGroup:R-3m,id:mp-703253} |
| RD_561941823327_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-42160} |
| RD_561986754803_000 | computation | Reference Data From Materials Project: {formula:YGaI,spaceGroup:P-3m1,id:mp-571210} |
| RD_562006672168_000 | computation | Reference Data From Materials Project: {formula:SrNi2Te3(ClO4)2,spaceGroup:P2_1/c,id:mp-646605} |
| RD_562009396575_000 | computation | Reference Data From Materials Project: {formula:Ba3ErRu2O9,spaceGroup:P6_3/mmc,id:mp-541721} |
| RD_562009647530_000 | computation | Reference Data From Materials Project: {formula:Li5Co3(SnO5)2,spaceGroup:P-1,id:mp-771198} |
| RD_562010625003_000 | computation | Reference Data From Materials Project: {formula:Ga2Au7,spaceGroup:P-62m,id:mp-571598} |
| RD_562016766662_000 | computation | Reference Data From Materials Project: {formula:K3Nb3(BO6)2,spaceGroup:P31m,id:mp-558828} |
| RD_562017948309_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_562076758176_000 | computation | Reference Data From Materials Project: {formula:CrTe,spaceGroup:P6_3/mmc,id:mp-794} |
| RD_562082943749_000 | computation | Reference Data From Materials Project: {formula:RbGdS2,spaceGroup:R-3m,id:mp-7045} |
| RD_562086449231_000 | computation | Reference Data From Materials Project: {formula:Ta8Pb6O25,spaceGroup:C2,id:mp-676937} |
| RD_562097434809_000 | computation | Reference Data From Materials Project: {formula:Na5SnAs3,spaceGroup:P2_1/c,id:mp-5248} |
| RD_562142174673_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:Fddd,id:mp-641353} |
| RD_562178420164_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_527368239372_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_527368239372_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 108 irredundant k-points). |
| RD_562190162941_000 | computation | Reference Data From Materials Project: {formula:Sc5(Co2Si5)2,spaceGroup:P4/mbm,id:mp-542493} |
| RD_562190915863_000 | computation | Reference Data From Materials Project: {formula:EuSe,spaceGroup:Fm-3m,id:mp-21009} |
| RD_562192854561_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnBr4,spaceGroup:P2_1/c,id:mp-636598} |
| RD_562197900838_000 | computation | Reference Data From Materials Project: {formula:Li7(CoO3)2,spaceGroup:P1,id:mp-853159} |
| RD_562199153267_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_998136504085_000 and ClusterEnergyAndForces_3atom_Si__TE_998136504085_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_562203811096_000 | computation | Reference Data From Materials Project: {formula:Ho(GeRu)2,spaceGroup:I4/mmm,id:mp-5260} |
| RD_562205452198_000 | computation | Reference Data From Materials Project: {formula:CuMo3Cl7,spaceGroup:Pn3,id:mp-568397} |
| RD_562233640957_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624406} |
| RD_562233967127_000 | computation | Reference Data From Materials Project: {formula:LiZnAsH2O5,spaceGroup:Pna2_1,id:mp-774651} |
| RD_562237598632_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_562254580406_000 | computation | Reference Data From Materials Project: {formula:Li4TiFe4(Co2O9)2,spaceGroup:Pb2_1m,id:mp-775676} |
| RD_562254907973_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Pm,id:mp-849508} |
| RD_562262139289_000 | computation | Reference Data From Materials Project: {formula:TiV2Fe3(PO4)6,spaceGroup:R3,id:mp-769525} |
| RD_562281591660_000 | computation | Reference Data From Materials Project: {formula:Mn2Si2O7,spaceGroup:Cmcm,id:mp-767344} |
| RD_562291814208_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Cr2Fe3O16,spaceGroup:P1,id:mp-765948} |
| RD_562302783586_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:Pmmn,id:mp-25010} |
| RD_562320603807_000 | computation | Reference Data From Materials Project: {formula:HoTa3O9,spaceGroup:P2_1/m,id:mp-768585} |
| RD_562330835221_000 | computation | Reference Data From Materials Project: {formula:CeAl4Ni,spaceGroup:Ccmm,id:mp-30750} |
| RD_562370842468_000 | computation | CaH in AFLOW crystal prototype AB2_hP6_194_c_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_562379038684_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_562387631983_000 | computation | Reference Data From Materials Project: {formula:Ge7H18O23,spaceGroup:P1,id:mp-627442} |
| RD_562392033707_000 | computation | Reference Data From Materials Project: {formula:MoH12Pd(NO)4,spaceGroup:I4_1/amd,id:mp-742819} |
| RD_562398728420_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:C2/c,id:mp-32003} |
| RD_562415707879_000 | computation | Reference Data From Materials Project: {formula:AuSe,spaceGroup:P6_3/mmc,id:mp-10678} |
| RD_562416370005_000 | computation | Reference Data From Materials Project: {formula:In7Pd3,spaceGroup:Im-3m,id:mp-568655} |
| RD_562431519062_000 | computation | Reference Data From Materials Project: {formula:RbPdF3,spaceGroup:Pm-3m,id:mp-9060} |
| RD_562433841690_000 | computation | Reference Data From Materials Project: {formula:RbVH24(SO10)2,spaceGroup:Pa3,id:mp-744801} |
| RD_562479841424_000 | computation | Reference Data From Materials Project: {formula:K2P3H7O9,spaceGroup:P-1,id:mp-707096} |
| RD_562496190680_000 | computation | Reference Data From Materials Project: {formula:Co23B6,spaceGroup:Fm-3m,id:mp-639154} |
| RD_562499687924_000 | computation | Reference Data From Materials Project: {formula:CaMgSiO4,spaceGroup:Pcmn,id:mp-649595} |
| RD_562515241613_000 | computation | Reference Data From Materials Project: {formula:ZrSiTe,spaceGroup:P4/nmm,id:mp-19917} |
| RD_562525913101_000 | computation | Reference Data From Materials Project: {formula:Cd5Au3,spaceGroup:I4/mcm,id:mp-30371} |
| RD_562526572276_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_562547396359_000 | computation | Reference Data From Materials Project: {formula:CaH2,spaceGroup:P6_3/mmc,id:mp-24809} |
| RD_562549042527_000 | computation | Reference Data From Materials Project: {formula:BeInBi,spaceGroup:F-43m,id:mp-631497} |
| RD_562554085237_000 | computation | Reference Data From Materials Project: {formula:Li6(NiO2)13,spaceGroup:P-1,id:mp-768104} |
| RD_562585637623_000 | computation | Reference Data From Materials Project: {formula:SrCaSn,spaceGroup:F-43m,id:mp-962065} |
| RD_562586252992_000 | computation | Reference Data From Materials Project: {formula:P2Se5,spaceGroup:P2_1/c,id:mp-28860} |
| RD_562596859946_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:P1,id:mp-675625} |
| RD_562601175590_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe(WO6)2,spaceGroup:P1,id:mp-770069} |
| RD_562601609967_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(P2O7)2,spaceGroup:P-1,id:mp-540209} |
| RD_562611390012_000 | computation | Reference Data From Materials Project: {formula:SiMo12H24C6N3O40,spaceGroup:R-3m,id:mp-744841} |
| RD_562616584358_000 | computation | Reference Data From Materials Project: {formula:FeNi3,spaceGroup:Pm-3m,id:mp-1418} |
| RD_562624443565_000 | computation | Reference Data From Materials Project: {formula:SnBO3,spaceGroup:Cc,id:mp-772724} |
| RD_562625329319_000 | computation | AgZr in AFLOW crystal prototype AB_tP4_129_c_c (gamma-CuTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_562627670220_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P-1,id:mp-766602} |
| RD_562628310397_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:P6_3/mmc,id:mp-559523} |
| RD_562629858410_000 | computation | Reference Data From Materials Project: {formula:Pm2CuIr,spaceGroup:Fm-3m,id:mp-863665} |
| RD_562629921641_000 | computation | Reference Data From Materials Project: {formula:Na2UBr6,spaceGroup:P-3m1,id:mp-568694} |
| RD_562632493713_000 | computation | FePd in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_562652909625_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:I-4m2,id:mp-771605} |
| RD_562690775388_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2I9,spaceGroup:P6_3/mmc,id:mp-571531} |
| RD_562708225763_000 | computation | Reference Data From Materials Project: {formula:Zr2SN2,spaceGroup:P-3m1,id:mp-553875} |
| RD_562752429302_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:F-43m,id:mp-22297} |
| RD_562772701657_000 | computation | Reference Data From Materials Project: {formula:Re(TeCl6)2,spaceGroup:R-3,id:mp-581449} |
| RD_562781673307_000 | computation | Reference Data From Materials Project: {formula:HoSbPd,spaceGroup:F-43m,id:mp-567418} |
| RD_562791104183_000 | computation | Reference Data From Materials Project: {formula:Nd3Te4,spaceGroup:I-43d,id:mp-2204} |
| RD_562834472738_000 | computation | Reference Data From Materials Project: {formula:Cs2MgFe(CN)6,spaceGroup:Fm-3m,id:mp-7331} |
| RD_562837276221_000 | computation | Reference Data From Materials Project: {formula:Na2Al2B2O7,spaceGroup:P-31c,id:mp-554041} |
| RD_562840240197_000 | computation | Reference Data From Materials Project: {formula:LiBi4P7O24,spaceGroup:P-1,id:mp-759254} |
| RD_562842969966_000 | computation | Reference Data From Materials Project: {formula:Re6P13,spaceGroup:R-3,id:mp-22437} |
| RD_562859191689_000 | computation | Reference Data From Materials Project: {formula:PrInAu2,spaceGroup:Fm-3m,id:mp-570611} |
| RD_562872332276_000 | computation | Reference Data From Materials Project: {formula:CsCu5S3,spaceGroup:Pmcm,id:mp-561033} |
| RD_562898823185_000 | computation | CdSe 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_562942322368_000 | computation | Reference Data From Materials Project: {formula:P3RuO9,spaceGroup:P2_1/c,id:mp-29039} |
| RD_562953342472_000 | computation | Reference Data From Materials Project: {formula:LaAgAu2,spaceGroup:Fm-3m,id:mp-867910} |
| RD_562980011602_000 | computation | Reference Data From Materials Project: {formula:Ga3Pt2,spaceGroup:P-3m1,id:mp-21400} |
| RD_562986392198_000 | computation | Reference Data From Materials Project: {formula:BaS,spaceGroup:Fm-3m,id:mp-1500} |
| RD_562994172738_000 | computation | Reference Data From Materials Project: {formula:Cr3AsN,spaceGroup:I4/mcm,id:mp-22209} |
| RD_563018510674_000 | computation | Reference Data From Materials Project: {formula:UB2Os3,spaceGroup:P6/mmm,id:mp-10132} |
| RD_563027954360_000 | computation | Reference Data From Materials Project: {formula:Bi2PO6,spaceGroup:Ccce,id:mp-756074} |
| RD_563047899857_000 | computation | Reference Data From Materials Project: {formula:Sn4Au,spaceGroup:Ccce,id:mp-1393} |
| RD_563051765464_000 | computation | Reference Data From Materials Project: {formula:BaFe2P2O7F2,spaceGroup:Pnmm,id:mp-566925} |
| RD_563069770134_000 | computation | Reference Data From Materials Project: {formula:YbSi,spaceGroup:Cmcm,id:mp-10651} |
| RD_563076082292_000 | computation | Reference Data From Materials Project: {formula:TbGa3,spaceGroup:P6_3/mmc,id:mp-867246} |
| RD_563090497772_000 | computation | Reference Data From Materials Project: {formula:Yb(PO3)3,spaceGroup:P2_1/c,id:mp-651882} |
| RD_563106189743_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_452924644784_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_452924644784_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_563143598336_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_563146792861_000 | computation | Reference Data From Materials Project: {formula:Na3FeBPO7,spaceGroup:P2_1/m,id:mp-771743} |
| RD_563188914200_000 | computation | Reference Data From Materials Project: {formula:CaBiO3,spaceGroup:R-3,id:mp-867749} |
| RD_563194721218_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing 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_563216995393_000 | computation | Reference Data From Materials Project: {formula:BePd3,spaceGroup:Cmcm,id:mp-13453} |
| RD_563239448993_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:Pnam,id:mp-770448} |
| RD_563272278825_000 | computation | Reference Data From Materials Project: {formula:PH8C2SNO2,spaceGroup:P2_1/c,id:mp-561476} |
| RD_563273303551_000 | computation | Reference Data From Materials Project: {formula:TmCuS2,spaceGroup:Pmcn,id:mp-12455} |
| RD_563277335291_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1,id:mp-763313} |
| RD_563290094419_000 | computation | Reference Data From Materials Project: {formula:NdAl3(BO3)4,spaceGroup:R32,id:mp-7337} |
| RD_563296388893_000 | computation | Reference Data From Materials Project: {formula:BaCu4S3,spaceGroup:Pmnb,id:mp-654109} |
| RD_563297172768_000 | computation | Reference Data From Materials Project: {formula:ThBr4,spaceGroup:I4_1/a,id:mp-570229} |
| RD_563312258339_000 | computation | Reference Data From Materials Project: {formula:Tm2NiRu,spaceGroup:Fm-3m,id:mp-865367} |
| RD_563313480728_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_730173764158_000 and ClusterEnergyAndForces_5atom_Si__TE_730173764158_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_563314772710_000 | computation | Reference Data From Materials Project: {formula:TmSnAu,spaceGroup:F-43m,id:mp-3462} |
| RD_563316279289_000 | computation | Reference Data From Materials Project: {formula:CSNO2F3,spaceGroup:P2_1/c,id:mp-559873} |
| RD_563320405846_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Pm-3m,id:mp-558852} |
| RD_563342826067_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnP)2,spaceGroup:P-3m1,id:mp-8276} |
| RD_563356652620_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-777143} |
| RD_563375879233_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:P2_12_12_1,id:mp-765321} |
| RD_563376930458_000 | computation | Reference Data From Materials Project: {formula:PbSO4,spaceGroup:Pmcn,id:mp-623984} |
| RD_563381917184_000 | computation | Reference Data From Materials Project: {formula:Cr2Te4O11,spaceGroup:P2_1/c,id:mp-560707} |
| RD_563387711793_000 | computation | Reference Data From Materials Project: {formula:Rb2TeMo2(PO7)2,spaceGroup:Pbna,id:mp-19530} |
| RD_563391925337_000 | computation | CdSe 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_563396399870_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1/c,id:mp-757578} |
| RD_563420620208_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P-3c1,id:mp-1557} |
| RD_563429833602_000 | computation | CuMg 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_563430404023_000 | computation | Reference Data From Materials Project: {formula:H12OsC4N(OF)3,spaceGroup:C2/c,id:mp-738695} |
| RD_563435672421_000 | computation | Reference Data From Materials Project: {formula:K4La6OsI14,spaceGroup:P4/ncc,id:mp-567828} |
| RD_563442468439_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_525040319433_000 and ClusterEnergyAndForces_3atom_Si__TE_525040319433_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_563466667460_000 | computation | Reference Data From Materials Project: {formula:Li2CaHfF8,spaceGroup:I-4,id:mp-16577} |
| RD_563480765540_000 | computation | Reference Data From Materials Project: {formula:NiAsS,spaceGroup:P2_13,id:mp-3830} |
| RD_563481521662_000 | computation | Reference Data From Materials Project: {formula:Li3H4Rh,spaceGroup:Cmcm,id:mp-697047} |
| RD_563490842559_000 | computation | Reference Data From Materials Project: {formula:UGa3Pd2,spaceGroup:P6/mmm,id:mp-20899} |
| RD_563493358253_000 | computation | Reference Data From Materials Project: {formula:La2ZnNi2,spaceGroup:Immm,id:mp-13532} |
| RD_563494923771_000 | computation | Reference Data From Materials Project: {formula:V8Ni2O15,spaceGroup:C2/c,id:mp-690529} |
| RD_563498872071_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/m,id:mp-31849} |
| RD_563505203113_000 | computation | Reference Data From Materials Project: {formula:Sr2CaWO6,spaceGroup:Fm-3m,id:mp-18981} |
| RD_563574254694_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:Fm-3m,id:mp-1394} |
| RD_563648165050_000 | computation | Reference Data From Materials Project: {formula:ThGa3,spaceGroup:P6_3/mmc,id:mp-865450} |
| RD_563675487494_000 | computation | Reference Data From Materials Project: {formula:Ba(AuF4)2,spaceGroup:I-4,id:mp-28719} |
| RD_563677275055_000 | computation | Reference Data From Materials Project: {formula:MoP4O13,spaceGroup:P-1,id:mp-697734} |
| RD_563709567656_000 | computation | Reference Data From Materials Project: {formula:SnH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570348} |
| RD_563730104070_000 | computation | Reference Data From Materials Project: {formula:NdBO3,spaceGroup:Pmnb,id:mp-7238} |
| RD_563744058138_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_563755922948_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:Imm2,id:mp-684609} |
| RD_563766408100_000 | computation | Reference Data From Materials Project: {formula:Li5VP2(O4F)2,spaceGroup:P3,id:mp-762793} |
| RD_563803936374_000 | computation | Reference Data From Materials Project: {formula:Dy3CuSnS7,spaceGroup:P6_3,id:mp-561499} |
| RD_563833875512_000 | computation | Reference Data From Materials Project: {formula:Na3Ni(BO3)2,spaceGroup:P2_1/c,id:mp-773407} |
| RD_563843773514_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-567636} |
| RD_563845678876_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_563860360727_000 | computation | Reference Data From Materials Project: {formula:LaTaO4,spaceGroup:Ccm2_1,id:mp-3998} |
| RD_563862749637_000 | computation | Reference Data From Materials Project: {formula:Ce3LuSe6,spaceGroup:Pmnn,id:mp-645694} |
| RD_563873463146_000 | computation | Reference Data From Materials Project: {formula:Ba3(H6Ir)2,spaceGroup:P-3m1,id:mp-643047} |
| RD_563879003662_000 | computation | Reference Data From Materials Project: {formula:Cs2Nb4O11,spaceGroup:Pnan,id:mp-581217} |
| RD_563902126382_000 | computation | Reference Data From Materials Project: {formula:MgAlAg2,spaceGroup:Fm-3m,id:mp-865919} |
| RD_563906000757_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt,spaceGroup:Pm-3n,id:mp-1232} |
| RD_563906380266_000 | computation | Reference Data From Materials Project: {formula:Ba5Er8Zn4O21,spaceGroup:I4/m,id:mp-6416} |
| RD_563922275826_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-769490} |
| RD_563931494409_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:Pbca,id:mp-761416} |
| RD_563938499664_000 | computation | Reference Data From Materials Project: {formula:Dy3Fe5O12,spaceGroup:Ia-3d,id:mp-645157} |
| RD_563944563396_000 | computation | Reference Data From Materials Project: {formula:Na3Ga3(TeO6)2,spaceGroup:Ia-3d,id:mp-556143} |
| RD_563949595845_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:I4_1/amd,id:mp-390} |
| RD_563952056430_000 | computation | Reference Data From Materials Project: {formula:Li3Cd,spaceGroup:Fm-3m,id:mp-867343} |
| RD_563957404926_000 | computation | Reference Data From Materials Project: {formula:NdBPt2,spaceGroup:P6_222,id:mp-569341} |
| RD_563958780315_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-759869} |
| RD_563979416059_000 | computation | Reference Data From Materials Project: {formula:Rb2NaFeF6,spaceGroup:Fm-3m,id:mp-558078} |
| RD_563985572273_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776315} |
| RD_563994080959_000 | computation | Reference Data From Materials Project: {formula:SmOF,spaceGroup:F-43m,id:mp-37381} |
| RD_564013423905_000 | computation | Reference Data From Materials Project: {formula:NdInCu,spaceGroup:P-62m,id:mp-22696} |
| RD_564016632888_000 | computation | Reference Data From Materials Project: {formula:Li6MgNi7O16,spaceGroup:P-1,id:mp-769569} |
| RD_564036574476_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_388224528817_000 and ClusterEnergyAndForces_5atom_Si__TE_388224528817_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_564056246282_000 | computation | Reference Data From Materials Project: {formula:Zr2Te2P,spaceGroup:R-3m,id:mp-16765} |
| RD_564079918428_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Cc,id:mp-762796} |
| RD_564118541697_000 | computation | Reference Data From Materials Project: {formula:TaGaPt,spaceGroup:F-43m,id:mp-961677} |
| RD_564124380404_000 | computation | Reference Data From Materials Project: {formula:LiS,spaceGroup:Fm-3m,id:mp-32641} |
| RD_564135628931_000 | computation | Reference Data From Materials Project: {formula:ThGa4Co,spaceGroup:Ccmm,id:mp-22767} |
| RD_564140771656_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_564141954716_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:Pm-3m,id:mp-2743} |
| RD_564149819123_000 | computation | Reference Data From Materials Project: {formula:Te7Pd20,spaceGroup:R-3,id:mp-29639} |
| RD_564166262316_000 | computation | Reference Data From Materials Project: {formula:HgH16C6(N2Cl)2,spaceGroup:C2/c,id:mp-736272} |
| RD_564169113085_000 | computation | Reference Data From Materials Project: {formula:Sn4(PO4)3,spaceGroup:P6_3,id:mp-540395} |
| RD_564170105720_000 | computation | Reference Data From Materials Project: {formula:Pm2SiAu,spaceGroup:Fm-3m,id:mp-865545} |
| RD_564174404751_000 | computation | Reference Data From Materials Project: {formula:Ti3InN,spaceGroup:Pm-3m,id:mp-21233} |
| RD_564202564232_000 | computation | Reference Data From Materials Project: {formula:Gd2Mg,spaceGroup:Ccmm,id:mp-865078} |
| RD_564209700859_000 | computation | Reference Data From Materials Project: {formula:Li9Fe7(PO4)12,spaceGroup:P1,id:mp-777004} |
| RD_564219817228_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-850260} |
| RD_564222828043_000 | computation | Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:Ibam,id:mp-697721} |
| RD_564226608158_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561196} |
| RD_564227780230_000 | computation | Reference Data From Materials Project: {formula:Pr10S14O,spaceGroup:I4_1/acd,id:mp-556056} |
| RD_564248841498_000 | computation | Reference Data From Materials Project: {formula:Y4Ga12Pd,spaceGroup:Im-3m,id:mp-5376} |
| RD_564271598137_000 | computation | Reference Data From Materials Project: {formula:LiCuS2,spaceGroup:C2/m,id:mp-753722} |
| RD_564279056283_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P6_3/mmc,id:mp-558658} |
| RD_564285035242_000 | computation | Reference Data From Materials Project: {formula:Sr(P3Pt2)2,spaceGroup:C2/c,id:mp-8507} |
| RD_564301624333_000 | computation | Reference Data From Materials Project: {formula:CaIrO3,spaceGroup:Cmcm,id:mp-20198} |
| RD_564314324350_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_564321844418_000 | computation | Reference Data From Materials Project: {formula:SiSnO3,spaceGroup:P2/c,id:mp-776110} |
| RD_564333047922_000 | computation | MgZn in AFLOW crystal prototype AB_oI48_44_6c_abc2de. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_564345943631_000 | computation | Reference Data From Materials Project: {formula:Pr2Ti2O7,spaceGroup:P2_1,id:mp-15201} |
| RD_564346008950_000 | computation | Reference Data From Materials Project: {formula:NbCo3O8,spaceGroup:Cc,id:mp-761589} |
| RD_564362037508_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:Fd-3m,id:mp-24940} |
| RD_564375786170_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_564378861801_000 | computation | Reference Data From Materials Project: {formula:HoRh3C,spaceGroup:Pm-3m,id:mp-22664} |
| RD_564386167223_000 | computation | Reference Data From Materials Project: {formula:K2SeO4,spaceGroup:Pmnb,id:mp-5226} |
| RD_564388319531_000 | computation | Reference Data From Materials Project: {formula:Nb4As3,spaceGroup:Cmcm,id:mp-540660} |
| RD_564397486124_000 | computation | Reference Data From Materials Project: {formula:K2CuPCO7,spaceGroup:P2_1/m,id:mp-754351} |
| RD_564403377809_000 | computation | Reference Data From Materials Project: {formula:TlPF6,spaceGroup:Pa3,id:mp-540850} |
| RD_564404641108_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(TeO8)2,spaceGroup:Cm,id:mp-780810} |
| RD_564427842771_000 | computation | Reference Data From Materials Project: {formula:Mg3V2O6,spaceGroup:P1,id:mp-690094} |
| RD_564453985231_000 | computation | Reference Data From Materials Project: {formula:Ca5Ni15B4,spaceGroup:P6_3/mmc,id:mp-28170} |
| RD_564456913002_000 | computation | Reference Data From Materials Project: {formula:SO3,spaceGroup:P2_1/c,id:mp-561397} |
| RD_564460983586_000 | computation | Reference Data From Materials Project: {formula:Ir3W,spaceGroup:P6_3/mmc,id:mp-30745} |
| RD_564498268531_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2(GeO4)3,spaceGroup:I4_1/a,id:mp-744259} |
| RD_564506349320_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt,spaceGroup:Pa3,id:mp-22864} |
| RD_564507403186_000 | computation | Reference Data From Materials Project: {formula:Li3VSi2O7,spaceGroup:P2_1,id:mp-767929} |
| RD_564520366034_000 | computation | Reference Data From Materials Project: {formula:VSbRu,spaceGroup:F-43m,id:mp-31455} |
| RD_564544026998_000 | computation | Reference Data From Materials Project: {formula:CuTe,spaceGroup:Pmnm,id:mp-623012} |
| RD_564544527020_000 | computation | Reference Data From Materials Project: {formula:K2UCl5,spaceGroup:Pcmn,id:mp-28496} |
| RD_564558968715_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-782644} |
| RD_564571757983_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_564577239296_000 | computation | Reference Data From Materials Project: {formula:LiBPt3,spaceGroup:P-62m,id:mp-28613} |
| RD_564577507360_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_564582059002_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2P6WO24,spaceGroup:R3,id:mp-767961} |
| RD_564586267068_000 | computation | Reference Data From Materials Project: {formula:ErCoSn,spaceGroup:Pmnb,id:mp-11851} |
| RD_564614231404_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764969} |
| RD_564620970462_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF3)2,spaceGroup:P-1,id:mp-766859} |
| RD_564648397379_000 | computation | Reference Data From Materials Project: {formula:VSiP2O9,spaceGroup:P4/ncc,id:mp-18882} |
| RD_564650778078_000 | computation | Reference Data From Materials Project: {formula:SmP4HO12,spaceGroup:P-1,id:mp-542237} |
| RD_564651513165_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO3)4,spaceGroup:P1,id:mp-763378} |
| RD_564653309044_000 | computation | Reference Data From Materials Project: {formula:CaYRh2,spaceGroup:Fm-3m,id:mp-865002} |
| RD_564674425493_000 | computation | Reference Data From Materials Project: {formula:Nb5Si3,spaceGroup:P6_3/mcm,id:mp-567871} |
| RD_564682396790_000 | computation | Reference Data From Materials Project: {formula:La2SeO2,spaceGroup:P-3m1,id:mp-7233} |
| RD_564683894522_000 | computation | Reference Data From Materials Project: {formula:Eu5Si3O12F,spaceGroup:P6_3/m,id:mp-558207} |
| RD_564685427053_000 | computation | Reference Data From Materials Project: {formula:CuN,spaceGroup:F-43m,id:mp-13117} |
| RD_564690243701_000 | computation | Reference Data From Materials Project: {formula:Sr5Al10(Si7O24)2,spaceGroup:P1,id:mp-720112} |
| RD_564705318683_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_564715652551_000 | computation | TeZn in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_564716970437_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:Pn-3m,id:mp-353} |
| RD_564723212898_000 | computation | Reference Data From Materials Project: {formula:BaNaH3Pd,spaceGroup:P6_3/mmc,id:mp-862693} |
| RD_564756134411_000 | computation | Reference Data From Materials Project: {formula:Rb2MgP2WO10,spaceGroup:Pbca,id:mp-579190} |
| RD_564766476785_000 | computation | Reference Data From Materials Project: {formula:Al3Os2,spaceGroup:I4/mmm,id:mp-16521} |
| RD_564783411968_000 | computation | Reference Data From Materials Project: {formula:Cs5(KPb6)3,spaceGroup:P1,id:mp-581775} |
| RD_564801168369_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Re, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8642) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_564806956228_000 | computation | Reference Data From Materials Project: {formula:Ba9(NdS6)2,spaceGroup:C2/m,id:mp-673874} |
| RD_564813265238_000 | computation | BrCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_564819024650_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_564828193130_000 | computation | Reference Data From Materials Project: {formula:KAlAs2O7,spaceGroup:P-1,id:mp-9230} |
| RD_564832300453_000 | computation | Reference Data From Materials Project: {formula:Na4Ti5O12,spaceGroup:P-3,id:mp-555678} |
| RD_564834410984_000 | computation | Reference Data From Materials Project: {formula:CaSiNi2,spaceGroup:P6_3/mmc,id:mp-10797} |
| RD_564835323204_000 | computation | Reference Data From Materials Project: {formula:Na4SnO3,spaceGroup:Cc,id:mp-28261} |
| RD_564896886638_000 | computation | Reference Data From Materials Project: {formula:Ca2V2O7,spaceGroup:P-1,id:mp-32434} |
| RD_564898923422_000 | computation | Reference Data From Materials Project: {formula:LiMoAsO6,spaceGroup:Pc2_1n,id:mp-569027} |
| RD_564927346004_000 | computation | Reference Data From Materials Project: {formula:U(CoP)2,spaceGroup:P4/nmm,id:mp-20629} |
| RD_564929674425_000 | computation | Reference Data From Materials Project: {formula:Sr(CdSb)2,spaceGroup:P-3m1,id:mp-7432} |
| RD_564971776996_000 | computation | Reference Data From Materials Project: {formula:K2Cu(PS3)3,spaceGroup:P2_1/c,id:mp-559644} |
| RD_564979168707_000 | computation | Reference Data From Materials Project: {formula:NaCoO2,spaceGroup:P6_3/mmc,id:mp-868117} |
| RD_564993790565_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P2_1/c,id:mp-3963} |
| RD_564994559611_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P-1,id:mp-765148} |
| RD_565040307323_000 | computation | Reference Data From Materials Project: {formula:PtF6,spaceGroup:Pcmn,id:mp-505319} |
| RD_565043533648_000 | computation | Reference Data From Materials Project: {formula:Li3Nd3(WO6)2,spaceGroup:Ia-3d,id:mp-566555} |
| RD_565047863433_000 | computation | Reference Data From Materials Project: {formula:TlSbO3,spaceGroup:P6_322,id:mp-561465} |
| RD_565064068270_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_565071400724_000 | computation | Reference Data From Materials Project: {formula:SrHg2,spaceGroup:Imma,id:mp-568526} |
| RD_565085453490_000 | computation | Reference Data From Materials Project: {formula:LiSbPO5,spaceGroup:Cc,id:mp-761687} |
| RD_565087648720_000 | computation | Reference Data From Materials Project: {formula:LaBiO3,spaceGroup:R3c,id:mp-768310} |
| RD_565092958173_000 | computation | Reference Data From Materials Project: {formula:YH2,spaceGroup:Fm-3m,id:mp-24650} |
| RD_565099404968_000 | computation | Reference Data From Materials Project: {formula:Sb2XeF14,spaceGroup:P-1,id:mp-27290} |
| RD_565101046798_000 | computation | Reference Data From Materials Project: {formula:Yb5Si4,spaceGroup:Pnam,id:mp-20101} |
| RD_565119567900_000 | computation | Reference Data From Materials Project: {formula:Li5CrO4,spaceGroup:Pbca,id:mp-772671} |
| RD_565136742379_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_565143555983_000 | computation | Reference Data From Materials Project: {formula:NaNi2O3,spaceGroup:C2/m,id:mp-764640} |
| RD_565156800253_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:P6_3mc,id:mp-567290} |
| RD_565195188183_000 | computation | Reference Data From Materials Project: {formula:AsH3,spaceGroup:P4_232,id:mp-27721} |
| RD_565204735271_000 | computation | Reference Data From Materials Project: {formula:H2S2O7,spaceGroup:C2/c,id:mp-707293} |
| RD_565223856243_000 | computation | Reference Data From Materials Project: {formula:CsTa6PbCl18,spaceGroup:P-31c,id:mp-680159} |
| RD_565250122280_000 | computation | Reference Data From Materials Project: {formula:Li10Cr2Fe3Co3O16,spaceGroup:Cm,id:mp-774310} |
| RD_565252134651_000 | computation | Reference Data From Materials Project: {formula:Cs3Sc2Cl9,spaceGroup:R-3c,id:mp-637194} |
| RD_565256412957_000 | computation | Reference Data From Materials Project: {formula:CdCoH18N6Cl5,spaceGroup:Fd-3c,id:mp-24430} |
| RD_565263402145_000 | computation | Reference Data From Materials Project: {formula:Yb(ZnP)2,spaceGroup:P-3m1,id:mp-9582} |
| RD_565300359021_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778646} |
| RD_565306318476_000 | computation | Reference Data From Materials Project: {formula:RbAl3Cd(SiO4)3,spaceGroup:P1,id:mp-677716} |
| RD_565346763282_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Fm-3m,id:mp-20483} |
| RD_565351189610_000 | computation | CSi 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_565351198961_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Imma,id:mp-32881} |
| RD_565351365926_000 | computation | Reference Data From Materials Project: {formula:Li6CoNi9O20,spaceGroup:C2/m,id:mp-775263} |
| RD_565360460447_000 | computation | Reference Data From Materials Project: {formula:Rb2NbF6,spaceGroup:P-3m1,id:mp-8994} |
| RD_565380991836_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_565386077665_000 | computation | Reference Data From Materials Project: {formula:U3TiGe5,spaceGroup:P6_3/mcm,id:mp-541856} |
| RD_565404569955_000 | computation | Reference Data From Materials Project: {formula:Sc2Cu2Ge4O13,spaceGroup:P2_1/m,id:mp-19949} |
| RD_565409946518_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_067768687879_000 and ClusterEnergyAndForces_4atom_Si__TE_067768687879_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_565419163651_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pnma,id:mp-756654} |
| RD_565420926672_000 | computation | Reference Data From Materials Project: {formula:K4La6OsI14,spaceGroup:P4/mnc,id:mp-568357} |
| RD_565446555237_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_565455584098_000 | computation | Reference Data From Materials Project: {formula:Sr5Mn5O13,spaceGroup:P4/m,id:mp-603902} |
| RD_565477844223_000 | computation | Reference Data From Materials Project: {formula:Li2Cu4S3,spaceGroup:C2,id:mp-756163} |
| RD_565493469965_000 | computation | Reference Data From Materials Project: {formula:YbLi(WO4)2,spaceGroup:P2/c,id:mp-19104} |
| RD_565500012504_000 | computation | Reference Data From Materials Project: {formula:Li2SbPd,spaceGroup:F-43m,id:mp-10180} |
| RD_565504005462_000 | computation | Reference Data From Materials Project: {formula:K3TiCl6,spaceGroup:P2_1/c,id:mp-657234} |
| RD_565518358427_000 | computation | Reference Data From Materials Project: {formula:La7Mn8O24,spaceGroup:P-1,id:mp-698566} |
| RD_565528224713_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-849530} |
| RD_565539101366_000 | computation | Reference Data From Materials Project: {formula:NaAsO3,spaceGroup:P-1,id:mp-17868} |
| RD_565556178439_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_565559311030_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P6_3mc,id:mp-22894} |
| RD_565563299380_000 | computation | Reference Data From Materials Project: {formula:Er2RuIr,spaceGroup:Fm-3m,id:mp-867214} |
| RD_565565496640_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P2_1/m,id:mp-777389} |
| RD_565574856602_000 | computation | Reference Data From Materials Project: {formula:K2Ca2(SO4)3,spaceGroup:P2_13,id:mp-15599} |
| RD_565576160554_000 | computation | Reference Data From Materials Project: {formula:Lu2Se3,spaceGroup:I-42d,id:mp-673650} |
| RD_565576655191_000 | computation | Reference Data From Materials Project: {formula:RuCl3,spaceGroup:P3_112,id:mp-570997} |
| RD_565586157881_000 | computation | Reference Data From Materials Project: {formula:Co2P2O7,spaceGroup:P2_1/c,id:mp-25739} |
| RD_565596765286_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2P(CO4)4,spaceGroup:Fddd,id:mp-779936} |
| RD_565610086383_000 | computation | Reference Data From Materials Project: {formula:CrSbO4,spaceGroup:Cmmm,id:mp-33857} |
| RD_565627235488_000 | computation | Reference Data From Materials Project: {formula:Mn3AgAs3(HO6)2,spaceGroup:C2/c,id:mp-633671} |
| RD_565647546857_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:Pnam,id:mp-753160} |
| RD_565656966818_000 | computation | Reference Data From Materials Project: {formula:K2CdH4(SeO5)2,spaceGroup:P-1,id:mp-697945} |
| RD_565667039902_000 | computation | Reference Data From Materials Project: {formula:La16Mn15O48,spaceGroup:P-1,id:mp-863933} |
| RD_565669478800_000 | computation | Reference Data From Materials Project: {formula:NdNi4B,spaceGroup:P6/mmm,id:mp-8048} |
| RD_565669946252_000 | computation | Reference Data From Materials Project: {formula:Li2B2Se5,spaceGroup:C2/c,id:mp-30100} |
| RD_565673213267_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni2,spaceGroup:P-3m1,id:mp-11397} |
| RD_565682285726_000 | computation | Reference Data From Materials Project: {formula:Sr2CuH2(SeO3)4,spaceGroup:P-1,id:mp-753122} |
| RD_565684420868_000 | computation | Reference Data From Materials Project: {formula:Be3P2,spaceGroup:Ia3,id:mp-567841} |
| RD_565691152809_000 | computation | Reference Data From Materials Project: {formula:Li2B4O7,spaceGroup:I4_1cd,id:mp-560463} |
| RD_565692313262_000 | computation | Reference Data From Materials Project: {formula:Li5NiO4,spaceGroup:Pbca,id:mp-779850} |
| RD_565695768167_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-76) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_565706668502_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:Cm,id:mp-763344} |
| RD_565713241669_000 | computation | Reference Data From Materials Project: {formula:Li5Mn(Ni2O5)2,spaceGroup:P-1,id:mp-853151} |
| RD_565728902265_000 | computation | Reference Data From Materials Project: {formula:NpTeAs,spaceGroup:P4/nmm,id:mp-20721} |
| RD_565762327623_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P1,id:mp-689834} |
| RD_565769099742_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10BrO10,spaceGroup:P2_1/c,id:mp-705194} |
| RD_565769686415_000 | computation | Reference Data From Materials Project: {formula:HfZnCu2,spaceGroup:Fm-3m,id:mp-866094} |
| RD_565798347289_000 | computation | SZn in AFLOW crystal prototype AB_hR10_160_5a_5a (Moissanite-15R). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_565831183042_000 | computation | Reference Data From Materials Project: {formula:ScCo3B2,spaceGroup:P6/mmm,id:mp-4938} |
| RD_565832568737_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764707} |
| RD_565833088956_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P31c,id:mp-560717} |
| RD_565842375523_000 | computation | Reference Data From Materials Project: {formula:Na2SrV3O9,spaceGroup:P2_1/c,id:mp-565267} |
| RD_565843104472_000 | computation | Reference Data From Materials Project: {formula:Li2SbPd,spaceGroup:F-43m,id:mp-10180} |
| RD_565858333873_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:P-3m1,id:mp-13065} |
| RD_565884063416_000 | computation | Reference Data From Materials Project: {formula:KNaS2O7,spaceGroup:P-1,id:mp-555576} |
| RD_565894122349_000 | computation | Reference Data From Materials Project: {formula:Pb2WO5,spaceGroup:C2/m,id:mp-25182} |
| RD_565921033786_000 | computation | Reference Data From Materials Project: {formula:ScHg3,spaceGroup:P6_3/mmc,id:mp-30722} |
| RD_565926515670_000 | computation | Reference Data From Materials Project: {formula:Pu(CoSi)2,spaceGroup:I4/mmm,id:mp-22383} |
| RD_565929049401_000 | computation | Reference Data From Materials Project: {formula:NaCSN,spaceGroup:Pmcn,id:mp-556012} |
| RD_565939207088_000 | computation | Reference Data From Materials Project: {formula:BeAlSiHO5,spaceGroup:P2_1/c,id:mp-759686} |
| RD_565950023768_000 | computation | Reference Data From Materials Project: {formula:LaP7,spaceGroup:P2_1/c,id:mp-200} |
| RD_565954284155_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn2O6,spaceGroup:P2_1/c,id:mp-764165} |
| RD_565971711904_000 | computation | CuPd in AFLOW crystal prototype A3B_tP28_99_4a3b7c_3a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_566037964350_000 | computation | Reference Data From Materials Project: {formula:CoSe2O5,spaceGroup:Pnca,id:mp-18973} |
| RD_566090486442_000 | computation | Reference Data From Materials Project: {formula:K2Sn2O3,spaceGroup:I2_13,id:mp-8624} |
| RD_566109811782_000 | computation | Reference Data From Materials Project: {formula:Cd3(ClO)2,spaceGroup:P2_1/c,id:mp-29297} |
| RD_566127029060_000 | computation | Reference Data From Materials Project: {formula:Li5Co2(PO4)3,spaceGroup:P2_1,id:mp-780435} |
| RD_566136872088_000 | computation | Reference Data From Materials Project: {formula:RbSiBiS4,spaceGroup:P2_1/c,id:mp-560051} |
| RD_566156593259_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(IO)2,spaceGroup:I4/mmm,id:mp-549487} |
| RD_566162233406_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_566176022652_000 | computation | Reference Data From Materials Project: {formula:SmMgPt,spaceGroup:P-62m,id:mp-16645} |
| RD_566178466093_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pna2_1,id:mp-762557} |
| RD_566186391513_000 | computation | Reference Data From Materials Project: {formula:YHSe,spaceGroup:P-6m2,id:mp-28797} |
| RD_566187165712_000 | computation | Reference Data From Materials Project: {formula:AlV2O4,spaceGroup:Fd-3m,id:mp-19456} |
| RD_566194176310_000 | computation | Reference Data From Materials Project: {formula:Th(CrB3)2,spaceGroup:Immm,id:mp-9357} |
| RD_566201620668_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:R3m,id:mp-770095} |
| RD_566240313556_000 | computation | Reference Data From Materials Project: {formula:GaCl3,spaceGroup:C2/m,id:mp-30952} |
| RD_566240467805_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:C2/c,id:mp-697809} |
| RD_566241798720_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo4P3O16,spaceGroup:P-43m,id:mp-566271} |
| RD_566241864268_000 | computation | Reference Data From Materials Project: {formula:CeP,spaceGroup:Pm-3m,id:mp-21143} |
| RD_566256123860_000 | computation | Reference Data From Materials Project: {formula:BaTi18Mn3O38,spaceGroup:R-3,id:mp-19502} |
| RD_566299093370_000 | computation | Reference Data From Materials Project: {formula:Cs4Zr3Se14,spaceGroup:C2/c,id:mp-768674} |
| RD_566302511526_000 | computation | Reference Data From Materials Project: {formula:CeMgAg2,spaceGroup:Fm-3m,id:mp-865037} |
| RD_566305930999_000 | computation | Reference Data From Materials Project: {formula:CeMnNi4,spaceGroup:F-43m,id:mp-5951} |
| RD_566312383210_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:Pna2_1,id:mp-780487} |
| RD_566342808426_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_566349691702_000 | computation | Reference Data From Materials Project: {formula:HfGe2,spaceGroup:Cmcm,id:mp-13683} |
| RD_566356919495_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pcmn,id:mp-866503} |
| RD_566362605341_000 | computation | NiZr in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_566364771148_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:Pm-3m,id:mp-5229} |
| RD_566375134827_000 | computation | Reference Data From Materials Project: {formula:Na6PbO4,spaceGroup:I-43m,id:mp-27623} |
| RD_566375926309_000 | computation | Reference Data From Materials Project: {formula:YbSrSi4N7,spaceGroup:P6_3mc,id:mp-542883} |
| RD_566376003175_000 | computation | Reference Data From Materials Project: {formula:CuCl4,spaceGroup:I-42m,id:mp-32829} |
| RD_566389173720_000 | computation | Reference Data From Materials Project: {formula:BS4N4F3,spaceGroup:P2_1/c,id:mp-16813} |
| RD_566415733340_000 | computation | Reference Data From Materials Project: {formula:Th5Sn4,spaceGroup:P6_3/mcm,id:mp-30874} |
| RD_566426020801_000 | computation | FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_566426596681_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_566433894231_000 | computation | Reference Data From Materials Project: {formula:MnSnAu,spaceGroup:F-43m,id:mp-22027} |
| RD_566462452252_000 | computation | Reference Data From Materials Project: {formula:Re3Os,spaceGroup:P6_3/mmc,id:mp-867264} |
| RD_566470124019_000 | computation | Reference Data From Materials Project: {formula:PuPt2,spaceGroup:Fd-3m,id:mp-20644} |
| RD_566480004648_000 | computation | Reference Data From Materials Project: {formula:Sn5W8O23,spaceGroup:P6_3/m,id:mp-559480} |
| RD_566497567397_000 | computation | Reference Data From Materials Project: {formula:Li5NiP3O11,spaceGroup:P-1,id:mp-868376} |
| RD_566499111801_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Ni3Sn3O16,spaceGroup:Cm,id:mp-763981} |
| RD_566531752610_000 | computation | Reference Data From Materials Project: {formula:Sr8(TiS3)7,spaceGroup:P3,id:mp-676818} |
| RD_566539898553_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)3,spaceGroup:Cc,id:mp-542766} |
| RD_566556298433_000 | computation | Reference Data From Materials Project: {formula:Li4V2F9,spaceGroup:P-3c1,id:mp-863858} |
| RD_566562342618_000 | computation | Reference Data From Materials Project: {formula:Fe32O35,spaceGroup:P1,id:mp-863766} |
| RD_566563835635_000 | computation | Reference Data From Materials Project: {formula:LiFe2F6,spaceGroup:P4_2nm,id:mp-557403} |
| RD_566572200463_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_566584080182_000 | computation | Reference Data From Materials Project: {formula:Sc2TcPd,spaceGroup:Fm-3m,id:mp-862423} |
| RD_566604579080_000 | computation | Reference Data From Materials Project: {formula:Zn2SiO4,spaceGroup:Fd-3m,id:mp-558096} |
| RD_566611831125_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:P1,id:mp-763703} |
| RD_566619503923_000 | computation | Reference Data From Materials Project: {formula:Pa3As4,spaceGroup:I-43d,id:mp-2622} |
| RD_566627222126_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-774309} |
| RD_566627829111_000 | computation | Reference Data From Materials Project: {formula:Er3P4Pd7,spaceGroup:C2/m,id:mp-9149} |
| RD_566633603456_000 | computation | Reference Data From Materials Project: {formula:TiMn2V,spaceGroup:Fm-3m,id:mp-865678} |
| RD_566653912229_000 | computation | Reference Data From Materials Project: {formula:PmMgCd2,spaceGroup:Fm-3m,id:mp-862939} |
| RD_566657231055_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:P2_1/c,id:mp-781622} |
| RD_566657428543_000 | computation | TeZn 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_566665579841_000 | computation | Reference Data From Materials Project: {formula:Na3AlP3NO9,spaceGroup:P2_13,id:mp-6860} |
| RD_566667674758_000 | computation | Reference Data From Materials Project: {formula:ScPt,spaceGroup:Pm-3m,id:mp-892} |
| RD_566678883953_000 | computation | Reference Data From Materials Project: {formula:NaZnAs,spaceGroup:F-43m,id:mp-34240} |
| RD_566680251109_000 | computation | NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_566682726887_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-34144} |
| RD_566709307806_000 | computation | Reference Data From Materials Project: {formula:PuSi6H54(C6N)3,spaceGroup:P31c,id:mp-686427} |
| RD_566716790718_000 | computation | Reference Data From Materials Project: {formula:Li2MnCl4,spaceGroup:Ibmm,id:mp-675083} |
| RD_566725572864_000 | computation | Reference Data From Materials Project: {formula:CsNd2CuSe4,spaceGroup:Cmcm,id:mp-862772} |
| RD_566741652458_000 | computation | Reference Data From Materials Project: {formula:Ho4C7,spaceGroup:P2_1/c,id:mp-15177} |
| RD_566746826887_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556732} |
| RD_566752622267_000 | computation | Reference Data From Materials Project: {formula:Cs2PdF6,spaceGroup:Fm-3m,id:mp-504729} |
| RD_566755525516_000 | computation | Reference Data From Materials Project: {formula:Co3TeO6,spaceGroup:C2/c,id:mp-645717} |
| RD_566778280574_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5V(PO4)6,spaceGroup:P1,id:mp-778320} |
| RD_566802534467_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:Fm-3m,id:mp-2472} |
| RD_566813421476_000 | computation | Reference Data From Materials Project: {formula:Pm2CdSi,spaceGroup:Fm-3m,id:mp-863654} |
| RD_566817989336_000 | computation | Reference Data From Materials Project: {formula:MgCo2,spaceGroup:P6_3/mmc,id:mp-864931} |
| RD_566840865648_000 | computation | Ge in AFLOW crystal prototype A_oC16_64_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_566841661725_000 | computation | Reference Data From Materials Project: {formula:TaTiOs2,spaceGroup:Fm-3m,id:mp-867123} |
| RD_566848453876_000 | computation | Reference Data From Materials Project: {formula:Na2SrLa2Ti5O15,spaceGroup:C2,id:mp-695243} |
| RD_566863178134_000 | computation | Reference Data From Materials Project: {formula:MoIr3,spaceGroup:P6_3/mmc,id:mp-11482} |
| RD_566865136261_000 | computation | Reference Data From Materials Project: {formula:TaCrO4,spaceGroup:Cmmm,id:mp-770596} |
| RD_566875936750_000 | computation | Reference Data From Materials Project: {formula:LiCr3Ni(SO4)6,spaceGroup:P1,id:mp-767547} |
| RD_566879954260_000 | computation | Reference Data From Materials Project: {formula:K(WO3)6,spaceGroup:P6/mmm,id:mp-34278} |
| RD_566888262762_000 | computation | Reference Data From Materials Project: {formula:Sr(DySe2)2,spaceGroup:Pnma,id:mp-862729} |
| RD_566935440032_000 | computation | Reference Data From Materials Project: {formula:LaSb5O12,spaceGroup:R-3m,id:mp-31419} |
| RD_566939224661_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:R-3c,id:mp-18640} |
| RD_566942087755_000 | computation | Reference Data From Materials Project: {formula:GdCuSn,spaceGroup:P6_3mc,id:mp-21436} |
| RD_566947521825_000 | computation | Reference Data From Materials Project: {formula:Te8Rh3,spaceGroup:R-3,id:mp-7273} |
| RD_566964614012_000 | computation | Reference Data From Materials Project: {formula:Na2UI6,spaceGroup:Pn-3m,id:mp-675122} |
| RD_566966998778_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:P6_3/mmc,id:mp-20112} |
| RD_566987898515_000 | computation | Reference Data From Materials Project: {formula:Yb2Fe3O7,spaceGroup:P6_3/mmc,id:mp-19064} |
| RD_566988885443_000 | computation | Reference Data From Materials Project: {formula:Ho2Sn3(PbS4)3,spaceGroup:Pm2_1b,id:mp-559287} |
| RD_567011270726_000 | computation | Reference Data From Materials Project: {formula:SiBPb,spaceGroup:F-43m,id:mp-631526} |
| RD_567015644437_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5F15,spaceGroup:P4bm,id:mp-763820} |
| RD_567023978040_000 | computation | Reference Data From Materials Project: {formula:CrHg6As4Br7,spaceGroup:Pa3,id:mp-567329} |
| RD_567059688704_000 | computation | Reference Data From Materials Project: {formula:Li2CoH8(SO6)2,spaceGroup:P2_1/c,id:mp-770611} |
| RD_567065078970_000 | computation | Reference Data From Materials Project: {formula:Ti2S,spaceGroup:Pmnn,id:mp-616559} |
| RD_567076995077_000 | computation | Reference Data From Materials Project: {formula:Li2Nb2(PO4)3,spaceGroup:C2/c,id:mp-776371} |
| RD_567098007881_000 | computation | Reference Data From Materials Project: {formula:CePd3,spaceGroup:Pm-3m,id:mp-2092} |
| RD_567116283153_000 | computation | ClRb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_567142162244_000 | computation | Reference Data From Materials Project: {formula:Tl5(Cu7Se5)2,spaceGroup:C2/m,id:mp-28656} |
| RD_567147945345_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Imcm,id:mp-761613} |
| RD_567159478273_000 | computation | Reference Data From Materials Project: {formula:Zn2SiO4,spaceGroup:I-42d,id:mp-556163} |
| RD_567168479265_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_567172159496_000 | computation | Reference Data From Materials Project: {formula:Li8NbS6,spaceGroup:P6_3cm,id:mp-768347} |
| RD_567173240664_000 | computation | Reference Data From Materials Project: {formula:KGeSbO5,spaceGroup:Pc2_1n,id:mp-14352} |
| RD_567184544073_000 | computation | Ce in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_567198115949_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_567211945900_000 | computation | Reference Data From Materials Project: {formula:BaSrLaBiO6,spaceGroup:F-43m,id:mp-40802} |
| RD_567226902647_000 | computation | Reference Data From Materials Project: {formula:ZrCo3B2,spaceGroup:P6/mmm,id:mp-10059} |
| RD_567227457794_000 | computation | Reference Data From Materials Project: {formula:GaGeTe,spaceGroup:R-3m,id:mp-8211} |
| RD_567232216455_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:Pc,id:mp-779046} |
| RD_567255601329_000 | computation | Reference Data From Materials Project: {formula:MgZrIr2,spaceGroup:Fm-3m,id:mp-864921} |
| RD_567257735754_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-540028} |
| RD_567268427060_000 | computation | Reference Data From Materials Project: {formula:NaPr2OsO6,spaceGroup:P2_1/c,id:mp-20009} |
| RD_567270758778_000 | computation | Reference Data From Materials Project: {formula:Na8TiAs4,spaceGroup:Fd-3m,id:mp-9071} |
| RD_567293268759_000 | computation | Reference Data From Materials Project: {formula:FeSe2,spaceGroup:Pmnn,id:mp-760} |
| RD_567326558779_000 | computation | Reference Data From Materials Project: {formula:Ca2TlCd,spaceGroup:Fm-3m,id:mp-867849} |
| RD_567338689484_000 | computation | Reference Data From Materials Project: {formula:Mn2OF4,spaceGroup:Cmc2_1,id:mp-764303} |
| RD_567339724815_000 | computation | Reference Data From Materials Project: {formula:Si(Hg2Se3)2,spaceGroup:Cc,id:mp-18230} |
| RD_567349455243_000 | computation | Reference Data From Materials Project: {formula:YbK5(MoO4)4,spaceGroup:C2/c,id:mp-566082} |
| RD_567360505498_000 | computation | Reference Data From Materials Project: {formula:PrMg12,spaceGroup:I4/mmm,id:mp-30776} |
| RD_567390710385_000 | computation | Reference Data From Materials Project: {formula:Li2Ni12P7,spaceGroup:P-6,id:mp-541010} |
| RD_567404413932_000 | computation | Reference Data From Materials Project: {formula:Yb3GeO,spaceGroup:Pnam,id:mp-557625} |
| RD_567429706527_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:P2_1/c,id:mp-643154} |
| RD_567432728442_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_567459840973_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Fm-3m,id:mp-571102} |
| RD_567521753979_000 | computation | Reference Data From Materials Project: {formula:Nd5Co21B4,spaceGroup:P6/mmm,id:mp-505807} |
| RD_567540796970_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:Pbc2_1,id:mp-773663} |
| RD_567549996033_000 | computation | Reference Data From Materials Project: {formula:Li5Co7O3F13,spaceGroup:P1,id:mp-765730} |
| RD_567557198885_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Co3O10,spaceGroup:P-1,id:mp-775264} |
| RD_567571246715_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_567571725195_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_567622942024_000 | computation | Reference Data From Materials Project: {formula:LiNd6(CuO6)2,spaceGroup:C2/m,id:mp-756531} |
| RD_567625277701_000 | computation | Reference Data From Materials Project: {formula:La3Br6N,spaceGroup:Pbca,id:mp-29197} |
| RD_567630583168_000 | computation | Reference Data From Materials Project: {formula:KCa(H2N)3,spaceGroup:P2_1/c,id:mp-720856} |
| RD_567636164648_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_567671527168_000 | computation | Reference Data From Materials Project: {formula:US3,spaceGroup:P2_1/m,id:mp-12406} |
| RD_567677383295_000 | computation | Reference Data From Materials Project: {formula:Mg7VFeMo15O56,spaceGroup:P1,id:mp-743786} |
| RD_567677618399_000 | computation | Reference Data From Materials Project: {formula:Ca(MnAs)2,spaceGroup:P-3m1,id:mp-5498} |
| RD_567683246514_000 | computation | Reference Data From Materials Project: {formula:As3HO6,spaceGroup:Pc,id:mp-626456} |
| RD_567697156050_000 | computation | Reference Data From Materials Project: {formula:Hf2MnIr,spaceGroup:Fm-3m,id:mp-865138} |
| RD_567699433441_000 | computation | Reference Data From Materials Project: {formula:K5(AsPb)3,spaceGroup:Pcmn,id:mp-646920} |
| RD_567706000686_000 | computation | Reference Data From Materials Project: {formula:Sr(PO3)2,spaceGroup:P2_1/c,id:mp-556776} |
| RD_567727014808_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:C2/c,id:mp-672950} |
| RD_567747577499_000 | computation | Reference Data From Materials Project: {formula:P2H10S4N2O,spaceGroup:Pbam,id:mp-707014} |
| RD_567761064934_000 | computation | Reference Data From Materials Project: {formula:LiCo5O3F5,spaceGroup:Cm,id:mp-763930} |
| RD_567767437712_000 | computation | Reference Data From Materials Project: {formula:CaErRh2,spaceGroup:Fm-3m,id:mp-865169} |
| RD_567774171790_000 | computation | Reference Data From Materials Project: {formula:MnTl2SnTe4,spaceGroup:I-42m,id:mp-569859} |
| RD_567780510659_000 | computation | Reference Data From Materials Project: {formula:Cs2NaScF6,spaceGroup:Fm-3m,id:mp-6204} |
| RD_567781814454_000 | computation | Reference Data From Materials Project: {formula:Ca5Au3,spaceGroup:I4/mcm,id:mp-30368} |
| RD_567788350564_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_567791407074_000 | computation | Reference Data From Materials Project: {formula:Ti7Cr12O48,spaceGroup:P1,id:mp-853216} |
| RD_567816766782_000 | computation | Reference Data From Materials Project: {formula:SrAs,spaceGroup:P-62m,id:mp-1049} |
| RD_567852869849_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:C2/m,id:mp-31600} |
| RD_567861510031_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:P2_1/c,id:mp-554776} |
| RD_567891225543_000 | computation | Reference Data From Materials Project: {formula:Sm3Co6Sn5,spaceGroup:Immm,id:mp-22002} |
| RD_567901304624_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764503} |
| RD_567911431455_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_567933836763_000 | computation | Reference Data From Materials Project: {formula:SnH14C4(Br2N)2,spaceGroup:P2_1/c,id:mp-583589} |
| RD_567981014354_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Cmcm,id:mp-4391} |
| RD_568000038018_000 | computation | Reference Data From Materials Project: {formula:Nb3Se12I,spaceGroup:P-42_1c,id:mp-567252} |
| RD_568015008342_000 | computation | Reference Data From Materials Project: {formula:As2S2O9,spaceGroup:P2_1/c,id:mp-27739} |
| RD_568032108903_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P6_3/mmc,id:mp-10033} |
| RD_568032941564_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnRu,spaceGroup:Fm-3m,id:mp-862261} |
| RD_568039448381_000 | computation | Reference Data From Materials Project: {formula:TiMn3(PO4)6,spaceGroup:R3,id:mp-774461} |
| RD_568039669348_000 | computation | Reference Data From Materials Project: {formula:CsCu2Cl3,spaceGroup:Ccmm,id:mp-23065} |
| RD_568069722117_000 | computation | Reference Data From Materials Project: {formula:LaIn2Pd,spaceGroup:Cmcm,id:mp-21367} |
| RD_568080236990_000 | computation | Reference Data From Materials Project: {formula:Tm4(B2O5)3,spaceGroup:R3,id:mp-756194} |
| RD_568097837532_000 | computation | Reference Data From Materials Project: {formula:NaCdF3,spaceGroup:R3c,id:mp-4360} |
| RD_568112162372_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:C2,id:mp-849636} |
| RD_568123762103_000 | computation | Reference Data From Materials Project: {formula:YCo2,spaceGroup:Fd-3m,id:mp-1294} |
| RD_568154092645_000 | computation | Reference Data From Materials Project: {formula:Sn2P3O10,spaceGroup:P2_1/c,id:mp-684502} |
| RD_568161640937_000 | computation | Reference Data From Materials Project: {formula:Ta5Si3,spaceGroup:P6_3/mcm,id:mp-10203} |
| RD_568169770343_000 | computation | Reference Data From Materials Project: {formula:Cr4(PO4)3,spaceGroup:Pnma,id:mp-504357} |
| RD_568170483497_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:P22_12_1,id:mp-763800} |
| RD_568187667687_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:Fm-3m,id:mp-16366} |
| RD_568194805905_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:C2/c,id:mp-756500} |
| RD_568198338645_000 | computation | Reference Data From Materials Project: {formula:Cu2OF2,spaceGroup:P1,id:mp-760190} |
| RD_568225164433_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_568230770764_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:C2,id:mp-761323} |
| RD_568243249092_000 | computation | Reference Data From Materials Project: {formula:OsCl4,spaceGroup:Cmmm,id:mp-571035} |
| RD_568254199257_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sn,spaceGroup:Fm-3m,id:mp-20840} |
| RD_568254750091_000 | computation | Reference Data From Materials Project: {formula:Ag3Pt,spaceGroup:Pm-3m,id:mp-12065} |
| RD_568272288153_000 | computation | Reference Data From Materials Project: {formula:La2MnCoO6,spaceGroup:P2_1/c,id:mp-19208} |
| RD_568285413917_000 | computation | Reference Data From Materials Project: {formula:PrGeBO5,spaceGroup:P3_1,id:mp-559590} |
| RD_568328459669_000 | computation | Reference Data From Materials Project: {formula:Li3MnO3,spaceGroup:P2_1/c,id:mp-769747} |
| RD_568330571413_000 | computation | Reference Data From Materials Project: {formula:La3GaGe5O16,spaceGroup:P-1,id:mp-652961} |
| RD_568332913712_000 | computation | Reference Data From Materials Project: {formula:NaZn2P2HO8,spaceGroup:P-1,id:mp-24001} |
| RD_568339038265_000 | computation | Reference Data From Materials Project: {formula:Hg2SeO4,spaceGroup:P2/c,id:mp-7462} |
| RD_568349405035_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:Cmmm,id:mp-9924} |
| RD_568351871311_000 | computation | Reference Data From Materials Project: {formula:ZnCuHg4As7S12,spaceGroup:P1,id:mp-677563} |
| RD_568358907152_000 | computation | Reference Data From Materials Project: {formula:TlH12C4Br4N5,spaceGroup:P2_1/c,id:mp-568282} |
| RD_568415423615_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_568447938365_000 | computation | Reference Data From Materials Project: {formula:Ba3CuRu2O9,spaceGroup:Cmcm,id:mp-22472} |
| RD_568492024965_000 | computation | Reference Data From Materials Project: {formula:YAsPt,spaceGroup:P6_3/mmc,id:mp-15695} |
| RD_568494568165_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Fd-3m,id:mp-19306} |
| RD_568506551523_000 | computation | Reference Data From Materials Project: {formula:Sm2Th8O19,spaceGroup:P-4m2,id:mp-676629} |
| RD_568506656263_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:Pna2_1,id:mp-699426} |
| RD_568512597324_000 | computation | Reference Data From Materials Project: {formula:Sm(ZnP)3,spaceGroup:P6_3/mmc,id:mp-15109} |
| RD_568544659734_000 | computation | Reference Data From Materials Project: {formula:Li2InPt,spaceGroup:F-43m,id:mp-21026} |
| RD_568549536731_000 | computation | Reference Data From Materials Project: {formula:Li(BH)5,spaceGroup:P6_422,id:mp-941221} |
| RD_568550147702_000 | computation | Reference Data From Materials Project: {formula:NdMgZn2,spaceGroup:Fm-3m,id:mp-864925} |
| RD_568560288468_000 | computation | Reference Data From Materials Project: {formula:Li5FeS4,spaceGroup:Pbca,id:mp-776781} |
| RD_568560486651_000 | computation | Reference Data From Materials Project: {formula:TlPd3,spaceGroup:I4/mmm,id:mp-571030} |
| RD_568590094223_000 | computation | BrNa 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_568591041400_000 | computation | Reference Data From Materials Project: {formula:Li4CoCu3(PO4)4,spaceGroup:Pm,id:mp-761537} |
| RD_568593070972_000 | computation | Reference Data From Materials Project: {formula:Dy(GeRu)2,spaceGroup:I4/mmm,id:mp-21082} |
| RD_568617041164_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-600057} |
| RD_568629061401_000 | computation | Reference Data From Materials Project: {formula:ErSCl,spaceGroup:Pmmn,id:mp-27616} |
| RD_568720647794_000 | computation | Reference Data From Materials Project: {formula:DySiCu,spaceGroup:P6_3/mmc,id:mp-5365} |
| RD_568728322006_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P6_3mc,id:mp-2811} |
| RD_568741020917_000 | computation | Reference Data From Materials Project: {formula:MgMoN2,spaceGroup:P6_3/mmc,id:mp-864954} |
| RD_568765257567_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3/mmc,id:mp-769970} |
| RD_568769783211_000 | computation | Reference Data From Materials Project: {formula:Hg2PCl2,spaceGroup:C2/m,id:mp-29679} |
| RD_568772227881_000 | computation | Reference Data From Materials Project: {formula:BePd2,spaceGroup:I4/mmm,id:mp-13452} |
| RD_568788072207_000 | computation | Reference Data From Materials Project: {formula:Ba2NdSbO6,spaceGroup:Fm-3m,id:mp-14292} |
| RD_568801758180_000 | computation | MnO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_568805350846_000 | computation | Reference Data From Materials Project: {formula:TbSbPt,spaceGroup:F-43m,id:mp-16313} |
| RD_568827726069_000 | computation | Reference Data From Materials Project: {formula:KNbSi2O7,spaceGroup:P4bm,id:mp-560407} |
| RD_568827966955_000 | computation | Reference Data From Materials Project: {formula:Mn3Si,spaceGroup:Fm-3m,id:mp-20211} |
| RD_568828835545_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:Fd-3m,id:mp-540000} |
| RD_568834167795_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-2701} |
| RD_568841286555_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:P-1,id:mp-761820} |
| RD_568864095752_000 | computation | Reference Data From Materials Project: {formula:PdSeO3,spaceGroup:P2_1/m,id:mp-545482} |
| RD_568866681835_000 | computation | Reference Data From Materials Project: {formula:GdRh3C,spaceGroup:Pm-3m,id:mp-20182} |
| RD_568882466434_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Im-3m,id:mp-129} |
| RD_568888680690_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_568896314149_000 | computation | Reference Data From Materials Project: {formula:EuAsPt,spaceGroup:I4_1md,id:mp-20732} |
| RD_568902956623_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pc2_1n,id:mp-763304} |
| RD_568947875104_000 | computation | Reference Data From Materials Project: {formula:Ba2FeReO6,spaceGroup:Fm-3m,id:mp-31756} |
| RD_568950906232_000 | computation | Reference Data From Materials Project: {formula:LiVCO3F2,spaceGroup:Pmcn,id:mp-767837} |
| RD_568961520448_000 | computation | Reference Data From Materials Project: {formula:Fe3B7IO13,spaceGroup:R3c,id:mp-566623} |
| RD_568971771730_000 | computation | Reference Data From Materials Project: {formula:Mn11Pd21,spaceGroup:P4/mmm,id:mp-758104} |
| RD_568972683593_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
| RD_568979361166_000 | computation | Reference Data From Materials Project: {formula:BaGe2S5,spaceGroup:Fd-3m,id:mp-28710} |
| RD_568982864842_000 | computation | Reference Data From Materials Project: {formula:K6Co2O7,spaceGroup:P2_1/c,id:mp-19141} |
| RD_568983973296_000 | computation | Reference Data From Materials Project: {formula:CsMgP(H6O5)2,spaceGroup:F-43m,id:mp-761178} |
| RD_568983981882_000 | computation | Reference Data From Materials Project: {formula:La2Si2O7,spaceGroup:P-1,id:mp-18639} |
| RD_568986143652_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_568993517560_000 | computation | Reference Data From Materials Project: {formula:Bi2OF4,spaceGroup:C2/c,id:mp-753309} |
| RD_569003305794_000 | computation | Reference Data From Materials Project: {formula:Th3Co3Sb4,spaceGroup:I-43d,id:mp-22708} |
| RD_569017253459_000 | computation | Reference Data From Materials Project: {formula:Cs2NaFeF6,spaceGroup:Fm-3m,id:mp-556320} |
| RD_569031463413_000 | computation | Reference Data From Materials Project: {formula:KVF3,spaceGroup:Pm-3m,id:mp-557257} |
| RD_569032594006_000 | computation | Reference Data From Materials Project: {formula:SrU(SeO4)2,spaceGroup:P-1,id:mp-556481} |
| RD_569035285844_000 | computation | Reference Data From Materials Project: {formula:YbSi6H54(C6N)3,spaceGroup:P31c,id:mp-699393} |
| RD_569042470360_000 | computation | Reference Data From Materials Project: {formula:CeInAu,spaceGroup:P-62m,id:mp-19718} |
| RD_569043143293_000 | computation | Reference Data From Materials Project: {formula:LiSmO2,spaceGroup:P2_1/c,id:mp-7800} |
| RD_569046067671_000 | computation | Reference Data From Materials Project: {formula:CaPd5,spaceGroup:P6/mmm,id:mp-11826} |
| RD_569049385127_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P2_1/c,id:mp-771643} |
| RD_569061056045_000 | computation | Reference Data From Materials Project: {formula:Sm(SiAu)2,spaceGroup:I4/mmm,id:mp-13466} |
| RD_569117225986_000 | computation | Reference Data From Materials Project: {formula:Na5HfAs3,spaceGroup:P2_1/c,id:mp-541236} |
| RD_569128942735_000 | computation | Reference Data From Materials Project: {formula:Na4GeH28(Se2O7)2,spaceGroup:C2,id:mp-721293} |
| RD_569153179390_000 | computation | Reference Data From Materials Project: {formula:K2Zn2(SO4)3,spaceGroup:P2_13,id:mp-6115} |
| RD_569153278287_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4N,spaceGroup:Fd-3m,id:mp-644742} |
| RD_569172418171_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Sb(PO4)6,spaceGroup:P1,id:mp-777213} |
| RD_569177700817_000 | computation | Reference Data From Materials Project: {formula:LiCo2P3O10,spaceGroup:C2/c,id:mp-540203} |
| RD_569182130168_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:Pm,id:mp-853199} |
| RD_569189951030_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Cr)2,spaceGroup:Fd-3m,id:mp-3910} |
| RD_569197102032_000 | computation | Reference Data From Materials Project: {formula:Zr(CoSi)2,spaceGroup:I4/mmm,id:mp-569344} |
| RD_569205205407_000 | computation | Reference Data From Materials Project: {formula:CdSiAs2,spaceGroup:I-42d,id:mp-3078} |
| RD_569215745350_000 | computation | Reference Data From Materials Project: {formula:Li4ZrO4,spaceGroup:P2_1/c,id:mp-770720} |
| RD_569215750633_000 | computation | Reference Data From Materials Project: {formula:MgH12SO9,spaceGroup:R3,id:mp-23887} |
| RD_569219759556_000 | computation | Reference Data From Materials Project: {formula:Ta2CrFe,spaceGroup:Fm-3m,id:mp-867779} |
| RD_569235336579_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-755878} |
| RD_569235445471_000 | computation | Reference Data From Materials Project: {formula:Pm2LiRh,spaceGroup:Fm-3m,id:mp-863673} |
| RD_569236600661_000 | computation | Reference Data From Materials Project: {formula:Na2ZrGe2O7,spaceGroup:P-1,id:mp-561166} |
| RD_569240493824_000 | computation | Reference Data From Materials Project: {formula:PtS,spaceGroup:P4_2/mmc,id:mp-288} |
| RD_569278202498_000 | computation | Reference Data From Materials Project: {formula:LiMn2O2F3,spaceGroup:Cm,id:mp-767003} |
| RD_569301489523_000 | computation | Reference Data From Materials Project: {formula:DyRh5,spaceGroup:P6/mmm,id:mp-30620} |
| RD_569318354555_000 | computation | Reference Data From Materials Project: {formula:Er10Ru10C19,spaceGroup:Cm,id:mp-28472} |
| RD_569332973381_000 | computation | Reference Data From Materials Project: {formula:Pr4Te3N2,spaceGroup:Pnam,id:mp-570623} |
| RD_569344144812_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_569366501753_000 | computation | Reference Data From Materials Project: {formula:VOs,spaceGroup:Pm-3m,id:mp-12778} |
| RD_569373890776_000 | computation | Reference Data From Materials Project: {formula:BaHfMo,spaceGroup:F-43m,id:mp-631521} |
| RD_569395506475_000 | computation | Reference Data From Materials Project: {formula:YInCu2,spaceGroup:Fm-3m,id:mp-19946} |
| RD_569403011025_000 | computation | Reference Data From Materials Project: {formula:Ba3SiS5,spaceGroup:Pcmn,id:mp-27805} |
| RD_569415520904_000 | computation | Reference Data From Materials Project: {formula:VPH7N2O5,spaceGroup:P2_1,id:mp-763279} |
| RD_569434654671_000 | computation | Reference Data From Materials Project: {formula:TlCoW,spaceGroup:F-43m,id:mp-631428} |
| RD_569455129979_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_5,id:mp-761951} |
| RD_569465220317_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2CoO6,spaceGroup:C2/m,id:mp-761592} |
| RD_569481066618_000 | computation | Reference Data From Materials Project: {formula:LiYSi,spaceGroup:P-62m,id:mp-14208} |
| RD_569485452935_000 | computation | Reference Data From Materials Project: {formula:AgMo3P3O16,spaceGroup:P-1,id:mp-19467} |
| RD_569523165058_000 | computation | Vacancy Diffusion Properties from DFT Calculation: In, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-973111) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_569559168663_000 | computation | Reference Data From Materials Project: {formula:V2CoO6,spaceGroup:C2/m,id:mp-19311} |
| RD_569562334242_000 | computation | Reference Data From Materials Project: {formula:La6Mo8O33,spaceGroup:P2_1,id:mp-556874} |
| RD_569595367042_000 | computation | Reference Data From Materials Project: {formula:BHO2,spaceGroup:Pbnm,id:mp-696403} |
| RD_569595519705_000 | computation | Reference Data From Materials Project: {formula:BaMoO3,spaceGroup:Pm-3m,id:mp-19322} |
| RD_569602749369_000 | computation | Reference Data From Materials Project: {formula:ErNiGe,spaceGroup:Pmnb,id:mp-20676} |