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_371136536225_000 | computation | Reference Data From Materials Project: {formula:TiFe2O5,spaceGroup:C2/m,id:mp-566709} |
| RD_371157814972_000 | computation | Reference Data From Materials Project: {formula:K2FeF5,spaceGroup:P2_1cn,id:mp-579331} |
| RD_371159429494_000 | computation | Reference Data From Materials Project: {formula:NpPd3,spaceGroup:Pm-3m,id:mp-2375} |
| RD_371170188594_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P2_1/c,id:mp-772878} |
| RD_371182002114_000 | computation | Reference Data From Materials Project: {formula:Sc2CuIr,spaceGroup:Fm-3m,id:mp-867794} |
| RD_371195025135_000 | computation | Reference Data From Materials Project: {formula:HfPt3,spaceGroup:P6_3/mmc,id:mp-11456} |
| RD_371211761125_000 | computation | Reference Data From Materials Project: {formula:U(Cr3P2)2,spaceGroup:Pmmn,id:mp-580155} |
| RD_371246536492_000 | computation | Reference Data From Materials Project: {formula:HfCo,spaceGroup:Pm-3m,id:mp-2027} |
| RD_371275768841_000 | computation | Reference Data From Materials Project: {formula:Yb(FeP3)4,spaceGroup:Im3,id:mp-12956} |
| RD_371279949603_000 | computation | Reference Data From Materials Project: {formula:Ho2RuIr,spaceGroup:Fm-3m,id:mp-866111} |
| RD_371294178730_000 | computation | Reference Data From Materials Project: {formula:Rb6Ti2O7,spaceGroup:P-3,id:mp-753548} |
| RD_371308327214_000 | computation | Reference Data From Materials Project: {formula:Li7Mn3(WO8)2,spaceGroup:Cm,id:mp-771587} |
| RD_371320693589_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V3(SbO8)2,spaceGroup:Cm,id:mp-776001} |
| RD_371330294863_000 | computation | Reference Data From Materials Project: {formula:Sr22Nb10O47,spaceGroup:P1,id:mp-685295} |
| RD_371331532874_000 | computation | Reference Data From Materials Project: {formula:Ba3Er4O9,spaceGroup:R3,id:mp-14853} |
| RD_371335640178_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5BiO12,spaceGroup:C2/m,id:mp-769781} |
| RD_371347141083_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_371353728255_000 | computation | Reference Data From Materials Project: {formula:Rb4Br2O,spaceGroup:I4/mmm,id:mp-30004} |
| RD_371364909461_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sb,spaceGroup:Fm-3m,id:mp-5396} |
| RD_371367258742_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C2/c,id:mp-26767} |
| RD_371386995223_000 | computation | Reference Data From Materials Project: {formula:Mg(NiO2)2,spaceGroup:I4_1/amd,id:mp-770397} |
| RD_371396070467_000 | computation | Reference Data From Materials Project: {formula:ZrSbRu,spaceGroup:F-43m,id:mp-31457} |
| RD_371414180789_000 | computation | Reference Data From Materials Project: {formula:CrAgS2,spaceGroup:R3m,id:mp-4182} |
| RD_371442295537_000 | computation | Reference Data From Materials Project: {formula:AgH5S2O9,spaceGroup:P2_1/c,id:mp-24072} |
| RD_371454822323_000 | computation | Reference Data From Materials Project: {formula:Sr2Sc2B4O11,spaceGroup:P-1,id:mp-556123} |
| RD_371455417860_000 | computation | Reference Data From Materials Project: {formula:MnGeO3,spaceGroup:Pcab,id:mp-643577} |
| RD_371459753688_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_371463807213_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-778029} |
| RD_371472189375_000 | computation | Reference Data From Materials Project: {formula:VH21C7N4Cl7,spaceGroup:C2/c,id:mp-710509} |
| RD_371475241276_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pmn2_1,id:mp-764984} |
| RD_371504649905_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:P2_12_12_1,id:mp-625082} |
| RD_371531713748_000 | computation | Reference Data From Materials Project: {formula:LaBiO4,spaceGroup:P2_1/c,id:mp-770464} |
| RD_371552651823_000 | computation | Reference Data From Materials Project: {formula:Hf8MnTe6,spaceGroup:Pmnm,id:mp-616615} |
| RD_371565162754_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_371587453979_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C2,id:mp-561412} |
| RD_371622028208_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pmnb,id:mp-866811} |
| RD_371638517916_000 | computation | Reference Data From Materials Project: {formula:BaMgP2O7,spaceGroup:P2_1/c,id:mp-18343} |
| RD_371646051309_000 | computation | Reference Data From Materials Project: {formula:TmHg3,spaceGroup:P6_3/mmc,id:mp-865327} |
| RD_371659524061_000 | computation | Reference Data From Materials Project: {formula:Sr8Ru7O24,spaceGroup:P4/m,id:mp-685386} |
| RD_371677908711_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-771660} |
| RD_371679317994_000 | computation | Reference Data From Materials Project: {formula:ErPbAu,spaceGroup:F-43m,id:mp-30377} |
| RD_371689717196_000 | computation | Reference Data From Materials Project: {formula:Np2InNi2,spaceGroup:P4/mbm,id:mp-20091} |
| RD_371755346833_000 | computation | Reference Data From Materials Project: {formula:Te2Rh3,spaceGroup:Cmcm,id:mp-1341} |
| RD_371756696925_000 | computation | Reference Data From Materials Project: {formula:NaZr2TiF11,spaceGroup:C2/m,id:mp-15056} |
| RD_371784526916_000 | computation | Reference Data From Materials Project: {formula:Al8SiO14,spaceGroup:Pnam,id:mp-772413} |
| RD_371787984442_000 | computation | Reference Data From Materials Project: {formula:TeI2,spaceGroup:P4_2/mnm,id:mp-862773} |
| RD_371808364567_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P6_3cm,id:mp-7463} |
| RD_371823757742_000 | computation | Reference Data From Materials Project: {formula:V3Ge,spaceGroup:Pm-3n,id:mp-1221} |
| RD_371830008631_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_807619371826_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_807619371826_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_371834656116_000 | computation | Reference Data From Materials Project: {formula:Li2CeN2,spaceGroup:P-3m1,id:mp-8181} |
| RD_371838053633_000 | computation | Reference Data From Materials Project: {formula:Ni2P4C11S2(OF8)3,spaceGroup:Pbcn,id:mp-705014} |
| RD_371841658616_000 | computation | Reference Data From Materials Project: {formula:CeAg3,spaceGroup:P6_3/mmc,id:mp-862709} |
| RD_371845386553_000 | computation | Reference Data From Materials Project: {formula:GdTaO4,spaceGroup:P2/c,id:mp-4875} |
| RD_371849449704_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_371881644406_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:P6_3cm,id:mp-31286} |
| RD_371886267563_000 | computation | Reference Data From Materials Project: {formula:CrCu3(PO4)4,spaceGroup:Pm,id:mp-772002} |
| RD_371898676884_000 | computation | Reference Data From Materials Project: {formula:Ti3As,spaceGroup:Pm-3n,id:mp-12071} |
| RD_371905479524_000 | computation | Reference Data From Materials Project: {formula:Gd6Ta4Al43,spaceGroup:P6_3/mcm,id:mp-680956} |
| RD_371921421351_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P1,id:mp-767957} |
| RD_371949549621_000 | computation | Reference Data From Materials Project: {formula:ZnP2H6O5,spaceGroup:P2_1/c,id:mp-720739} |
| RD_371953634195_000 | computation | Reference Data From Materials Project: {formula:Zn(CoO2)2,spaceGroup:Fd-3m,id:mp-766791} |
| RD_371959828679_000 | computation | Reference Data From Materials Project: {formula:Cs2RbBiF6,spaceGroup:Fm-3m,id:mp-559695} |
| RD_371960929387_000 | computation | Reference Data From Materials Project: {formula:Ba5P3ClO12,spaceGroup:P6_3/m,id:mp-558349} |
| RD_371964667037_000 | computation | Reference Data From Materials Project: {formula:Sb2(SeO4)3,spaceGroup:P2_1/c,id:mp-779462} |
| RD_371973763953_000 | computation | Reference Data From Materials Project: {formula:LiTiNiO4,spaceGroup:Ibmm,id:mp-773607} |
| RD_371978114557_000 | computation | Reference Data From Materials Project: {formula:Pr3SiSe2N3,spaceGroup:R-3,id:mp-568883} |
| RD_371985275476_000 | computation | Reference Data From Materials Project: {formula:BaRuO3,spaceGroup:P6_3/mmc,id:mp-3597} |
| RD_372005752235_000 | computation | Reference Data From Materials Project: {formula:PrS,spaceGroup:Fm-3m,id:mp-2495} |
| RD_372010625035_000 | computation | Reference Data From Materials Project: {formula:Na2UCl6,spaceGroup:P-3m1,id:mp-570955} |
| RD_372020197613_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/m,id:mp-777674} |
| RD_372049458369_000 | computation | Reference Data From Materials Project: {formula:BeSbAs2,spaceGroup:Fm-3m,id:mp-631578} |
| RD_372052127080_000 | computation | Reference Data From Materials Project: {formula:Ce3Bi4Pd3,spaceGroup:I-43d,id:mp-582142} |
| RD_372052746022_000 | computation | Reference Data From Materials Project: {formula:Na2CuPCO7,spaceGroup:P2_1/m,id:mp-767534} |
| RD_372058745796_000 | computation | Reference Data From Materials Project: {formula:BaGd2PdO5,spaceGroup:P4/mbm,id:mp-505438} |
| RD_372067605617_000 | computation | Reference Data From Materials Project: {formula:BaO2,spaceGroup:I4/mmm,id:mp-1105} |
| RD_372072485341_000 | computation | Reference Data From Materials Project: {formula:MnH2(SeO4)2,spaceGroup:P2_1/c,id:mp-743568} |
| RD_372077481987_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pbcn,id:mp-780919} |
| RD_372091194333_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nnc,id:mp-600076} |
| RD_372093965029_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_372096048092_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776213} |
| RD_372115375312_000 | computation | Reference Data From Materials Project: {formula:Na2SO4,spaceGroup:Ccmm,id:mp-3143} |
| RD_372135323721_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu6P5,spaceGroup:I4/mmm,id:mp-28660} |
| RD_372147591798_000 | computation | Reference Data From Materials Project: {formula:Li5SbO5,spaceGroup:C2/m,id:mp-29364} |
| RD_372151339030_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570804} |
| RD_372154093538_000 | computation | Reference Data From Materials Project: {formula:Fe(CoO2)2,spaceGroup:Imma,id:mp-767034} |
| RD_372162183012_000 | computation | Reference Data From Materials Project: {formula:MgPt3,spaceGroup:Pm-3m,id:mp-30777} |
| RD_372179894590_000 | computation | Reference Data From Materials Project: {formula:CsErZnTe3,spaceGroup:Cmcm,id:mp-569107} |
| RD_372196890095_000 | computation | Reference Data From Materials Project: {formula:Fe3P3O11,spaceGroup:P2_1/c,id:mp-540050} |
| RD_372212744459_000 | computation | Reference Data From Materials Project: {formula:GdClO,spaceGroup:P4/nmm,id:mp-23050} |
| RD_372215118263_000 | computation | Reference Data From Materials Project: {formula:KNdO2,spaceGroup:P6_3/mmc,id:mp-768864} |
| RD_372220964038_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_372223252106_000 | computation | Reference Data From Materials Project: {formula:Cs2Cr(NO3)5,spaceGroup:P3_221,id:mp-565644} |
| RD_372277336599_000 | computation | Reference Data From Materials Project: {formula:CrAgS2,spaceGroup:R3m,id:mp-560676} |
| RD_372303960221_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5S12,spaceGroup:P-1,id:mp-766597} |
| RD_372338129816_000 | computation | Reference Data From Materials Project: {formula:AcIn3,spaceGroup:P6_3/mmc,id:mp-867297} |
| RD_372371556242_000 | computation | Reference Data From Materials Project: {formula:MnCu2SnS4,spaceGroup:I-42m,id:mp-19722} |
| RD_372375266728_000 | computation | Reference Data From Materials Project: {formula:LaNi5P3,spaceGroup:Cmcm,id:mp-16958} |
| RD_372383525883_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_372405107022_000 | computation | Reference Data From Materials Project: {formula:Ba2SnTe5,spaceGroup:Pnam,id:mp-583630} |
| RD_372440230889_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:C2ce,id:mp-773252} |
| RD_372456107854_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sb,spaceGroup:P6_3/mmc,id:mp-3469} |
| RD_372475850159_000 | computation | Reference Data From Materials Project: {formula:U(CoB)4,spaceGroup:P4_2/nmc,id:mp-505343} |
| RD_372501866867_000 | computation | Reference Data From Materials Project: {formula:CrTe3,spaceGroup:P2_1/c,id:mp-540922} |
| RD_372504627935_000 | computation | Reference Data From Materials Project: {formula:Sr2SnHg,spaceGroup:Fm-3m,id:mp-867169} |
| RD_372507066613_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:C2/c,id:mp-32315} |
| RD_372509647808_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_372510808359_000 | computation | Reference Data From Materials Project: {formula:K2Sn2O3,spaceGroup:I2_13,id:mp-8624} |
| RD_372529934534_000 | computation | Reference Data From Materials Project: {formula:Ta4MnS8,spaceGroup:P6_3/mmc,id:mp-3581} |
| RD_372530510032_000 | computation | Reference Data From Materials Project: {formula:Sm2SCl4,spaceGroup:C2/c,id:mp-29880} |
| RD_372542509301_000 | computation | FeV in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_372559036404_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P-1,id:mp-780103} |
| RD_372560181654_000 | computation | Reference Data From Materials Project: {formula:UPt3,spaceGroup:P6_3/mmc,id:mp-30855} |
| RD_372563118052_000 | computation | Reference Data From Materials Project: {formula:GePb3O5,spaceGroup:P2_1,id:mp-559144} |
| RD_372575084608_000 | computation | Reference Data From Materials Project: {formula:SrBe2(BO3)2,spaceGroup:P2_1/c,id:mp-558981} |
| RD_372586098788_000 | computation | Reference Data From Materials Project: {formula:Cs2LiAl3F12,spaceGroup:R-3m,id:mp-13634} |
| RD_372603411408_000 | computation | Reference Data From Materials Project: {formula:CsLaCdTe3,spaceGroup:Cmcm,id:mp-12491} |
| RD_372605361896_000 | computation | Reference Data From Materials Project: {formula:EuK3(PO4)2,spaceGroup:P2_1/m,id:mp-17089} |
| RD_372626791935_000 | computation | Reference Data From Materials Project: {formula:Pb(C2N3)2,spaceGroup:Pmcn,id:mp-669517} |
| RD_372632539956_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_372669686688_000 | computation | Reference Data From Materials Project: {formula:K2CuPb(NO2)6,spaceGroup:Fm3,id:mp-19863} |
| RD_372679826783_000 | computation | Reference Data From Materials Project: {formula:RbIn(WO4)2,spaceGroup:P-3m1,id:mp-504667} |
| RD_372680121165_000 | computation | Reference Data From Materials Project: {formula:YH8C2S2NO9,spaceGroup:P2_1/c,id:mp-709428} |
| RD_372681401059_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1cn,id:mp-32430} |
| RD_372687143991_000 | computation | Reference Data From Materials Project: {formula:Pr(AlSi)2,spaceGroup:P-3m1,id:mp-12856} |
| RD_372714605815_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl18,spaceGroup:P-6,id:mp-675555} |
| RD_372715411210_000 | computation | Reference Data From Materials Project: {formula:Cs4Pr6C2I13,spaceGroup:I4_1/amd,id:mp-505186} |
| RD_372725629347_000 | computation | Reference Data From Materials Project: {formula:Co3W,spaceGroup:P6_3/mmc,id:mp-2157} |
| RD_372746260680_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2/m,id:mp-776273} |
| RD_372761873890_000 | computation | Reference Data From Materials Project: {formula:Na2AlPCO7,spaceGroup:P2_1/m,id:mp-768146} |
| RD_372769949422_000 | computation | Reference Data From Materials Project: {formula:Be3Zn4Si3SO12,spaceGroup:P-43n,id:mp-6856} |
| RD_372774202700_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_372780478110_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:P312,id:mp-583463} |
| RD_372781788716_000 | computation | Reference Data From Materials Project: {formula:ThBe13,spaceGroup:Fm-3c,id:mp-1562} |
| RD_372783692094_000 | computation | Reference Data From Materials Project: {formula:CeSb,spaceGroup:Fm-3m,id:mp-387} |
| RD_372804275329_000 | computation | Reference Data From Materials Project: {formula:CuSb2BrO3,spaceGroup:Cmc2_1,id:mp-559587} |
| RD_372805632478_000 | computation | Reference Data From Materials Project: {formula:RbBe2F5,spaceGroup:P1,id:mp-696736} |
| RD_372822341113_000 | computation | Reference Data From Materials Project: {formula:Cd3PCl3,spaceGroup:P-3m1,id:mp-29415} |
| RD_372830042212_000 | computation | Reference Data From Materials Project: {formula:TbIn3,spaceGroup:Pm-3m,id:mp-20920} |
| RD_372834243673_000 | computation | Reference Data From Materials Project: {formula:ErSiRh,spaceGroup:Pmnb,id:mp-22114} |
| RD_372850604468_000 | computation | HgS in AFLOW crystal prototype AB_hP6_152_a_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_372867950598_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_372887158170_000 | computation | Reference Data From Materials Project: {formula:Ba(CuSe)2,spaceGroup:I4/mmm,id:mp-10437} |
| RD_372900093975_000 | computation | Reference Data From Materials Project: {formula:GdCuGe,spaceGroup:P6_3mc,id:mp-13212} |
| RD_372935703547_000 | computation | Pb 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_372952752226_000 | computation | Reference Data From Materials Project: {formula:TaPt3,spaceGroup:P2_1/m,id:mp-567638} |
| RD_372954630322_000 | computation | Reference Data From Materials Project: {formula:Mn3CuO8,spaceGroup:R-3m,id:mp-771796} |
| RD_373043042997_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pb2_1m,id:mp-715275} |
| RD_373069362836_000 | computation | Reference Data From Materials Project: {formula:CrP2H13(NO5)2,spaceGroup:P-1,id:mp-743898} |
| RD_373113827554_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pc,id:mp-762870} |
| RD_373117956835_000 | computation | Reference Data From Materials Project: {formula:Sr5B3O9F,spaceGroup:Pnam,id:mp-560818} |
| RD_373120278691_000 | computation | Reference Data From Materials Project: {formula:AgMoPO6,spaceGroup:P2_1/c,id:mp-19569} |
| RD_373120923450_000 | computation | Reference Data From Materials Project: {formula:YCd,spaceGroup:Pm-3m,id:mp-915} |
| RD_373126035729_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_902853058604_000 and ClusterEnergyAndForces_5atom_Si__TE_902853058604_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_373146841935_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:C2/m,id:mp-779343} |
| RD_373180386504_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_373189399133_000 | computation | Reference Data From Materials Project: {formula:Li4Be3P3ClO12,spaceGroup:P-43n,id:mp-560894} |
| RD_373200882323_000 | computation | Reference Data From Materials Project: {formula:Sn4As3,spaceGroup:R-3m,id:mp-12531} |
| RD_373206302694_000 | computation | Reference Data From Materials Project: {formula:SmErO3,spaceGroup:Pnma,id:mp-754203} |
| RD_373219860761_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31c,id:mp-777900} |
| RD_373231559433_000 | computation | Reference Data From Materials Project: {formula:FeTe(PO4)2,spaceGroup:P2_1/m,id:mp-849683} |
| RD_373250182190_000 | computation | Reference Data From Materials Project: {formula:Na2V3P2O13,spaceGroup:Pnaa,id:mp-565935} |
| RD_373253380150_000 | computation | Reference Data From Materials Project: {formula:Cu2As4S3Cl2,spaceGroup:P2_1/m,id:mp-560845} |
| RD_373258673637_000 | computation | Reference Data From Materials Project: {formula:CsFeSiO4,spaceGroup:Pc2_1n,id:mp-644325} |
| RD_373265913516_000 | computation | Reference Data From Materials Project: {formula:Na5AlO4,spaceGroup:Pcab,id:mp-13998} |
| RD_373266639572_000 | computation | Reference Data From Materials Project: {formula:MnTePd,spaceGroup:F-43m,id:mp-622980} |
| RD_373271955101_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_373280518764_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Pm-3m,id:mp-570891} |
| RD_373285353822_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_728914881463_000 and ClusterEnergyAndForces_6atom_Si__TE_728914881463_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_373287899211_000 | computation | Reference Data From Materials Project: {formula:NaSr2Tl,spaceGroup:Fm-3m,id:mp-865128} |
| RD_373297083702_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P4/mbm,id:mp-2910} |
| RD_373299738488_000 | computation | Reference Data From Materials Project: {formula:AlTeCl7,spaceGroup:P2_1/c,id:mp-573751} |
| RD_373309457440_000 | computation | LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_373327717939_000 | computation | Reference Data From Materials Project: {formula:BaVO3,spaceGroup:P-3m1,id:mp-19150} |
| RD_373357430160_000 | computation | Reference Data From Materials Project: {formula:GdYO2,spaceGroup:P6_3/mmc,id:mp-754480} |
| RD_373364207377_000 | computation | Reference Data From Materials Project: {formula:Li4V2Cr3Fe3O16,spaceGroup:Cm,id:mp-770523} |
| RD_373377969563_000 | computation | Reference Data From Materials Project: {formula:TlCr5S8,spaceGroup:C2/m,id:mp-541823} |
| RD_373387347670_000 | computation | Reference Data From Materials Project: {formula:LiIr,spaceGroup:P-6m2,id:mp-279} |
| RD_373401581989_000 | computation | Reference Data From Materials Project: {formula:SrSiN2,spaceGroup:P2_1/c,id:mp-4549} |
| RD_373408076244_000 | computation | Reference Data From Materials Project: {formula:K3Bi5(AsO4)6,spaceGroup:C2/c,id:mp-567022} |
| RD_373452752910_000 | computation | Reference Data From Materials Project: {formula:ZnP2,spaceGroup:P2_1/c,id:mp-680550} |
| RD_373455829051_000 | computation | Reference Data From Materials Project: {formula:TiFe2Ge,spaceGroup:Fm-3m,id:mp-866375} |
| RD_373471979195_000 | computation | Reference Data From Materials Project: {formula:Fe2Ge,spaceGroup:P6/mmm,id:mp-568258} |
| RD_373479156275_000 | computation | Reference Data From Materials Project: {formula:DySBr,spaceGroup:Pmmn,id:mp-28928} |
| RD_373482209784_000 | computation | PdY 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_373493204674_000 | computation | Reference Data From Materials Project: {formula:TcIrOs,spaceGroup:F-43m,id:mp-631320} |
| RD_373501536574_000 | computation | Reference Data From Materials Project: {formula:ErSeF,spaceGroup:Pmnb,id:mp-27123} |
| RD_373509127581_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-62m,id:mp-561310} |
| RD_373521513175_000 | computation | Reference Data From Materials Project: {formula:MnH6(OF)3,spaceGroup:P2_1/c,id:mp-743569} |
| RD_373523783520_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_373529948096_000 | computation | Reference Data From Materials Project: {formula:CsPrCdTe3,spaceGroup:Cmcm,id:mp-12494} |
| RD_373565845622_000 | computation | Reference Data From Materials Project: {formula:MgFe2O5,spaceGroup:Cmcm,id:mp-769899} |
| RD_373566301410_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2Sb2O7,spaceGroup:P-3m1,id:mp-557359} |
| RD_373567080086_000 | computation | Reference Data From Materials Project: {formula:Mn(CrS2)2,spaceGroup:Fd-3m,id:mp-15974} |
| RD_373604799927_000 | computation | Reference Data From Materials Project: {formula:CeN,spaceGroup:Fm-3m,id:mp-2493} |
| RD_373626146012_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764489} |
| RD_373671657007_000 | computation | Reference Data From Materials Project: {formula:Tm2NiAs2,spaceGroup:P6_3mc,id:mp-568266} |
| RD_373677877450_000 | computation | Reference Data From Materials Project: {formula:DyBi2BrO4,spaceGroup:P4/mmm,id:mp-552992} |
| RD_373688251954_000 | computation | Reference Data From Materials Project: {formula:InFeAs,spaceGroup:F-43m,id:mp-631472} |
| RD_373691583371_000 | computation | Reference Data From Materials Project: {formula:Li3Ta7O19,spaceGroup:P6_3/m,id:mp-772220} |
| RD_373716418598_000 | computation | Ca in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_373716448130_000 | computation | Reference Data From Materials Project: {formula:FeGeO3,spaceGroup:C2/c,id:mp-25522} |
| RD_373730829393_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-639741} |
| RD_373739682505_000 | computation | Reference Data From Materials Project: {formula:YAl3O6,spaceGroup:C2/c,id:mp-768572} |
| RD_373740691739_000 | computation | Reference Data From Materials Project: {formula:Sc2PdPt,spaceGroup:Fm-3m,id:mp-862363} |
| RD_373766668049_000 | computation | Reference Data From Materials Project: {formula:Sr14MnBi11,spaceGroup:I4_1/acd,id:mp-569111} |
| RD_373776044863_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:Fdd2,id:mp-767964} |
| RD_373781102417_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_444854350501_000 and ClusterEnergyAndForces_3atom_Si__TE_444854350501_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_373801823096_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn2O7,spaceGroup:Ccme,id:mp-18952} |
| RD_373815197528_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:P1,id:mp-764811} |
| RD_373852232379_000 | computation | Reference Data From Materials Project: {formula:NaIn3,spaceGroup:P6_3/mmc,id:mp-864754} |
| RD_373853086793_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:Fd-3m,id:mp-819} |
| RD_373855087036_000 | computation | Reference Data From Materials Project: {formula:YbSeClO3,spaceGroup:Pmnb,id:mp-672688} |
| RD_373855340977_000 | computation | Reference Data From Materials Project: {formula:Lu3Fe5O12,spaceGroup:Ia-3d,id:mp-565213} |
| RD_373864235946_000 | computation | Reference Data From Materials Project: {formula:SrMgF4,spaceGroup:Ccmm,id:mp-15316} |
| RD_373867294766_000 | computation | Reference Data From Materials Project: {formula:Sr2Ti6N2O11,spaceGroup:Cm,id:mp-776509} |
| RD_373882745755_000 | computation | N 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_373886618439_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-769484} |
| RD_373886816999_000 | computation | Reference Data From Materials Project: {formula:Nb2P2O9,spaceGroup:Cmce,id:mp-756631} |
| RD_373912475845_000 | computation | Reference Data From Materials Project: {formula:Mn12O17F7,spaceGroup:P1,id:mp-764185} |
| RD_373955048553_000 | computation | Reference Data From Materials Project: {formula:CsV3(TeO6)2,spaceGroup:P6_3,id:mp-541976} |
| RD_373971749714_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_373972464060_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_878081839474_000 and ClusterEnergyAndForces_5atom_Si__TE_878081839474_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_373977588218_000 | computation | Reference Data From Materials Project: {formula:Ba2HfO4,spaceGroup:I4/mmm,id:mp-754363} |
| RD_374010786520_000 | computation | Reference Data From Materials Project: {formula:La3(VN3)2,spaceGroup:I4/mmm,id:mp-31054} |
| RD_374019330220_000 | computation | Reference Data From Materials Project: {formula:Sb4H2SO10,spaceGroup:Pca2_1,id:mp-698480} |
| RD_374028017291_000 | computation | Reference Data From Materials Project: {formula:MnH8(NF3)2,spaceGroup:P6_3mc,id:mp-765326} |
| RD_374034824313_000 | computation | Reference Data From Materials Project: {formula:ZnH12N3Cl5,spaceGroup:Pnma,id:mp-723044} |
| RD_374036990505_000 | computation | Reference Data From Materials Project: {formula:B13N2,spaceGroup:R-3m,id:mp-534} |
| RD_374048848376_000 | computation | Reference Data From Materials Project: {formula:Cd(HN2)4,spaceGroup:P2_1/c,id:mp-604337} |
| RD_374088884851_000 | computation | Reference Data From Materials Project: {formula:Na2Ni2O3,spaceGroup:P2_1/c,id:mp-779951} |
| RD_374093540926_000 | computation | Reference Data From Materials Project: {formula:Mn3As(HO2)4,spaceGroup:Pnma,id:mp-868269} |
| RD_374132416276_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_374133878151_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764941} |
| RD_374184242266_000 | computation | Reference Data From Materials Project: {formula:Rb2In4O7,spaceGroup:P-31m,id:mp-27563} |
| RD_374197846869_000 | computation | Reference Data From Materials Project: {formula:YbNi2Sn,spaceGroup:Fm-3m,id:mp-570899} |
| RD_374213554371_000 | computation | Reference Data From Materials Project: {formula:SrCu2GeS4,spaceGroup:P3_221,id:mp-18685} |
| RD_374222913214_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2,id:mp-777778} |
| RD_374227850262_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmma,id:mp-639463} |
| RD_374229144108_000 | computation | Reference Data From Materials Project: {formula:NdInRh,spaceGroup:P-62m,id:mp-31330} |
| RD_374240731767_000 | computation | Reference Data From Materials Project: {formula:Dy6FeTe2,spaceGroup:P-62m,id:mp-10516} |
| RD_374263681831_000 | computation | Reference Data From Materials Project: {formula:Mg4P6SN12,spaceGroup:I-43m,id:mp-6137} |
| RD_374272458920_000 | computation | Reference Data From Materials Project: {formula:Na15SnGe8P,spaceGroup:Cmcm,id:mp-569991} |
| RD_374275380722_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:Fd-3m,id:mp-22587} |
| RD_374276006578_000 | computation | Reference Data From Materials Project: {formula:K2PtN3(ClO2)3,spaceGroup:P2_1/m,id:mp-558532} |
| RD_374298956743_000 | computation | LiSi in AFLOW crystal prototype A7B3_hP60_153_2a6c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_374314919922_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-779804} |
| RD_374352064678_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_374357381146_000 | computation | Reference Data From Materials Project: {formula:Na3Ce2C4O12F,spaceGroup:P6_3/mmc,id:mp-556236} |
| RD_374380578352_000 | computation | Reference Data From Materials Project: {formula:Li2CrP4O13,spaceGroup:P-1,id:mp-31739} |
| RD_374381443544_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:Pnam,id:mp-540149} |
| RD_374412371344_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Pm-3m,id:mp-12725} |
| RD_374447545688_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2/m,id:mp-777605} |
| RD_374455563419_000 | computation | Reference Data From Materials Project: {formula:ZrF4,spaceGroup:P4/mmm,id:mp-34260} |
| RD_374464362286_000 | computation | Reference Data From Materials Project: {formula:H2WO4,spaceGroup:Pcmn,id:mp-32543} |
| RD_374464909212_000 | computation | Reference Data From Materials Project: {formula:KAs4BrO6,spaceGroup:P6/mmm,id:mp-23083} |
| RD_374478258192_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:P-1,id:mp-761383} |
| RD_374483230031_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:P2_1,id:mp-616580} |
| RD_374487341691_000 | computation | Reference Data From Materials Project: {formula:Cu2Mo3Se4,spaceGroup:P-1,id:mp-571054} |
| RD_374502430533_000 | computation | Reference Data From Materials Project: {formula:TmNpRu2,spaceGroup:Fm-3m,id:mp-865949} |
| RD_374508033858_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Cm,id:mp-698748} |
| RD_374554437422_000 | computation | Reference Data From Materials Project: {formula:NbFe3Cu2(PO4)6,spaceGroup:R3,id:mp-776878} |
| RD_374563966353_000 | computation | Reference Data From Materials Project: {formula:P8W3O29,spaceGroup:P-3c1,id:mp-777230} |
| RD_374574833493_000 | computation | Reference Data From Materials Project: {formula:HfScRu2,spaceGroup:Fm-3m,id:mp-865030} |
| RD_374577982832_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:Cc,id:mp-849459} |
| RD_374581828986_000 | computation | Reference Data From Materials Project: {formula:Sr2RhO4,spaceGroup:I4_1/acd,id:mp-757102} |
| RD_374589005431_000 | computation | FeO in AFLOW crystal prototype A3B4_oC28_63_cf_acf (metal-oxide; Fe3O4, ICSD #263010). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_374591807099_000 | computation | Reference Data From Materials Project: {formula:Li6FeCl8,spaceGroup:Fm-3m,id:mp-28828} |
| RD_374605176007_000 | computation | Reference Data From Materials Project: {formula:Eu3RuO7,spaceGroup:Cmcm,id:mp-22365} |
| RD_374610456576_000 | computation | Reference Data From Materials Project: {formula:CrAsO4,spaceGroup:Pcmn,id:mp-19077} |
| RD_374633271421_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_766763798317_000 and ClusterEnergyAndForces_4atom_Si__TE_766763798317_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_374651712883_000 | computation | Reference Data From Materials Project: {formula:KTlF4,spaceGroup:P3_1,id:mp-27209} |
| RD_374664363245_000 | computation | Reference Data From Materials Project: {formula:Li5BO4,spaceGroup:Pbca,id:mp-768960} |
| RD_374670223243_000 | computation | Reference Data From Materials Project: {formula:H2C2S3N2(OF)6,spaceGroup:C2/c,id:mp-723065} |
| RD_374686582216_000 | computation | Reference Data From Materials Project: {formula:ZrNi5,spaceGroup:F-43m,id:mp-2439} |
| RD_374703803076_000 | computation | Reference Data From Materials Project: {formula:HfPRu,spaceGroup:P-62m,id:mp-15963} |
| RD_374705672432_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_374711505538_000 | computation | Reference Data From Materials Project: {formula:Ni21(SnP3)2,spaceGroup:Fm-3m,id:mp-568562} |
| RD_374716090858_000 | computation | Reference Data From Materials Project: {formula:Li7NbS6,spaceGroup:Pc,id:mp-768982} |
| RD_374721263848_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO5)2,spaceGroup:P1,id:mp-767559} |
| RD_374725983765_000 | computation | Reference Data From Materials Project: {formula:Er2P4O13,spaceGroup:C2/c,id:mp-773003} |
| RD_374732854477_000 | computation | Reference Data From Materials Project: {formula:CeGa3,spaceGroup:P6_3/mmc,id:mp-862696} |
| RD_374734884524_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:P2_1/c,id:mp-764826} |
| RD_374759161275_000 | computation | Reference Data From Materials Project: {formula:Ca4Y2Al7Cr2SiO24,spaceGroup:P1,id:mp-743704} |
| RD_374770683296_000 | computation | Reference Data From Materials Project: {formula:Na5V4(PO4)6,spaceGroup:Pc,id:mp-764294} |
| RD_374789285784_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P2_1/c,id:mp-769939} |
| RD_374797008387_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Pm-3m,id:mp-4551} |
| RD_374823184838_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-849355} |
| RD_374823573764_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_374884835174_000 | computation | Reference Data From Materials Project: {formula:K4Mg2H16S4O23,spaceGroup:P1,id:mp-686527} |
| RD_374887060467_000 | computation | Reference Data From Materials Project: {formula:KNaNdNbO5,spaceGroup:P4/nmm,id:mp-558212} |
| RD_374887294357_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2SnO6,spaceGroup:P-1,id:mp-762899} |
| RD_374902715357_000 | computation | Reference Data From Materials Project: {formula:Fe2SiS4,spaceGroup:Pcmn,id:mp-627591} |
| RD_374906332160_000 | computation | CuPt in AFLOW crystal prototype AB7_cF32_225_a_bd (Ca7Ge/CuPt3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_374929219158_000 | computation | Reference Data From Materials Project: {formula:BaP4(W2O7)8,spaceGroup:P-1,id:mp-578781} |
| RD_374935830878_000 | computation | Reference Data From Materials Project: {formula:Tl3AsSe3,spaceGroup:R3m,id:mp-7684} |
| RD_374940642651_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Cc2m,id:mp-762996} |
| RD_374956193943_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:P2_1/m,id:mp-6781} |
| RD_374957808731_000 | computation | Reference Data From Materials Project: {formula:LiCoGeO4,spaceGroup:Pc,id:mp-763507} |
| RD_374960496113_000 | computation | Reference Data From Materials Project: {formula:Rb2FeH2C5(N3O)2,spaceGroup:C2/c,id:mp-735584} |
| RD_374971310629_000 | computation | Reference Data From Materials Project: {formula:Cu2As2O7,spaceGroup:C2/c,id:mp-554298} |
| RD_374974020821_000 | computation | Reference Data From Materials Project: {formula:Li2NbCr3O8,spaceGroup:P4_332,id:mp-775164} |
| RD_374997252719_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2C4SO16,spaceGroup:Fd3,id:mp-780565} |
| RD_375039340118_000 | computation | Reference Data From Materials Project: {formula:V2Se9,spaceGroup:C2/c,id:mp-28256} |
| RD_375105514186_000 | computation | Reference Data From Materials Project: {formula:Zr2Ga,spaceGroup:I4/mcm,id:mp-569833} |
| RD_375113380250_000 | computation | Reference Data From Materials Project: {formula:Li17Pb4,spaceGroup:F-43m,id:mp-574275} |
| RD_375114865632_000 | computation | Reference Data From Materials Project: {formula:Na4Sn2C4SO16,spaceGroup:Fddd,id:mp-775782} |
| RD_375115236304_000 | computation | Reference Data From Materials Project: {formula:Zr7P4,spaceGroup:C2/m,id:mp-583740} |
| RD_375122722571_000 | computation | Reference Data From Materials Project: {formula:Sr2Fe2S2OF2,spaceGroup:I4/mmm,id:mp-561913} |
| RD_375126673639_000 | computation | Reference Data From Materials Project: {formula:U(CrSi)2,spaceGroup:I4/mmm,id:mp-5284} |
| RD_375143767151_000 | computation | Reference Data From Materials Project: {formula:YHg2,spaceGroup:P6/mmm,id:mp-30725} |
| RD_375152978167_000 | computation | Reference Data From Materials Project: {formula:CeSnIr,spaceGroup:P-62m,id:mp-20835} |
| RD_375154921433_000 | computation | Reference Data From Materials Project: {formula:Ca2Pb,spaceGroup:Pmnb,id:mp-30478} |
| RD_375159768774_000 | computation | Reference Data From Materials Project: {formula:Ta2CuO6,spaceGroup:Pmm2,id:mp-532289} |
| RD_375173468861_000 | computation | Reference Data From Materials Project: {formula:Y2Sn2O7,spaceGroup:Fd-3m,id:mp-3370} |
| RD_375191677454_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_375217491129_000 | computation | Reference Data From Materials Project: {formula:SnP,spaceGroup:Fm-3m,id:mp-475} |
| RD_375221771337_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3(CoO4)3,spaceGroup:P-1,id:mp-780162} |
| RD_375247355965_000 | computation | Reference Data From Materials Project: {formula:CsCrBr3,spaceGroup:P6_3mc,id:mp-27179} |
| RD_375277453372_000 | computation | Reference Data From Materials Project: {formula:DyPd,spaceGroup:Pm-3m,id:mp-2226} |
| RD_375314843403_000 | computation | Reference Data From Materials Project: {formula:Sr(CoP)2,spaceGroup:I4/mmm,id:mp-5671} |
| RD_375347441560_000 | computation | Reference Data From Materials Project: {formula:OsOF4,spaceGroup:P2_1/c,id:mp-561449} |
| RD_375386253465_000 | computation | Reference Data From Materials Project: {formula:TeAsF5,spaceGroup:C2/c,id:mp-27379} |
| RD_375386369667_000 | computation | Reference Data From Materials Project: {formula:BaAlSiH,spaceGroup:P3m1,id:mp-571093} |
| RD_375395476579_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_375397724985_000 | computation | Reference Data From Materials Project: {formula:ZrFe(PO4)3,spaceGroup:Pbn2_1,id:mp-769438} |
| RD_375414646101_000 | computation | Reference Data From Materials Project: {formula:Na2P2PbO7,spaceGroup:P-1,id:mp-555933} |
| RD_375434745680_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3V5O16,spaceGroup:P1,id:mp-764265} |
| RD_375439728031_000 | computation | Reference Data From Materials Project: {formula:Sn4Pt,spaceGroup:Ccce,id:mp-20662} |
| RD_375457642183_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:Pmnm,id:mp-543057} |
| RD_375458264225_000 | computation | Reference Data From Materials Project: {formula:Y2Co17,spaceGroup:P6_3/mmc,id:mp-570718} |
| RD_375463061723_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_375531244223_000 | computation | Reference Data From Materials Project: {formula:KPHNO2,spaceGroup:R-3,id:mp-23942} |
| RD_375534100576_000 | computation | Reference Data From Materials Project: {formula:FeSe,spaceGroup:Pm-3m,id:mp-20120} |
| RD_375536960129_000 | computation | Reference Data From Materials Project: {formula:NaVCdO4,spaceGroup:Ccmm,id:mp-19449} |
| RD_375558915378_000 | computation | Reference Data From Materials Project: {formula:NiSO4,spaceGroup:Ccmm,id:mp-18749} |
| RD_375590560840_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2P(CO4)4,spaceGroup:Fddd,id:mp-782649} |
| RD_375601811218_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:Cmmm,id:mp-675172} |
| RD_375646528474_000 | computation | Reference Data From Materials Project: {formula:ErNbO4,spaceGroup:C2/c,id:mp-5370} |
| RD_375670067266_000 | computation | Reference Data From Materials Project: {formula:Ce3(Si3Pd10)2,spaceGroup:Fm-3m,id:mp-662609} |
| RD_375679592135_000 | computation | Reference Data From Materials Project: {formula:Ba(AlGe)2,spaceGroup:Pmnb,id:mp-570482} |
| RD_375691631324_000 | computation | Reference Data From Materials Project: {formula:Sr20P12Cl(O16F)3,spaceGroup:P1,id:mp-720255} |
| RD_375695006925_000 | computation | Reference Data From Materials Project: {formula:YTl,spaceGroup:Pm-3m,id:mp-11575} |
| RD_375715695604_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_375729933430_000 | computation | Reference Data From Materials Project: {formula:LaCoGe,spaceGroup:P4/nmm,id:mp-20761} |
| RD_375747471469_000 | computation | Reference Data From Materials Project: {formula:Sn2Bi2O7,spaceGroup:Fd-3m,id:mp-23372} |
| RD_375759895585_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:P-1,id:mp-868565} |
| RD_375764115253_000 | computation | Reference Data From Materials Project: {formula:MnF4,spaceGroup:I4_1/a,id:mp-561659} |
| RD_375769942950_000 | computation | Reference Data From Materials Project: {formula:P3Pb5O12F,spaceGroup:P6_3/m,id:mp-21554} |
| RD_375770752723_000 | computation | PtTi in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_375774110718_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:Pbnm,id:mp-756458} |
| RD_375780758273_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3P3O12F,spaceGroup:P-43n,id:mp-762712} |
| RD_375781835572_000 | computation | Reference Data From Materials Project: {formula:Li2SbP(OF3)2,spaceGroup:P1,id:mp-776357} |
| RD_375782268809_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni3Te3O16,spaceGroup:Cm,id:mp-769866} |
| RD_375809206604_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fd-3m,id:mp-32} |
| RD_375809740933_000 | computation | Reference Data From Materials Project: {formula:PuGa4,spaceGroup:Imma,id:mp-510173} |
| RD_375823669366_000 | computation | Reference Data From Materials Project: {formula:BaSi2CuO6,spaceGroup:I4/mmm,id:mp-555332} |
| RD_375824326223_000 | computation | Reference Data From Materials Project: {formula:ZnFePb,spaceGroup:F-43m,id:mp-631270} |
| RD_375841384175_000 | computation | Reference Data From Materials Project: {formula:SmMgTl,spaceGroup:P-62m,id:mp-11987} |
| RD_375864070620_000 | computation | Reference Data From Materials Project: {formula:YB2,spaceGroup:P6/mmm,id:mp-1542} |
| RD_375902118145_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2(CO3)3,spaceGroup:I2_13,id:mp-558539} |
| RD_375909001761_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:C2,id:mp-778563} |
| RD_375918678860_000 | computation | Reference Data From Materials Project: {formula:LiLaHg2,spaceGroup:Fm-3m,id:mp-861624} |
| RD_375926853214_000 | computation | Reference Data From Materials Project: {formula:Rb2WO4,spaceGroup:C2/m,id:mp-18864} |
| RD_375932987157_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850235} |
| RD_375936603964_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:P2_1/c,id:mp-763614} |
| RD_375947278413_000 | computation | Reference Data From Materials Project: {formula:Cs4Sc6CCl13,spaceGroup:I4_1/amd,id:mp-568135} |
| RD_375955914201_000 | computation | Reference Data From Materials Project: {formula:Bi3Pt3O11,spaceGroup:Pn3,id:mp-560373} |
| RD_375987039062_000 | computation | Reference Data From Materials Project: {formula:Cs3AuO2,spaceGroup:P2_1/c,id:mp-572441} |
| RD_376029215202_000 | computation | Reference Data From Materials Project: {formula:Sr2TmReO6,spaceGroup:Fm-3m,id:mp-13940} |
| RD_376032511647_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si(PO6)2,spaceGroup:Pc,id:mp-770503} |
| RD_376034282229_000 | computation | Reference Data From Materials Project: {formula:U(FeSi)2,spaceGroup:I4/mmm,id:mp-20924} |
| RD_376044519281_000 | computation | Reference Data From Materials Project: {formula:BaNa6O4,spaceGroup:P4_2/nmc,id:mp-755322} |
| RD_376047449121_000 | computation | Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493} |
| RD_376052407981_000 | computation | Reference Data From Materials Project: {formula:Ba3GaP3,spaceGroup:Ccme,id:mp-541715} |
| RD_376061514490_000 | computation | Reference Data From Materials Project: {formula:Co2PHO5,spaceGroup:Pmnn,id:mp-541452} |
| RD_376090926633_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2HO8,spaceGroup:P-1,id:mp-775205} |
| RD_376092189429_000 | computation | Reference Data From Materials Project: {formula:FeCo2Si,spaceGroup:Fm-3m,id:mp-5436} |
| RD_376101004993_000 | computation | Reference Data From Materials Project: {formula:NbNi2Sn,spaceGroup:Fm-3m,id:mp-3504} |
| RD_376103358969_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_376106449937_000 | computation | Reference Data From Materials Project: {formula:Ba(GeRu)2,spaceGroup:Fddd,id:mp-30050} |
| RD_376116252050_000 | computation | Reference Data From Materials Project: {formula:Ca2Y2Si4H2CO16,spaceGroup:Pmnb,id:mp-720719} |
| RD_376122275293_000 | computation | Reference Data From Materials Project: {formula:MgPd3,spaceGroup:Pm-3m,id:mp-7753} |
| RD_376147314683_000 | computation | Reference Data From Materials Project: {formula:NaCr(SiO3)2,spaceGroup:C2/c,id:mp-19367} |
| RD_376150317369_000 | computation | Reference Data From Materials Project: {formula:K3Co2F7,spaceGroup:I4/mmm,id:mp-555480} |
| RD_376159727133_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(SnO8)2,spaceGroup:Cm,id:mp-775399} |
| RD_376162871944_000 | computation | Reference Data From Materials Project: {formula:Co3Pt,spaceGroup:P6_3/mmc,id:mp-865193} |
| RD_376178714676_000 | computation | Reference Data From Materials Project: {formula:PmHgRh2,spaceGroup:Fm-3m,id:mp-862913} |
| RD_376190907476_000 | computation | Reference Data From Materials Project: {formula:LiSi2NiO6,spaceGroup:C222,id:mp-765444} |
| RD_376205630731_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556448} |
| RD_376208752596_000 | computation | Reference Data From Materials Project: {formula:Ba(FeAs)2,spaceGroup:I4/mmm,id:mp-568961} |
| RD_376226492890_000 | computation | Reference Data From Materials Project: {formula:Tm2TiO5,spaceGroup:Cmcm,id:mp-754192} |
| RD_376227076127_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P2_1,id:mp-31746} |
| RD_376247056739_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Pm-3m,id:mp-2311} |
| RD_376268078928_000 | computation | Reference Data From Materials Project: {formula:Li3(CoO2)4,spaceGroup:R-3m,id:mp-763750} |
| RD_376293523815_000 | computation | Reference Data From Materials Project: {formula:GdRu2,spaceGroup:Fd-3m,id:mp-646926} |
| RD_376298890323_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Im-3m,id:mp-135} |
| RD_376333589400_000 | computation | Reference Data From Materials Project: {formula:YCuSn,spaceGroup:P6_3mc,id:mp-13202} |
| RD_376346581398_000 | computation | Reference Data From Materials Project: {formula:Sr(HO)2,spaceGroup:P2_1am,id:mp-625184} |
| RD_376352903275_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_376354796020_000 | computation | Reference Data From Materials Project: {formula:LaS,spaceGroup:Fm-3m,id:mp-2350} |
| RD_376362963564_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-149} |
| RD_376363766778_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571668} |
| RD_376383463953_000 | computation | Reference Data From Materials Project: {formula:Gd2SO2,spaceGroup:P-3m1,id:mp-4805} |
| RD_376394186878_000 | computation | Reference Data From Materials Project: {formula:Y(AlCl4)3,spaceGroup:P3_112,id:mp-570857} |
| RD_376410389603_000 | computation | CdTe 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_376415602493_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_376417118124_000 | computation | Reference Data From Materials Project: {formula:Ce5Sm2O13,spaceGroup:R3m,id:mp-753792} |
| RD_376432079690_000 | computation | Reference Data From Materials Project: {formula:Re(Te4Cl3)2,spaceGroup:C2/c,id:mp-624000} |
| RD_376463863386_000 | computation | Reference Data From Materials Project: {formula:Zr3Al2,spaceGroup:P4_2/mnm,id:mp-13470} |
| RD_376475254464_000 | computation | Reference Data From Materials Project: {formula:Eu2Y2O5,spaceGroup:P2/c,id:mp-771309} |
| RD_376488071331_000 | computation | Reference Data From Materials Project: {formula:Ho(SiNi)2,spaceGroup:I4/mmm,id:mp-2924} |
| RD_376495904987_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1cn,id:mp-764760} |
| RD_376502995916_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_376516477177_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pn2_1a,id:mp-766860} |
| RD_376521890665_000 | computation | Reference Data From Materials Project: {formula:MgSnPd2,spaceGroup:Fm-3m,id:mp-864883} |
| RD_376568322015_000 | computation | Reference Data From Materials Project: {formula:HgCl2,spaceGroup:Pcmn,id:mp-22855} |
| RD_376598161947_000 | computation | Reference Data From Materials Project: {formula:Ca2IrO4,spaceGroup:P-62m,id:mp-540806} |
| RD_376610668314_000 | computation | Reference Data From Materials Project: {formula:Li6TiNi7O16,spaceGroup:P1,id:mp-763686} |
| RD_376623344861_000 | computation | Reference Data From Materials Project: {formula:Sb3Pd8,spaceGroup:R3,id:mp-680057} |
| RD_376629752926_000 | computation | Reference Data From Materials Project: {formula:Na2Ni3(P2O7)2,spaceGroup:P2_1/c,id:mp-764097} |
| RD_376653273097_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)5,spaceGroup:Cc,id:mp-850882} |
| RD_376658598650_000 | computation | Reference Data From Materials Project: {formula:Fe2Se2O7,spaceGroup:Pccn,id:mp-561440} |
| RD_376662322962_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2FeO6,spaceGroup:Ccme,id:mp-775085} |
| RD_376681124910_000 | computation | Reference Data From Materials Project: {formula:Li9Fe3(WO4)7,spaceGroup:R3m,id:mp-773457} |
| RD_376703205971_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(FeO3)2,spaceGroup:P-1,id:mp-762835} |
| RD_376707170391_000 | computation | Reference Data From Materials Project: {formula:PH16C6S2NO4,spaceGroup:P2_1/c,id:mp-559674} |
| RD_376720464836_000 | computation | Reference Data From Materials Project: {formula:LaIn5Rh,spaceGroup:P4/mmm,id:mp-21479} |
| RD_376723291439_000 | computation | Reference Data From Materials Project: {formula:KNd(PO3)4,spaceGroup:P2_1,id:mp-6433} |
| RD_376744041827_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:Pm-3m,id:mp-1185} |
| RD_376754197610_000 | computation | Reference Data From Materials Project: {formula:Ga2BiS4,spaceGroup:P4/nnc,id:mp-556712} |
| RD_376754248160_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:R-3m,id:mp-18793} |
| RD_376793322484_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_376793491760_000 | computation | Reference Data From Materials Project: {formula:PrCoO3,spaceGroup:Pm-3m,id:mp-24852} |
| RD_376807461392_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767105} |
| RD_376834991312_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/c,id:mp-763025} |
| RD_376852407723_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)21,spaceGroup:P-1,id:mp-705827} |
| RD_376888995819_000 | computation | Reference Data From Materials Project: {formula:NaCeH2S2O9,spaceGroup:P3_2,id:mp-684828} |
| RD_376927369660_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:Pbcm,id:mp-32118} |
| RD_376929973332_000 | computation | Reference Data From Materials Project: {formula:Zn2CuAu,spaceGroup:Fm-3m,id:mp-3648} |
| RD_376938446528_000 | computation | Reference Data From Materials Project: {formula:CeMgZn2,spaceGroup:Fm-3m,id:mp-13254} |
| RD_376938840845_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_376954302004_000 | computation | Reference Data From Materials Project: {formula:Ba5Si8O21,spaceGroup:C2/c,id:mp-669333} |
| RD_376963750524_000 | computation | Reference Data From Materials Project: {formula:YbCsF3,spaceGroup:Pm-3m,id:mp-8398} |
| RD_376981804292_000 | computation | Reference Data From Materials Project: {formula:CaH4SO6,spaceGroup:C2/c,id:mp-23690} |
| RD_376982048133_000 | computation | Reference Data From Materials Project: {formula:SrCd2,spaceGroup:Imma,id:mp-677} |
| RD_376987306500_000 | computation | Reference Data From Materials Project: {formula:HC2,spaceGroup:P2_1/c,id:mp-603334} |
| RD_376998434920_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Fd-3m,id:mp-757233} |
| RD_377001215826_000 | computation | Reference Data From Materials Project: {formula:CsNb6I11,spaceGroup:P6_322,id:mp-570455} |
| RD_377001243285_000 | computation | Reference Data From Materials Project: {formula:HoAu3,spaceGroup:Pmnm,id:mp-30386} |
| RD_377003437619_000 | computation | Reference Data From Materials Project: {formula:AgAuO3,spaceGroup:Fd-3m,id:mp-776165} |
| RD_377027062175_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Imcm,id:mp-764820} |
| RD_377027887382_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:Fm-3m,id:mp-23} |
| RD_377045340674_000 | computation | Reference Data From Materials Project: {formula:Cs2Hg27,spaceGroup:Im3,id:mp-568335} |
| RD_377062498723_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-17279} |
| RD_377063406331_000 | computation | Reference Data From Materials Project: {formula:Ba(Ni5P3)2,spaceGroup:Cmce,id:mp-14765} |
| RD_377065839482_000 | computation | Reference Data From Materials Project: {formula:SrBe3O4,spaceGroup:P-62c,id:mp-27791} |
| RD_377083509999_000 | computation | Reference Data From Materials Project: {formula:Ta2H,spaceGroup:C222,id:mp-24082} |
| RD_377084667296_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGe)2,spaceGroup:P-3m1,id:mp-10581} |
| RD_377093740294_000 | computation | Reference Data From Materials Project: {formula:Li3Sn3(PO4)4,spaceGroup:P2_1,id:mp-758156} |
| RD_377123113907_000 | computation | Reference Data From Materials Project: {formula:Si6O13,spaceGroup:P6/mcc,id:mp-530027} |
| RD_377125099683_000 | computation | Reference Data From Materials Project: {formula:HoSi,spaceGroup:Cmcm,id:mp-12899} |
| RD_377155455900_000 | computation | Reference Data From Materials Project: {formula:Sr16Fe16O41,spaceGroup:P-1,id:mp-698682} |
| RD_377194160635_000 | computation | Reference Data From Materials Project: {formula:Cd85Pd27,spaceGroup:F2mm,id:mp-647220} |
| RD_377196940928_000 | computation | Reference Data From Materials Project: {formula:EuPt2,spaceGroup:Fd-3m,id:mp-22797} |
| RD_377200593265_000 | computation | Reference Data From Materials Project: {formula:Li9Cr12Co7O48,spaceGroup:P1,id:mp-773157} |
| RD_377205827664_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGe)2,spaceGroup:P-3m1,id:mp-20151} |
| RD_377220291402_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:Cc,id:mp-761193} |
| RD_377229260173_000 | computation | Reference Data From Materials Project: {formula:NdAgAu2,spaceGroup:Fm-3m,id:mp-864892} |
| RD_377240069462_000 | computation | Reference Data From Materials Project: {formula:KLi4AlO4,spaceGroup:P2_1/c,id:mp-557268} |
| RD_377261488804_000 | computation | Reference Data From Materials Project: {formula:TlGeS2,spaceGroup:Pmnb,id:mp-3075} |
| RD_377275734022_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-849479} |
| RD_377277501576_000 | computation | Reference Data From Materials Project: {formula:TiV3(PO4)6,spaceGroup:R3,id:mp-774418} |
| RD_377287138870_000 | computation | Reference Data From Materials Project: {formula:Ca3Nb4(O6F)2,spaceGroup:P4_332,id:mp-554801} |
| RD_377298713936_000 | computation | Reference Data From Materials Project: {formula:Li2CaPb,spaceGroup:Fm-3m,id:mp-865892} |
| RD_377298830274_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_377309085294_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_377312602734_000 | computation | Reference Data From Materials Project: {formula:Li3TaO4,spaceGroup:P2/c,id:mp-558294} |
| RD_377333037671_000 | computation | Reference Data From Materials Project: {formula:AcGa3,spaceGroup:P6_3/mmc,id:mp-867815} |
| RD_377335129982_000 | computation | Reference Data From Materials Project: {formula:HOF,spaceGroup:P2_12_12_1,id:mp-642810} |
| RD_377346093447_000 | computation | Reference Data From Materials Project: {formula:ScGaO3,spaceGroup:P6_3cm,id:mp-769079} |
| RD_377347511943_000 | computation | Reference Data From Materials Project: {formula:Sc2H10S3O17,spaceGroup:P-1,id:mp-656207} |
| RD_377359184231_000 | computation | Reference Data From Materials Project: {formula:CeP2(HO4)2,spaceGroup:P2_12_12_1,id:mp-722790} |
| RD_377372375867_000 | computation | Reference Data From Materials Project: {formula:Ca2NbInO6,spaceGroup:P2_1/c,id:mp-560645} |
| RD_377378373681_000 | computation | Reference Data From Materials Project: {formula:Rh7(PbO5)3,spaceGroup:P6_3/mcm,id:mp-555277} |
| RD_377380047133_000 | computation | Reference Data From Materials Project: {formula:LiLa14(Cu3O14)2,spaceGroup:P-1,id:mp-774931} |
| RD_377401839317_000 | computation | Reference Data From Materials Project: {formula:TbNa5(MoO4)4,spaceGroup:I4_1/a,id:mp-19469} |
| RD_377406837179_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-3c1,id:mp-6046} |
| RD_377448605463_000 | computation | Reference Data From Materials Project: {formula:Ho2Co17,spaceGroup:P6_3/mmc,id:mp-1023} |
| RD_377468680751_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-774323} |
| RD_377477714903_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo2O5,spaceGroup:C2/c,id:mp-770848} |
| RD_377479508823_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557009} |
| RD_377502336183_000 | computation | Reference Data From Materials Project: {formula:Ti2RePd,spaceGroup:Fm-3m,id:mp-865538} |
| RD_377543594874_000 | computation | Reference Data From Materials Project: {formula:Al2CoCl8,spaceGroup:C2/c,id:mp-540759} |
| RD_377566902293_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_377570949629_000 | computation | Reference Data From Materials Project: {formula:CaSmRh2,spaceGroup:Fm-3m,id:mp-866280} |
| RD_377573470736_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P-1,id:mp-540349} |
| RD_377627238732_000 | computation | Reference Data From Materials Project: {formula:LiCa10MgSb9,spaceGroup:P4_2/mnm,id:mp-569282} |
| RD_377636434092_000 | computation | Reference Data From Materials Project: {formula:Sc2H5,spaceGroup:Pmnm,id:mp-33112} |
| RD_377666412422_000 | computation | Reference Data From Materials Project: {formula:ScGaO3,spaceGroup:Pbnm,id:mp-754239} |
| RD_377672331716_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6/mmm,id:mp-715590} |
| RD_377695242336_000 | computation | Reference Data From Materials Project: {formula:HoSb,spaceGroup:Fm-3m,id:mp-2050} |
| RD_377713717570_000 | computation | Reference Data From Materials Project: {formula:BaHo2PdO5,spaceGroup:P4/mbm,id:mp-9785} |
| RD_377719071129_000 | computation | Reference Data From Materials Project: {formula:ZrBiRh,spaceGroup:F-43m,id:mp-961724} |
| RD_377756032322_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3(BiO3)4,spaceGroup:C2ce,id:mp-630234} |
| RD_377762185777_000 | computation | Reference Data From Materials Project: {formula:AcH2,spaceGroup:Fm-3m,id:mp-24147} |
| RD_377774442654_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:Pmnb,id:mp-672644} |
| RD_377776711288_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_377779385039_000 | computation | Reference Data From Materials Project: {formula:BaFe(Si2O5)2,spaceGroup:P4/ncc,id:mp-19165} |
| RD_377804444975_000 | computation | Reference Data From Materials Project: {formula:Y(PO3)3,spaceGroup:P1,id:mp-686038} |
| RD_377807353457_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Im-3m,id:mp-50} |
| RD_377820002421_000 | computation | Reference Data From Materials Project: {formula:TmZrOs2,spaceGroup:Fm-3m,id:mp-865275} |
| RD_377825621376_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P2_1,id:mp-32422} |
| RD_377838367072_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:R-3,id:mp-767190} |
| RD_377839678501_000 | computation | Reference Data From Materials Project: {formula:NaAgO,spaceGroup:I4/mmm,id:mp-6983} |
| RD_377845703260_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P-1,id:mp-781011} |
| RD_377846125421_000 | computation | Reference Data From Materials Project: {formula:W3Br8,spaceGroup:Ccme,id:mp-27765} |
| RD_377858102613_000 | computation | Reference Data From Materials Project: {formula:Ca3TiAl2Si3O13F2,spaceGroup:P-1,id:mp-43114} |
| RD_377876435477_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_377902469183_000 | computation | Reference Data From Materials Project: {formula:La2Mg(NiH4)2,spaceGroup:P2_1/c,id:mp-866666} |
| RD_377919329449_000 | computation | Reference Data From Materials Project: {formula:IrPbBr,spaceGroup:F-43m,id:mp-631478} |
| RD_377925596130_000 | computation | Reference Data From Materials Project: {formula:V3H5O8,spaceGroup:Cm,id:mp-626120} |
| RD_377925602684_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-850072} |
| RD_377943576853_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-541025} |
| RD_377962173858_000 | computation | Reference Data From Materials Project: {formula:Pd2Cl2O,spaceGroup:I4_1/amd,id:mp-28323} |
| RD_377967079152_000 | computation | Reference Data From Materials Project: {formula:LiFe5(P2O7)4,spaceGroup:P-1,id:mp-705376} |
| RD_377997871940_000 | computation | Reference Data From Materials Project: {formula:H6CSBrN3,spaceGroup:Pbca,id:mp-703380} |
| RD_378032171501_000 | computation | Reference Data From Materials Project: {formula:Zr3Hg,spaceGroup:Pm-3n,id:mp-1630} |
| RD_378064412195_000 | computation | Reference Data From Materials Project: {formula:Nd10S14O,spaceGroup:I4_1/acd,id:mp-560608} |
| RD_378066374756_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_378068301144_000 | computation | Reference Data From Materials Project: {formula:DyTiClO3,spaceGroup:C2/m,id:mp-556108} |
| RD_378084832166_000 | computation | Reference Data From Materials Project: {formula:LiAlNiO3,spaceGroup:P-1,id:mp-770087} |
| RD_378089861806_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3FeO8,spaceGroup:R-3m,id:mp-863856} |
| RD_378091861817_000 | computation | Reference Data From Materials Project: {formula:BaIn4Ir,spaceGroup:Pmcm,id:mp-639150} |
| RD_378099404005_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:Pm,id:mp-764684} |
| RD_378101577192_000 | computation | Reference Data From Materials Project: {formula:FePH6NO5,spaceGroup:Pmn2_1,id:mp-735529} |
| RD_378115396709_000 | computation | Reference Data From Materials Project: {formula:HS3N,spaceGroup:Pnma,id:mp-696216} |
| RD_378132838917_000 | computation | Reference Data From Materials Project: {formula:Na2CrF4,spaceGroup:P2_1/c,id:mp-558383} |
| RD_378135394874_000 | computation | Reference Data From Materials Project: {formula:Na7(WO3)12,spaceGroup:C2/m,id:mp-765101} |
| RD_378138083483_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P2_12_12_1,id:mp-764853} |
| RD_378139178978_000 | computation | Reference Data From Materials Project: {formula:Ba2NiWO6,spaceGroup:Fm-3m,id:mp-504723} |
| RD_378160170870_000 | computation | Reference Data From Materials Project: {formula:MnNb3O6,spaceGroup:Immm,id:mp-541994} |
| RD_378160228717_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im-3m,id:mp-647452} |
| RD_378186158246_000 | computation | Sn in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_378202258448_000 | computation | Reference Data From Materials Project: {formula:ScCoC2,spaceGroup:P4/nmm,id:mp-615314} |
| RD_378214996041_000 | computation | Reference Data From Materials Project: {formula:Zr2Bi2O7,spaceGroup:Fd-3m,id:mp-756175} |
| RD_378216081517_000 | computation | Reference Data From Materials Project: {formula:As3W2,spaceGroup:C2/m,id:mp-11696} |
| RD_378220020410_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571607} |
| RD_378225945402_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Cu3(WO8)2,spaceGroup:Cm,id:mp-763112} |
| RD_378228768834_000 | computation | Reference Data From Materials Project: {formula:MgCu4Sn,spaceGroup:F-43m,id:mp-3676} |
| RD_378238536005_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P6_3mc,id:mp-781777} |
| RD_378255704938_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10IO10,spaceGroup:P-1,id:mp-683652} |
| RD_378292736641_000 | computation | Reference Data From Materials Project: {formula:NiP4O11,spaceGroup:P2_1/c,id:mp-505227} |
| RD_378298222693_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_378300560603_000 | computation | Reference Data From Materials Project: {formula:Mn3V2(SiO4)3,spaceGroup:Ia-3d,id:mp-19549} |
| RD_378319417193_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1/c,id:mp-557488} |
| RD_378363003953_000 | computation | Reference Data From Materials Project: {formula:Th7Fe3,spaceGroup:P6_3mc,id:mp-18014} |
| RD_378376641362_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:C2/c,id:mp-764276} |
| RD_378381802876_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_310416606864_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_310416606864_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_378391150671_000 | computation | Reference Data From Materials Project: {formula:Li3MnO3,spaceGroup:P321,id:mp-770556} |
| RD_378396507678_000 | computation | Reference Data From Materials Project: {formula:YbSbPd,spaceGroup:Pmnb,id:mp-20540} |
| RD_378407225074_000 | computation | HW in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_378412237870_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:Fm-3m,id:mp-2114} |
| RD_378440862043_000 | computation | Reference Data From Materials Project: {formula:Ni8Ge2B3,spaceGroup:Pmnm,id:mp-22703} |
| RD_378459985427_000 | computation | Reference Data From Materials Project: {formula:LaMgAg2,spaceGroup:Fm-3m,id:mp-867914} |
| RD_378465356833_000 | computation | Reference Data From Materials Project: {formula:WO2F,spaceGroup:P-1,id:mp-767155} |
| RD_378465868955_000 | computation | Reference Data From Materials Project: {formula:Sc7BCl12,spaceGroup:R-3,id:mp-505489} |
| RD_378473830380_000 | computation | Reference Data From Materials Project: {formula:BaYCl5,spaceGroup:P2_1/c,id:mp-768965} |
| RD_378509522241_000 | computation | Reference Data From Materials Project: {formula:U(Cr3P2)2,spaceGroup:P-6m2,id:mp-29005} |
| RD_378512487097_000 | computation | Reference Data From Materials Project: {formula:Cs3MoC6(SN2)3,spaceGroup:P-6m2,id:mp-677061} |
| RD_378526101057_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Mn2C4SO16,spaceGroup:Fddd,id:mp-765654} |
| RD_378539074941_000 | computation | Reference Data From Materials Project: {formula:MgPd3,spaceGroup:Pm-3m,id:mp-7753} |
| RD_378555186154_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:P1,id:mp-775689} |
| RD_378573345323_000 | computation | Reference Data From Materials Project: {formula:PmCdAg2,spaceGroup:Fm-3m,id:mp-862889} |
| RD_378575108882_000 | computation | Reference Data From Materials Project: {formula:HoCl2,spaceGroup:P4_2/mnm,id:mp-864641} |
| RD_378585239071_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-639741} |
| RD_378607139417_000 | computation | Reference Data From Materials Project: {formula:AlSiH9C3Cl2O,spaceGroup:P2_1/c,id:mp-24308} |
| RD_378608989268_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:Cc,id:mp-541532} |
| RD_378622654203_000 | computation | Reference Data From Materials Project: {formula:Ni(H2N)2,spaceGroup:Pm3,id:mp-28686} |
| RD_378626749190_000 | computation | Reference Data From Materials Project: {formula:CsNpCuS3,spaceGroup:Cmcm,id:mp-862802} |
| RD_378628406639_000 | computation | Reference Data From Materials Project: {formula:ZnCuAs,spaceGroup:Pc2_1n,id:mp-676828} |
| RD_378629745189_000 | computation | Reference Data From Materials Project: {formula:Lu2RuPt,spaceGroup:Fm-3m,id:mp-865599} |
| RD_378642956034_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu(ClO)2,spaceGroup:I4/mmm,id:mp-23143} |
| RD_378649653935_000 | computation | W in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_378650171688_000 | computation | Reference Data From Materials Project: {formula:KLiSi2O5,spaceGroup:P2_1,id:mp-558102} |
| RD_378670829154_000 | computation | Reference Data From Materials Project: {formula:U2PN2,spaceGroup:P-3m1,id:mp-5381} |
| RD_378696904557_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P2_12_12_1,id:mp-505077} |
| RD_378700817362_000 | computation | Reference Data From Materials Project: {formula:DyMgTl2,spaceGroup:Fm-3m,id:mp-866007} |
| RD_378719032966_000 | computation | Reference Data From Materials Project: {formula:YNiBi,spaceGroup:F-43m,id:mp-30460} |
| RD_378722105705_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_378723688622_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)3,spaceGroup:P1,id:mp-763537} |
| RD_378737629426_000 | computation | Reference Data From Materials Project: {formula:KAs,spaceGroup:P2_12_12_1,id:mp-713} |
| RD_378752357360_000 | computation | Reference Data From Materials Project: {formula:FeCu2(CN)6,spaceGroup:F-43m,id:mp-22413} |
| RD_378756034758_000 | computation | Reference Data From Materials Project: {formula:Na3MnBSO7,spaceGroup:P2_1/m,id:mp-773188} |
| RD_378763083573_000 | computation | Reference Data From Materials Project: {formula:VF3,spaceGroup:R-3c,id:mp-559931} |
| RD_378769757999_000 | computation | Reference Data From Materials Project: {formula:Th2Al2C3,spaceGroup:Pmnn,id:mp-569564} |
| RD_378772778869_000 | computation | Reference Data From Materials Project: {formula:Ca2MgSi2O7,spaceGroup:P-42_1m,id:mp-6094} |
| RD_378827635760_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850172} |
| RD_378835913793_000 | computation | Reference Data From Materials Project: {formula:Fe3PWC15BrO15,spaceGroup:P2_1/c,id:mp-704755} |
| RD_378836436719_000 | computation | Reference Data From Materials Project: {formula:U(OF)2,spaceGroup:C2/m,id:mp-634809} |
| RD_378846656704_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_378848157791_000 | computation | Reference Data From Materials Project: {formula:BeCrO4,spaceGroup:P2_1/c,id:mp-772665} |
| RD_378850468754_000 | computation | Ca in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_378860682951_000 | computation | Reference Data From Materials Project: {formula:Hg3Te2IBr,spaceGroup:C2,id:mp-571177} |
| RD_378875554938_000 | computation | Reference Data From Materials Project: {formula:SrBe13,spaceGroup:Fm-3c,id:mp-2080} |
| RD_378884751488_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:Pm-3m,id:mp-10015} |
| RD_378889170940_000 | computation | Reference Data From Materials Project: {formula:CaSmMnSnO6,spaceGroup:Pc,id:mp-698702} |
| RD_378904334989_000 | computation | Reference Data From Materials Project: {formula:Ta2N,spaceGroup:P-3m1,id:mp-10196} |
| RD_378939956070_000 | computation | Zr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_378942280410_000 | computation | NO in AFLOW crystal prototype AB2_mP12_14_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_378958788380_000 | computation | Reference Data From Materials Project: {formula:Te16Rh11,spaceGroup:P-1,id:mp-684869} |
| RD_378970335895_000 | computation | Reference Data From Materials Project: {formula:CuHIO4,spaceGroup:Pnma,id:mp-697072} |
| RD_378971384524_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_378972998684_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:P1,id:mp-703260} |
| RD_378991594078_000 | computation | PtTi in AFLOW crystal prototype A5B3_oI32_72_afj_bj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_378996224937_000 | computation | Reference Data From Materials Project: {formula:ZrSi2,spaceGroup:Cmcm,id:mp-1515} |
| RD_379002198837_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_121,id:mp-7000} |
| RD_379003320346_000 | computation | Reference Data From Materials Project: {formula:Lu4Ge6Ru7,spaceGroup:Im-3m,id:mp-505680} |
| RD_379047648253_000 | computation | Reference Data From Materials Project: {formula:NdFe5,spaceGroup:P6/mmm,id:mp-11382} |
| RD_379053922652_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Fd-3m,id:mp-117} |
| RD_379055014746_000 | computation | Reference Data From Materials Project: {formula:RbNd2I5,spaceGroup:P2_1/c,id:mp-570360} |
| RD_379072778365_000 | computation | Reference Data From Materials Project: {formula:AsSClOF8,spaceGroup:P2_1/c,id:mp-41092} |
| RD_379076461178_000 | computation | Reference Data From Materials Project: {formula:NaVP2O7,spaceGroup:P2_1,id:mp-764141} |
| RD_379096461855_000 | computation | Reference Data From Materials Project: {formula:KAu(CN)2,spaceGroup:R-3,id:mp-672348} |
| RD_379129775349_000 | computation | Reference Data From Materials Project: {formula:DyNi2,spaceGroup:Fd-3m,id:mp-421} |
| RD_379153617532_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-778883} |
| RD_379155620284_000 | computation | Reference Data From Materials Project: {formula:Ta2PdS6,spaceGroup:C2/m,id:mp-8435} |
| RD_379156251809_000 | computation | Reference Data From Materials Project: {formula:HfIr3,spaceGroup:Pm-3m,id:mp-2126} |
| RD_379159080303_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Cm,id:mp-764010} |
| RD_379188028113_000 | computation | Reference Data From Materials Project: {formula:Ba11(OsO6)4,spaceGroup:I4_1/a,id:mp-559484} |
| RD_379203766266_000 | computation | Reference Data From Materials Project: {formula:RbLi2Mn2(BO3)3,spaceGroup:P2/c,id:mp-770725} |
| RD_379228821750_000 | computation | Reference Data From Materials Project: {formula:Ba2CrO4,spaceGroup:P2_1nb,id:mp-566511} |
| RD_379240764070_000 | computation | Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P31c,id:mp-555416} |
| RD_379243442388_000 | computation | Reference Data From Materials Project: {formula:AlH12(ClO2)3,spaceGroup:R-3c,id:mp-23743} |
| RD_379250172939_000 | computation | Reference Data From Materials Project: {formula:K3VCO8,spaceGroup:Cm,id:mp-566999} |
| RD_379256171376_000 | computation | Reference Data From Materials Project: {formula:Ba5V5O14,spaceGroup:P-3m1,id:mp-19088} |
| RD_379293914697_000 | computation | Reference Data From Materials Project: {formula:Rb5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-566445} |
| RD_379298630696_000 | computation | Reference Data From Materials Project: {formula:Eu(ZnSi)2,spaceGroup:I4/mmm,id:mp-22133} |
| RD_379309112719_000 | computation | Reference Data From Materials Project: {formula:Sc3Co2Si3,spaceGroup:Cmcm,id:mp-9901} |
| RD_379315401458_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-849347} |
| RD_379315653026_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_379322847295_000 | computation | Reference Data From Materials Project: {formula:Ba(MgAs)2,spaceGroup:P-3m1,id:mp-8280} |
| RD_379326711973_000 | computation | Reference Data From Materials Project: {formula:Co3(SnS)2,spaceGroup:R-3m,id:mp-19807} |
| RD_379349767539_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_379362307761_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn3,spaceGroup:Cmce,id:mp-637255} |
| RD_379377209124_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P2_1,id:mp-764113} |
| RD_379377220881_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2V5O12,spaceGroup:C2,id:mp-775049} |
| RD_379377592526_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |
| RD_379384192909_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:Fm-3m,id:mp-10765} |
| RD_379392257664_000 | computation | Reference Data From Materials Project: {formula:Pm2CdSi,spaceGroup:Fm-3m,id:mp-863654} |
| RD_379396846308_000 | computation | Reference Data From Materials Project: {formula:Ba14Na17CaN6,spaceGroup:P-1,id:mp-542834} |
| RD_379397051545_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cmcm,id:mp-781065} |
| RD_379402643427_000 | computation | Reference Data From Materials Project: {formula:Ti2Ga3,spaceGroup:P4/m,id:mp-30673} |
| RD_379423473621_000 | computation | Reference Data From Materials Project: {formula:Ru4C14O13,spaceGroup:P-1,id:mp-653243} |
| RD_379434917442_000 | computation | AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing 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_379435986543_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_379475228366_000 | computation | Reference Data From Materials Project: {formula:RbYTe2,spaceGroup:P6_3/mmc,id:mp-16764} |
| RD_379502426029_000 | computation | Reference Data From Materials Project: {formula:Eu3RbF10,spaceGroup:Fm-3m,id:mp-504520} |
| RD_379508854144_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:C2/c,id:mp-759227} |
| RD_379516535868_000 | computation | Reference Data From Materials Project: {formula:CuS2,spaceGroup:Pmnn,id:mp-849086} |
| RD_379521108958_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:Pmnb,id:mp-23199} |
| RD_379542745354_000 | computation | Reference Data From Materials Project: {formula:K5CeCo2(NO2)12,spaceGroup:Pn3,id:mp-704908} |
| RD_379566071385_000 | computation | Reference Data From Materials Project: {formula:YbAs,spaceGroup:Fm-3m,id:mp-600} |
| RD_379567179974_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7(PO4)6,spaceGroup:P1,id:mp-850145} |
| RD_379567485262_000 | computation | Reference Data From Materials Project: {formula:Na2Zr(CuS2)2,spaceGroup:C2/m,id:mp-556536} |
| RD_379580354087_000 | computation | Reference Data From Materials Project: {formula:Na3B5S9,spaceGroup:I4_1/acd,id:mp-29000} |
| RD_379583588389_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO16,spaceGroup:I-43m,id:mp-14161} |
| RD_379598749825_000 | computation | Reference Data From Materials Project: {formula:Li6Ti8Ni(PO5)8,spaceGroup:P-1,id:mp-743638} |
| RD_379598985474_000 | computation | Reference Data From Materials Project: {formula:Be22Re,spaceGroup:Fd-3m,id:mp-569364} |
| RD_379624210225_000 | computation | Reference Data From Materials Project: {formula:Tb3CuSnSe7,spaceGroup:P6_3,id:mp-18126} |
| RD_379644594119_000 | computation | Reference Data From Materials Project: {formula:Mn3NbNi2(PO4)6,spaceGroup:R3,id:mp-778276} |
| RD_379664877126_000 | computation | Reference Data From Materials Project: {formula:Ba14Pd3Ir8O33,spaceGroup:P321,id:mp-680547} |
| RD_379681294753_000 | computation | Reference Data From Materials Project: {formula:TiF2,spaceGroup:Fm-3m,id:mp-282} |
| RD_379687254698_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_379699413669_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P3_1,id:mp-571195} |
| RD_379732785602_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4C,spaceGroup:Fd-3m,id:mp-21536} |
| RD_379741300018_000 | computation | Reference Data From Materials Project: {formula:TiMn2,spaceGroup:P6_3/mmc,id:mp-1949} |
| RD_379750070787_000 | computation | Reference Data From Materials Project: {formula:BaMgO2,spaceGroup:P3_121,id:mp-756018} |
| RD_379756317470_000 | computation | Reference Data From Materials Project: {formula:CuMo3Cl7,spaceGroup:Pn3,id:mp-568397} |
| RD_379760555637_000 | computation | Reference Data From Materials Project: {formula:Sn7Ru3,spaceGroup:Im-3m,id:mp-22344} |
| RD_379766255483_000 | computation | Reference Data From Materials Project: {formula:K2Pd(NO2)4,spaceGroup:P2_1/c,id:mp-14131} |
| RD_379766346522_000 | computation | Reference Data From Materials Project: {formula:CeZnSbO,spaceGroup:P4/nmm,id:mp-22620} |
| RD_379790291069_000 | computation | Reference Data From Materials Project: {formula:Yb4Mg3H14,spaceGroup:P-62m,id:mp-643108} |
| RD_379791783094_000 | computation | Reference Data From Materials Project: {formula:RbDyO2,spaceGroup:R-3m,id:mp-7476} |
| RD_379810618104_000 | computation | Reference Data From Materials Project: {formula:Ca21(Mn2Sb9)2,spaceGroup:C2/m,id:mp-581681} |
| RD_379825108070_000 | computation | Reference Data From Materials Project: {formula:Li4Cu2C4SO16,spaceGroup:Fddd,id:mp-776330} |
| RD_379828155259_000 | computation | Reference Data From Materials Project: {formula:LiAuC2,spaceGroup:P-6m2,id:mp-29868} |
| RD_379852133653_000 | computation | Reference Data From Materials Project: {formula:Sb(IF3)2,spaceGroup:P-1,id:mp-28431} |
| RD_379866166635_000 | computation | Reference Data From Materials Project: {formula:NdInCu,spaceGroup:P-62m,id:mp-22696} |
| RD_379872441518_000 | computation | Reference Data From Materials Project: {formula:DyMg3,spaceGroup:Fm-3m,id:mp-1546} |
| RD_379885000357_000 | computation | Reference Data From Materials Project: {formula:Sr(AuO2)2,spaceGroup:I4_1/a,id:mp-9298} |
| RD_379887197743_000 | computation | Reference Data From Materials Project: {formula:MnGaPt,spaceGroup:F-43m,id:mp-20269} |
| RD_379889904199_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3WO8,spaceGroup:P6_3mc,id:mp-775271} |
| RD_379896214980_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:R3,id:mp-26513} |
| RD_379913190130_000 | computation | Reference Data From Materials Project: {formula:Ba2In2S5,spaceGroup:Pcab,id:mp-22841} |
| RD_379936982215_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:P-3m1,id:mp-13061} |
| RD_379958804849_000 | computation | Reference Data From Materials Project: {formula:CaH12(ClO3)2,spaceGroup:P321,id:mp-23914} |
| RD_379972517667_000 | computation | Reference Data From Materials Project: {formula:HoMn2,spaceGroup:Fd-3m,id:mp-2769} |
| RD_379979924879_000 | computation | Reference Data From Materials Project: {formula:K2ZnTe2,spaceGroup:Imcb,id:mp-12535} |
| RD_379988863268_000 | computation | Reference Data From Materials Project: {formula:MgH18C4SN8O9,spaceGroup:P2_1/c,id:mp-707938} |
| RD_379998205224_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pc,id:mp-31594} |
| RD_379999300265_000 | computation | Reference Data From Materials Project: {formula:WN,spaceGroup:Fm-3m,id:mp-569228} |
| RD_380005332355_000 | computation | Reference Data From Materials Project: {formula:Re2AuSe,spaceGroup:F-43m,id:mp-631573} |
| RD_380017147752_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:C2,id:mp-782718} |
| RD_380018896669_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr3O8,spaceGroup:P4_332,id:mp-868821} |
| RD_380047531965_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_380059576598_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-777077} |
| RD_380062936005_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cmcm,id:mp-853210} |
| RD_380064062182_000 | computation | Reference Data From Materials Project: {formula:TlRe6Se8Cl3,spaceGroup:P-1,id:mp-23635} |
| RD_380079258856_000 | computation | Reference Data From Materials Project: {formula:Cr3(OF)2,spaceGroup:P2_1/c,id:mp-765115} |
| RD_380114811797_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn4Cr2O18,spaceGroup:Pb2_1m,id:mp-768100} |
| RD_380116432160_000 | computation | Reference Data From Materials Project: {formula:Te(CF4)2,spaceGroup:C2/c,id:mp-554085} |
| RD_380121283637_000 | computation | Reference Data From Materials Project: {formula:YZn3,spaceGroup:Pmnb,id:mp-30884} |
| RD_380122711129_000 | computation | Reference Data From Materials Project: {formula:La2P4O13,spaceGroup:P2_1/c,id:mp-780361} |
| RD_380126054957_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2ClO8,spaceGroup:Pbnm,id:mp-23622} |
| RD_380126495859_000 | computation | Reference Data From Materials Project: {formula:Cs2Re2Se5,spaceGroup:R-3c,id:mp-651741} |
| RD_380129349731_000 | computation | Reference Data From Materials Project: {formula:Sm4Sn3,spaceGroup:I-43d,id:mp-571474} |
| RD_380129858377_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Kr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-567365) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_380154951131_000 | computation | Reference Data From Materials Project: {formula:Li6MnCrP2(CO7)2,spaceGroup:Pm,id:mp-767287} |
| RD_380156883127_000 | computation | Reference Data From Materials Project: {formula:PaAs2,spaceGroup:P4/nmm,id:mp-11106} |
| RD_380164072828_000 | computation | OTi 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_380187430900_000 | computation | Reference Data From Materials Project: {formula:K9Mg3Nb5(PO5)8,spaceGroup:P1,id:mp-735580} |
| RD_380197634846_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:Pmmm,id:mp-849098} |
| RD_380201519177_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_537161214526_000 and ClusterEnergyAndForces_6atom_Si__TE_537161214526_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_380207261811_000 | computation | Reference Data From Materials Project: {formula:YbBiPd,spaceGroup:F-43m,id:mp-30466} |
| RD_380219221350_000 | computation | Reference Data From Materials Project: {formula:CrH17N4Cl2O3,spaceGroup:P-1,id:mp-25500} |
| RD_380227116380_000 | computation | Reference Data From Materials Project: {formula:Cr4Si2Br2O7,spaceGroup:Pc,id:mp-566007} |
| RD_380273595743_000 | computation | Reference Data From Materials Project: {formula:Li4VCo3O8,spaceGroup:P1,id:mp-766824} |
| RD_380277239677_000 | computation | Reference Data From Materials Project: {formula:CsC8,spaceGroup:P6/mmm,id:mp-28861} |
| RD_380290745664_000 | computation | Reference Data From Materials Project: {formula:LiBi3(P3O10)2,spaceGroup:C222_1,id:mp-759329} |
| RD_380314099448_000 | computation | Reference Data From Materials Project: {formula:CsTmS2,spaceGroup:R-3m,id:mp-9089} |
| RD_380320065717_000 | computation | Reference Data From Materials Project: {formula:Hg6BiAs4Cl7,spaceGroup:Pa3,id:mp-570652} |
| RD_380338960363_000 | computation | Reference Data From Materials Project: {formula:NbBi2Mo,spaceGroup:F-43m,id:mp-631441} |
| RD_380344694542_000 | computation | Reference Data From Materials Project: {formula:V2Cd(PO5)2,spaceGroup:F2dd,id:mp-565358} |
| RD_380374421728_000 | computation | Reference Data From Materials Project: {formula:ErTaOs2,spaceGroup:Fm-3m,id:mp-866299} |
| RD_380378939406_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-3405} |
| RD_380388131044_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr8O19,spaceGroup:Pmm2,id:mp-676556} |
| RD_380403998559_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CoO4)2,spaceGroup:P-1,id:mp-778583} |
| RD_380430616833_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:I2mm,id:mp-763353} |
| RD_380431154715_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_422,id:mp-759334} |
| RD_380433479103_000 | computation | Reference Data From Materials Project: {formula:RbFeF4,spaceGroup:P4/mmm,id:mp-556646} |
| RD_380434440162_000 | computation | CV 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_380438926050_000 | computation | Reference Data From Materials Project: {formula:SiCuH8(O2F3)2,spaceGroup:P2_1/c,id:mp-703531} |
| RD_380453008023_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co3(WO8)2,spaceGroup:Cm,id:mp-849422} |
| RD_380456535449_000 | computation | Reference Data From Materials Project: {formula:Fe35SiO48,spaceGroup:Cm,id:mp-762943} |
| RD_380459154099_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_380467379290_000 | computation | Reference Data From Materials Project: {formula:GaTe,spaceGroup:P6_3/mmc,id:mp-10009} |
| RD_380470432013_000 | computation | Reference Data From Materials Project: {formula:Rb(OsO3)2,spaceGroup:Fd-3m,id:mp-5050} |
| RD_380479384258_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3WO8,spaceGroup:P6_3mc,id:mp-772370} |
| RD_380484435048_000 | computation | Reference Data From Materials Project: {formula:Ti3NbV2(PO4)6,spaceGroup:R3,id:mp-775658} |
| RD_380491472188_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:Cc,id:mp-767800} |
| RD_380503961376_000 | computation | Reference Data From Materials Project: {formula:Mg8BPt4,spaceGroup:Fd-3m,id:mp-568681} |
| RD_380514317289_000 | computation | Reference Data From Materials Project: {formula:NaPrAu2,spaceGroup:Fm-3m,id:mp-865118} |
| RD_380528206619_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:Pcmn,id:mp-776816} |
| RD_380559045977_000 | computation | Reference Data From Materials Project: {formula:LuInCu2,spaceGroup:Fm-3m,id:mp-4972} |
| RD_380576339430_000 | computation | Reference Data From Materials Project: {formula:Pr4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-699390} |
| RD_380576838345_000 | computation | Reference Data From Materials Project: {formula:U,spaceGroup:P4_2nm,id:mp-43} |
| RD_380592605517_000 | computation | Reference Data From Materials Project: {formula:VBiO4,spaceGroup:I4_1/amd,id:mp-613172} |
| RD_380598423909_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-765175} |
| RD_380603211956_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:P6_3/mmc,id:mp-604321} |
| RD_380626719043_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:C2/c,id:mp-31964} |
| RD_380635324786_000 | computation | Reference Data From Materials Project: {formula:Ba2La2Fe2Cu2O11,spaceGroup:P4mm,id:mp-706229} |
| RD_380648498642_000 | computation | Reference Data From Materials Project: {formula:NaY(IO3)4,spaceGroup:Cc,id:mp-581868} |
| RD_380650139659_000 | computation | Reference Data From Materials Project: {formula:CoHRu3(CO)13,spaceGroup:P2_1/c,id:mp-735485} |
| RD_380654948457_000 | computation | Reference Data From Materials Project: {formula:Li6Bi2B4SO16,spaceGroup:Fd3,id:mp-779482} |
| RD_380664812722_000 | computation | Reference Data From Materials Project: {formula:Li6CrCo3(PO4)6,spaceGroup:P1,id:mp-767818} |
| RD_380669874931_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_380670442048_000 | computation | Reference Data From Materials Project: {formula:Y2Ti2O7,spaceGroup:C2/m,id:mp-685370} |
| RD_380685601473_000 | computation | Reference Data From Materials Project: {formula:KTiCl3,spaceGroup:P6_3,id:mp-568270} |
| RD_380692647609_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3OF6,spaceGroup:P1,id:mp-849572} |
| RD_380778061745_000 | computation | Reference Data From Materials Project: {formula:NaCrF6,spaceGroup:Pmcn,id:mp-646192} |
| RD_380792472361_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Si3O10,spaceGroup:C2/c,id:mp-761598} |
| RD_380798535696_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_380804973477_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:C2,id:mp-763921} |
| RD_380821250302_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-851043} |
| RD_380836515738_000 | computation | Reference Data From Materials Project: {formula:CsTaCo(OF2)2,spaceGroup:C2,id:mp-705413} |
| RD_380878983335_000 | computation | Reference Data From Materials Project: {formula:Mg2AgRh,spaceGroup:Fm-3m,id:mp-864933} |
| RD_380881818176_000 | computation | Reference Data From Materials Project: {formula:Pr(GeRh)2,spaceGroup:I4/mmm,id:mp-2896} |
| RD_380920931141_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_380950532053_000 | computation | Reference Data From Materials Project: {formula:Gd2(WO4)3,spaceGroup:Pba2,id:mp-778912} |
| RD_380951657031_000 | computation | Reference Data From Materials Project: {formula:In11(SbO8)3,spaceGroup:P1,id:mp-674374} |
| RD_380953748325_000 | computation | Reference Data From Materials Project: {formula:Li2CaGe,spaceGroup:Fm-3m,id:mp-865986} |
| RD_380963966670_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-764058} |
| RD_381004229648_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P2_1/c,id:mp-27773} |
| RD_381014135788_000 | computation | Reference Data From Materials Project: {formula:KH4F5,spaceGroup:I4_1/a,id:mp-632812} |
| RD_381015624820_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-772673} |
| RD_381034971271_000 | computation | Reference Data From Materials Project: {formula:Li3MnO4,spaceGroup:I-43m,id:mp-764778} |
| RD_381039412372_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_381043163527_000 | computation | Reference Data From Materials Project: {formula:Li3TiFe3O8,spaceGroup:P6_3mc,id:mp-764006} |
| RD_381054922255_000 | computation | Reference Data From Materials Project: {formula:CaSmHg2,spaceGroup:Fm-3m,id:mp-866014} |
| RD_381056745852_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-767629} |
| RD_381070274687_000 | computation | Reference Data From Materials Project: {formula:TeOsCl2,spaceGroup:F-43m,id:mp-631398} |
| RD_381071717992_000 | computation | Reference Data From Materials Project: {formula:NdGe2,spaceGroup:I4_1/amd,id:mp-2129} |
| RD_381082703403_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775614} |
| RD_381090559023_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ccmm,id:mp-683919} |
| RD_381131470398_000 | computation | Reference Data From Materials Project: {formula:Mg3Si2H4O9,spaceGroup:P6_3cm,id:mp-24097} |
| RD_381140307576_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_381141699844_000 | computation | Reference Data From Materials Project: {formula:Li2CrCl4,spaceGroup:C2/c,id:mp-29582} |
| RD_381170819690_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_476345637568_000 and ClusterEnergyAndForces_3atom_Si__TE_476345637568_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_381179994994_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_381180008312_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_221,id:mp-567313} |
| RD_381203072125_000 | computation | Reference Data From Materials Project: {formula:PtF4,spaceGroup:F2dd,id:mp-8943} |
| RD_381218965788_000 | computation | Reference Data From Materials Project: {formula:Li2V3TeO8,spaceGroup:P1,id:mp-775432} |
| RD_381283505152_000 | computation | Reference Data From Materials Project: {formula:H12PtN6(ClO3)2,spaceGroup:P-1,id:mp-722864} |
| RD_381296805335_000 | computation | Reference Data From Materials Project: {formula:PNClF,spaceGroup:Cmc2_1,id:mp-554472} |
| RD_381321838863_000 | computation | Reference Data From Materials Project: {formula:Mn3GeIr,spaceGroup:P2_13,id:mp-22492} |
| RD_381352193176_000 | computation | Reference Data From Materials Project: {formula:TiMnH12(OF)6,spaceGroup:R-3,id:mp-867077} |
| RD_381380305347_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780831} |
| RD_381385751713_000 | computation | Reference Data From Materials Project: {formula:EuSnAu2,spaceGroup:Fm-3m,id:mp-867138} |
| RD_381394995578_000 | computation | Reference Data From Materials Project: {formula:Li2NiSnO4,spaceGroup:Imma,id:mp-763044} |
| RD_381399819286_000 | computation | Reference Data From Materials Project: {formula:Mn5Co(PO4)6,spaceGroup:R3,id:mp-772281} |
| RD_381400106194_000 | computation | Reference Data From Materials Project: {formula:NaLiZnP2O7,spaceGroup:C222_1,id:mp-676483} |
| RD_381401111669_000 | computation | Reference Data From Materials Project: {formula:Na8TiAs4,spaceGroup:Fd-3m,id:mp-9071} |
| RD_381417317701_000 | computation | Reference Data From Materials Project: {formula:TmRh,spaceGroup:Pm-3m,id:mp-11564} |
| RD_381431119077_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-867351} |
| RD_381435442265_000 | computation | Reference Data From Materials Project: {formula:Fe2PH2CO7,spaceGroup:P2_1/c,id:mp-542770} |
| RD_381453315686_000 | computation | Reference Data From Materials Project: {formula:K2S5,spaceGroup:P2_12_12_1,id:mp-672372} |
| RD_381482393297_000 | computation | Reference Data From Materials Project: {formula:U2InPd2,spaceGroup:P4/mbm,id:mp-646426} |
| RD_381501702795_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:Pb2_1m,id:mp-780549} |
| RD_381544205642_000 | computation | Reference Data From Materials Project: {formula:MnSiTc2,spaceGroup:Fm-3m,id:mp-864970} |
| RD_381570444280_000 | computation | Reference Data From Materials Project: {formula:KHfCuS3,spaceGroup:Cmcm,id:mp-9855} |
| RD_381577882161_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_432205369431_000 and ClusterEnergyAndForces_3atom_Si__TE_432205369431_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_381619740832_000 | computation | Reference Data From Materials Project: {formula:NaVSiCO7,spaceGroup:P2_1,id:mp-772399} |
| RD_381631382526_000 | computation | Reference Data From Materials Project: {formula:TePb,spaceGroup:Pmcn,id:mp-685022} |
| RD_381646036905_000 | computation | Reference Data From Materials Project: {formula:Re2C3I4O3,spaceGroup:C2/c,id:mp-621943} |
| RD_381659296869_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-768082} |
| RD_381664936159_000 | computation | Reference Data From Materials Project: {formula:Ag3TeIO4,spaceGroup:P2_1/c,id:mp-684006} |
| RD_381679379025_000 | computation | Reference Data From Materials Project: {formula:B3H60C16(NO)12,spaceGroup:P-43m,id:mp-677715} |
| RD_381680252996_000 | computation | Reference Data From Materials Project: {formula:Ho5Rh3,spaceGroup:P6_3/mcm,id:mp-30734} |
| RD_381703023043_000 | computation | Reference Data From Materials Project: {formula:Yb2BaO4,spaceGroup:I4_1/amd,id:mp-754383} |
| RD_381716765312_000 | computation | Reference Data From Materials Project: {formula:LiCoOF2,spaceGroup:C2/c,id:mp-780044} |
| RD_381736717642_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-850017} |
| RD_381737101276_000 | computation | Reference Data From Materials Project: {formula:Cr2B(PO4)3,spaceGroup:P6_3/m,id:mp-565340} |
| RD_381764009783_000 | computation | Reference Data From Materials Project: {formula:BaYMn2O6,spaceGroup:C2/m,id:mp-565380} |
| RD_381766314826_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3GaP4,spaceGroup:P6_3mc,id:mp-10096} |
| RD_381773628563_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Fm-3m,id:mp-8632} |
| RD_381775049384_000 | computation | Reference Data From Materials Project: {formula:Mn6Ni16P7,spaceGroup:Fm-3m,id:mp-22372} |
| RD_381794780921_000 | computation | Reference Data From Materials Project: {formula:AsS4N4F5,spaceGroup:P2_1/c,id:mp-558254} |
| RD_381817588489_000 | computation | Reference Data From Materials Project: {formula:Cr3Si,spaceGroup:Pm-3n,id:mp-729} |
| RD_381818079696_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_381826247054_000 | computation | Reference Data From Materials Project: {formula:GeI2,spaceGroup:P-6m2,id:mp-567677} |
| RD_381829924937_000 | computation | Reference Data From Materials Project: {formula:Ca(BO2)2,spaceGroup:Pa3,id:mp-13827} |
| RD_381833484575_000 | computation | Reference Data From Materials Project: {formula:CaAsH5O6,spaceGroup:Cc,id:mp-24120} |
| RD_381834305065_000 | computation | Reference Data From Materials Project: {formula:Nb15MoO40F,spaceGroup:C2,id:mp-565517} |
| RD_381834733634_000 | computation | Reference Data From Materials Project: {formula:NaNd3Ti3MnO12,spaceGroup:P2_1,id:mp-694881} |
| RD_381859081732_000 | computation | Reference Data From Materials Project: {formula:K2MnSe2,spaceGroup:Imcb,id:mp-8716} |
| RD_381863461647_000 | computation | Reference Data From Materials Project: {formula:AlSn,spaceGroup:P-6m2,id:mp-7760} |
| RD_381869566111_000 | computation | OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_381898929947_000 | computation | Reference Data From Materials Project: {formula:Li3FeB8O15,spaceGroup:P2_1/c,id:mp-777245} |
| RD_381903988817_000 | computation | Reference Data From Materials Project: {formula:BiF5,spaceGroup:I4/m,id:mp-27743} |
| RD_381947510193_000 | computation | Reference Data From Materials Project: {formula:Na2Mo(H2O3)2,spaceGroup:Pbca,id:mp-603592} |
| RD_381951748280_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_b_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_381981386577_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_382051760719_000 | computation | Reference Data From Materials Project: {formula:Rb5Tl3O,spaceGroup:Ccmm,id:mp-556433} |
| RD_382057996534_000 | computation | Reference Data From Materials Project: {formula:NaP(HO2)2,spaceGroup:P2_1/c,id:mp-24109} |
| RD_382060983977_000 | computation | Reference Data From Materials Project: {formula:TiZn(BiO3)2,spaceGroup:P4mm,id:mp-550998} |
| RD_382079452270_000 | computation | Reference Data From Materials Project: {formula:MoPNCl6O,spaceGroup:P2_1/c,id:mp-649091} |
| RD_382080533783_000 | computation | Reference Data From Materials Project: {formula:CaHf4O9,spaceGroup:C2/c,id:mp-558164} |
| RD_382093278437_000 | computation | Reference Data From Materials Project: {formula:ScC,spaceGroup:Fm-3m,id:mp-10020} |
| RD_382099643558_000 | computation | Reference Data From Materials Project: {formula:Ho4C7,spaceGroup:P2_1/c,id:mp-1154} |
| RD_382123005163_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_382136863069_000 | computation | Reference Data From Materials Project: {formula:ScTlO2,spaceGroup:R-3m,id:mp-755219} |
| RD_382183825397_000 | computation | Reference Data From Materials Project: {formula:HoTaRu2,spaceGroup:Fm-3m,id:mp-866116} |
| RD_382213744297_000 | computation | Reference Data From Materials Project: {formula:Na2Si2Se5,spaceGroup:Cmcm,id:mp-18562} |
| RD_382215390151_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Pbca,id:mp-625087} |
| RD_382260342458_000 | computation | Reference Data From Materials Project: {formula:SrPt3O4,spaceGroup:Pm-3n,id:mp-756374} |
| RD_382261828006_000 | computation | Reference Data From Materials Project: {formula:LiH6BrO7,spaceGroup:P6_3mc,id:mp-23985} |
| RD_382285951778_000 | computation | Reference Data From Materials Project: {formula:NiHg4,spaceGroup:Im-3m,id:mp-570835} |
| RD_382301385552_000 | computation | Reference Data From Materials Project: {formula:Ni3Sb,spaceGroup:Fm-3m,id:mp-10260} |
| RD_382329550118_000 | computation | P in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_382333316268_000 | computation | Reference Data From Materials Project: {formula:Zn(NO3)2,spaceGroup:Pa3,id:mp-772617} |
| RD_382338850999_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pna2_1,id:mp-772898} |
| RD_382350002418_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Im-3m,id:mp-571211} |
| RD_382350804013_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-764129} |
| RD_382382114374_000 | computation | Reference Data From Materials Project: {formula:Ge23Mo13,spaceGroup:P-4n2,id:mp-569901} |
| RD_382382886043_000 | computation | Reference Data From Materials Project: {formula:Na2ZrSe3,spaceGroup:C2/m,id:mp-7219} |
| RD_382415902122_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO3)5,spaceGroup:Pc,id:mp-763586} |
| RD_382427393031_000 | computation | Reference Data From Materials Project: {formula:Na2TeO4,spaceGroup:P2_1/c,id:mp-560613} |
| RD_382428682854_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:Pnma,id:mp-762782} |
| RD_382465561537_000 | computation | Reference Data From Materials Project: {formula:ScTl(MoO4)2,spaceGroup:P-3m1,id:mp-19450} |
| RD_382467526052_000 | computation | Reference Data From Materials Project: {formula:CsFe2P5O16,spaceGroup:Pc,id:mp-19476} |
| RD_382467725519_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_382474691126_000 | computation | Reference Data From Materials Project: {formula:Li10Cr3Fe3(NiO8)2,spaceGroup:Cm,id:mp-775215} |
| RD_382485425399_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6_3/mcm,id:mp-32777} |
| RD_382497268946_000 | computation | Reference Data From Materials Project: {formula:CuH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-504531} |
| RD_382513175400_000 | computation | Reference Data From Materials Project: {formula:Nd5Mo3O16,spaceGroup:Pn-3n,id:mp-579666} |
| RD_382516941653_000 | computation | Reference Data From Materials Project: {formula:Li5Nb3OF18,spaceGroup:I4cm,id:mp-769316} |
| RD_382517509921_000 | computation | Reference Data From Materials Project: {formula:Pr21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-582883} |
| RD_382523318091_000 | computation | Reference Data From Materials Project: {formula:K4P4(H2O5)3,spaceGroup:C2/c,id:mp-721958} |
| RD_382574413161_000 | computation | Reference Data From Materials Project: {formula:Th7Ru3,spaceGroup:P6_3mc,id:mp-573601} |
| RD_382577426764_000 | computation | Reference Data From Materials Project: {formula:Zn(AgO2)2,spaceGroup:Fddd,id:mp-754444} |
| RD_382596064139_000 | computation | Reference Data From Materials Project: {formula:Rb(SnSe2)2,spaceGroup:P2_1/c,id:mp-505750} |
| RD_382609194591_000 | computation | Reference Data From Materials Project: {formula:AlS2(NCl2)2,spaceGroup:P2_1/c,id:mp-557272} |
| RD_382612479678_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_382616468897_000 | computation | Reference Data From Materials Project: {formula:Mg4Sb2O9,spaceGroup:P-1,id:mp-676305} |
| RD_382647778404_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:C2,id:mp-762516} |
| RD_382658334164_000 | computation | Reference Data From Materials Project: {formula:Re(CO)5,spaceGroup:C2/c,id:mp-540820} |
| RD_382680971107_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Si, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10649) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_382682134845_000 | computation | Reference Data From Materials Project: {formula:CuAs4S3Cl,spaceGroup:Pmca,id:mp-558199} |
| RD_382683141682_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:P2_1/c,id:mp-849461} |
| RD_382698043073_000 | computation | Reference Data From Materials Project: {formula:VPO4,spaceGroup:Cmcm,id:mp-18835} |
| RD_382699040573_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Sn5O16,spaceGroup:Cm,id:mp-773182} |
| RD_382724717120_000 | computation | Reference Data From Materials Project: {formula:NdMn2,spaceGroup:P6_3/mmc,id:mp-569334} |
| RD_382739052180_000 | computation | Reference Data From Materials Project: {formula:Sr7LaCu4(BiO3)8,spaceGroup:P1,id:mp-686833} |
| RD_382762695274_000 | computation | Reference Data From Materials Project: {formula:LiAlPO4F,spaceGroup:P-1,id:mp-41795} |
| RD_382778022527_000 | computation | Reference Data From Materials Project: {formula:YbSb,spaceGroup:Fm-3m,id:mp-1916} |
| RD_382782488905_000 | computation | Reference Data From Materials Project: {formula:Mn2Si(P2O7)2,spaceGroup:C2/c,id:mp-25023} |
| RD_382814856675_000 | computation | Reference Data From Materials Project: {formula:TlV3(SeO6)2,spaceGroup:P6_3,id:mp-645272} |
| RD_382833058787_000 | computation | Reference Data From Materials Project: {formula:Li5CrO5,spaceGroup:C2,id:mp-770603} |
| RD_382854260514_000 | computation | Reference Data From Materials Project: {formula:ThSnPt,spaceGroup:F-43m,id:mp-19886} |
| RD_382856240566_000 | computation | Reference Data From Materials Project: {formula:Ba3Si4,spaceGroup:P4_2/mnm,id:mp-1619} |
| RD_382876663842_000 | computation | Ce in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_382885246515_000 | computation | Reference Data From Materials Project: {formula:LiThAu2,spaceGroup:Fm-3m,id:mp-865940} |
| RD_382895576289_000 | computation | Reference Data From Materials Project: {formula:Fe2NiO4,spaceGroup:Fd-3m,id:mp-24941} |
| RD_382897887787_000 | computation | Reference Data From Materials Project: {formula:Na2CN2,spaceGroup:C2/m,id:mp-541989} |
| RD_382899933429_000 | computation | Reference Data From Materials Project: {formula:V3Sb(PO4)6,spaceGroup:R3,id:mp-772013} |
| RD_382903655020_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3Sb3O16,spaceGroup:Cm,id:mp-767243} |
| RD_382932261764_000 | computation | CoFe in AFLOW crystal prototype A3B13_tP16_123_abc_defr. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_382940287130_000 | computation | Reference Data From Materials Project: {formula:BaYFe4O7,spaceGroup:F-43m,id:mp-566408} |
| RD_382955246704_000 | computation | Reference Data From Materials Project: {formula:Mn4P7O24,spaceGroup:P-1,id:mp-540414} |
| RD_382958966884_000 | computation | Reference Data From Materials Project: {formula:Na9Cr2(H9O7)3,spaceGroup:P-1,id:mp-863862} |
| RD_382973654541_000 | computation | Reference Data From Materials Project: {formula:NaGaO2,spaceGroup:P2_1nb,id:mp-3338} |
| RD_382975275824_000 | computation | Reference Data From Materials Project: {formula:TmPt3,spaceGroup:Pm-3m,id:mp-2351} |
| RD_382975419753_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:Pc,id:mp-766903} |
| RD_382980651212_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:R-3m,id:mp-33461} |
| RD_382986200927_000 | computation | Reference Data From Materials Project: {formula:Er3CuGeS7,spaceGroup:P6_3,id:mp-555081} |
| RD_382987111907_000 | computation | Reference Data From Materials Project: {formula:CdPd(CN)6,spaceGroup:Fm-3m,id:mp-606650} |
| RD_382987785926_000 | computation | Reference Data From Materials Project: {formula:Co(TePd)2,spaceGroup:Imcb,id:mp-12465} |
| RD_383010953403_000 | computation | Reference Data From Materials Project: {formula:NdAg,spaceGroup:Pm-3m,id:mp-1236} |
| RD_383016751158_000 | computation | MgNd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_383049495389_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_383078443794_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:Pm,id:mp-763949} |
| RD_383078445195_000 | computation | Reference Data From Materials Project: {formula:MnCr2O4,spaceGroup:Fd-3m,id:mp-541022} |
| RD_383082526581_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2S3,spaceGroup:C2/c,id:mp-849803} |
| RD_383092851959_000 | computation | Reference Data From Materials Project: {formula:HoC2,spaceGroup:I4/mmm,id:mp-1423} |
| RD_383124876740_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-554267} |
| RD_383134406410_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5O12,spaceGroup:C2/c,id:mp-685194} |
| RD_383154013482_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:Fd-3m,id:mp-16720} |
| RD_383158815937_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2,id:mp-765509} |
| RD_383161864355_000 | computation | Reference Data From Materials Project: {formula:MgSnIr2,spaceGroup:Fm-3m,id:mp-864906} |
| RD_383184312867_000 | computation | Reference Data From Materials Project: {formula:Mg8V5O16,spaceGroup:P1,id:mp-767145} |
| RD_383212875193_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:P3,id:mp-558572} |
| RD_383214276703_000 | computation | Reference Data From Materials Project: {formula:La2Be2O5,spaceGroup:C2/c,id:mp-28072} |
| RD_383222508182_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/c,id:mp-540173} |
| RD_383223338385_000 | computation | Reference Data From Materials Project: {formula:CS2NClO2,spaceGroup:P2_1ca,id:mp-23150} |
| RD_383237527177_000 | computation | Reference Data From Materials Project: {formula:Ba23U8O48,spaceGroup:Fm-3m,id:mp-530905} |
| RD_383248878826_000 | computation | Reference Data From Materials Project: {formula:VSO4F3,spaceGroup:Pnab,id:mp-768093} |
| RD_383252520842_000 | computation | Reference Data From Materials Project: {formula:PrBiAu2,spaceGroup:Fm-3m,id:mp-862761} |
| RD_383255625376_000 | computation | Reference Data From Materials Project: {formula:LiSm2Os,spaceGroup:Fm-3m,id:mp-866150} |
| RD_383273804333_000 | computation | Reference Data From Materials Project: {formula:SmHgPd,spaceGroup:P-62m,id:mp-567912} |
| RD_383280994975_000 | computation | Reference Data From Materials Project: {formula:Li4Nb5V3O16,spaceGroup:Cm,id:mp-770888} |
| RD_383281977093_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_718412445260_000 and ClusterEnergyAndForces_4atom_Si__TE_718412445260_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_383283682949_000 | computation | Reference Data From Materials Project: {formula:Li4MnCo3(PO4)4,spaceGroup:Pm,id:mp-767249} |
| RD_383284209221_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:P1,id:mp-769803} |
| RD_383294645669_000 | computation | Reference Data From Materials Project: {formula:Tl3PbBr5,spaceGroup:P2_12_12_1,id:mp-27451} |
| RD_383301397187_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_383310636357_000 | computation | Reference Data From Materials Project: {formula:Sc2AgRu,spaceGroup:Fm-3m,id:mp-862473} |
| RD_383314035806_000 | computation | Reference Data From Materials Project: {formula:TaAlFe2,spaceGroup:Fm-3m,id:mp-867249} |
| RD_383328549519_000 | computation | Reference Data From Materials Project: {formula:VN,spaceGroup:Fm-3m,id:mp-925} |
| RD_383338511039_000 | computation | Reference Data From Materials Project: {formula:Sc2GaOs,spaceGroup:Fm-3m,id:mp-862300} |
| RD_383383386795_000 | computation | Reference Data From Materials Project: {formula:CdSeO3,spaceGroup:Pbnm,id:mp-9186} |
| RD_383391611257_000 | computation | Reference Data From Materials Project: {formula:Na3V5O23,spaceGroup:P-1,id:mp-863288} |
| RD_383422966812_000 | computation | Reference Data From Materials Project: {formula:DyB6,spaceGroup:Pm-3m,id:mp-568319} |
| RD_383449302210_000 | computation | Reference Data From Materials Project: {formula:CsAlO2,spaceGroup:Fd-3m,id:mp-14069} |
| RD_383451340855_000 | computation | Reference Data From Materials Project: {formula:AsHPbO4,spaceGroup:P2/c,id:mp-504751} |
| RD_383463961621_000 | computation | Reference Data From Materials Project: {formula:Cs(SbSe2)2,spaceGroup:P-1,id:mp-3312} |
| RD_383481645496_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2(O2F)3,spaceGroup:P6_3/mmc,id:mp-619752} |
| RD_383483268203_000 | computation | Reference Data From Materials Project: {formula:Ni(TeO3)4,spaceGroup:P1,id:mp-771470} |
| RD_383494741713_000 | computation | Reference Data From Materials Project: {formula:LaSiNO2,spaceGroup:P6_3/mcm,id:mp-18559} |
| RD_383499902007_000 | computation | Reference Data From Materials Project: {formula:Sc5(NiTe)2,spaceGroup:Pmcn,id:mp-29769} |
| RD_383510259515_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(WO8)2,spaceGroup:Cm,id:mp-775452} |
| RD_383513953714_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_364962991962_000 and ClusterEnergyAndForces_3atom_Si__TE_364962991962_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_383542565637_000 | computation | Reference Data From Materials Project: {formula:ScRh3,spaceGroup:Pm-3m,id:mp-635} |
| RD_383550496755_000 | computation | Reference Data From Materials Project: {formula:K4(CoO2)7,spaceGroup:P6_3/m,id:mp-640719} |
| RD_383551725857_000 | computation | Reference Data From Materials Project: {formula:OsOF5,spaceGroup:Pcmn,id:mp-504576} |
| RD_383553005177_000 | computation | Reference Data From Materials Project: {formula:Ba19Na29Li13,spaceGroup:F-43m,id:mp-569025} |
| RD_383573606322_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_828585500282_000 and ClusterEnergyAndForces_7atom_Si__TE_828585500282_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_383578208210_000 | computation | Reference Data From Materials Project: {formula:K2Si4O9,spaceGroup:P6_3/m,id:mp-8380} |
| RD_383592003774_000 | computation | Reference Data From Materials Project: {formula:CsV(MoO4)2,spaceGroup:P-3m1,id:mp-619820} |
| RD_383595113433_000 | computation | Reference Data From Materials Project: {formula:Si6Bi9O26,spaceGroup:P3,id:mp-766877} |
| RD_383631196809_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O6F,spaceGroup:Fd-3m,id:mp-14560} |
| RD_383648858814_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:C222_1,id:mp-634812} |
| RD_383670465619_000 | computation | Reference Data From Materials Project: {formula:Tl2HgGeTe4,spaceGroup:I-42m,id:mp-569246} |
| RD_383680718080_000 | computation | Reference Data From Materials Project: {formula:UNiH14O9F4,spaceGroup:P2_1/c,id:mp-604518} |
| RD_383690063102_000 | computation | Reference Data From Materials Project: {formula:LiCd2Pt,spaceGroup:Fm-3m,id:mp-867206} |
| RD_383696672134_000 | computation | Reference Data From Materials Project: {formula:Yb(AlGe)2,spaceGroup:P-3m1,id:mp-4041} |
| RD_383697220435_000 | computation | Reference Data From Materials Project: {formula:La9Mn10O30,spaceGroup:P1,id:mp-762380} |
| RD_383702863452_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3C,spaceGroup:Fd-3m,id:mp-703492} |
| RD_383713983102_000 | computation | Reference Data From Materials Project: {formula:KScF4,spaceGroup:C2/m,id:mp-28778} |
| RD_383731599719_000 | computation | Reference Data From Materials Project: {formula:V4GaS8,spaceGroup:F-43m,id:mp-4474} |
| RD_383732428137_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_383780858333_000 | computation | Reference Data From Materials Project: {formula:SnP2O7,spaceGroup:P2_1/c,id:mp-766434} |
| RD_383787938356_000 | computation | NbNi in AFLOW crystal prototype A7B6_hR13_166_a3c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_383792437297_000 | computation | Reference Data From Materials Project: {formula:MgZrAu2,spaceGroup:Fm-3m,id:mp-864920} |
| RD_383797770646_000 | computation | Reference Data From Materials Project: {formula:W25O73,spaceGroup:P2/c,id:mp-649605} |
| RD_383804256159_000 | computation | Reference Data From Materials Project: {formula:TmH2,spaceGroup:Fm-3m,id:mp-24727} |
| RD_383830276551_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti2O7,spaceGroup:Fd-3m,id:mp-4602} |
| RD_383838576071_000 | computation | Reference Data From Materials Project: {formula:Ce2WC2,spaceGroup:P4_2/mnm,id:mp-567492} |
| RD_383845950706_000 | computation | Reference Data From Materials Project: {formula:InCuPt2,spaceGroup:P4/mmm,id:mp-639659} |
| RD_383852951787_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764186} |
| RD_383859116876_000 | computation | Tb 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} |