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_992609676782_000 | computation | Reference Data From Materials Project: {formula:NiP4O11,spaceGroup:P2_1/c,id:mp-763269} |
| RD_992610100079_000 | computation | Reference Data From Materials Project: {formula:Er2P4O13,spaceGroup:P2_1/c,id:mp-772959} |
| RD_992612064765_000 | computation | Reference Data From Materials Project: {formula:MnAl,spaceGroup:Pm-3m,id:mp-12067} |
| RD_992680513356_000 | computation | Reference Data From Materials Project: {formula:TiOs,spaceGroup:Pm-3m,id:mp-291} |
| RD_992683590889_000 | computation | CdSe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_992688309869_000 | computation | Reference Data From Materials Project: {formula:Tb2In,spaceGroup:P6_3/mmc,id:mp-20608} |
| RD_992744966205_000 | computation | Reference Data From Materials Project: {formula:Ta(TeBr3)2,spaceGroup:P-1,id:mp-29427} |
| RD_992772797715_000 | computation | Reference Data From Materials Project: {formula:GdMgCd2,spaceGroup:Fm-3m,id:mp-865590} |
| RD_992776675566_000 | computation | Reference Data From Materials Project: {formula:Na3Nb6O11,spaceGroup:P-3m1,id:mp-779654} |
| RD_992778388579_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/c,id:mp-31702} |
| RD_992790091997_000 | computation | Reference Data From Materials Project: {formula:Ti6Fe8O21,spaceGroup:P-1,id:mp-769418} |
| RD_992827776501_000 | computation | Reference Data From Materials Project: {formula:Tm(HO)3,spaceGroup:P6_3/m,id:mp-625472} |
| RD_992871467871_000 | computation | Reference Data From Materials Project: {formula:TiH2,spaceGroup:I4/mmm,id:mp-24726} |
| RD_992913108058_000 | computation | Reference Data From Materials Project: {formula:Li5NiOF5,spaceGroup:P4/mmm,id:mp-765856} |
| RD_992934811521_000 | computation | Reference Data From Materials Project: {formula:CdBi3O7,spaceGroup:Cm,id:mp-34421} |
| RD_992956736908_000 | computation | Reference Data From Materials Project: {formula:EuPAu,spaceGroup:P6_3/mmc,id:mp-22783} |
| RD_992957890748_000 | computation | Reference Data From Materials Project: {formula:Dy(SiIr)2,spaceGroup:I4/mmm,id:mp-4065} |
| RD_992964326821_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:P1,id:mp-849727} |
| RD_992975539846_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779219} |
| RD_992982806515_000 | computation | Reference Data From Materials Project: {formula:Cu7Hg6,spaceGroup:R3m,id:mp-628808} |
| RD_992995480892_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P-1,id:mp-765078} |
| RD_993001578502_000 | computation | Reference Data From Materials Project: {formula:Gd3NbS3O4,spaceGroup:Pn2_1a,id:mp-510057} |
| RD_993003848070_000 | computation | Reference Data From Materials Project: {formula:Nd3Sb4Pt7,spaceGroup:C2/m,id:mp-11184} |
| RD_993022156313_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:F4_132,id:mp-638049} |
| RD_993057304414_000 | computation | Reference Data From Materials Project: {formula:Hf2In5,spaceGroup:P4/mbm,id:mp-22050} |
| RD_993086894307_000 | computation | Reference Data From Materials Project: {formula:Rb2MnF6,spaceGroup:Fm-3m,id:mp-558111} |
| RD_993107726246_000 | computation | Reference Data From Materials Project: {formula:TmTaO4,spaceGroup:Cmc2_1,id:mp-768176} |
| RD_993117153482_000 | computation | Reference Data From Materials Project: {formula:BaU(SiO4)2,spaceGroup:Ccmm,id:mp-555561} |
| RD_993130265061_000 | computation | Reference Data From Materials Project: {formula:Mn4P2O9,spaceGroup:P2_1/c,id:mp-770499} |
| RD_993147911829_000 | computation | Reference Data From Materials Project: {formula:Li3P7W5O29,spaceGroup:P1,id:mp-853176} |
| RD_993158481974_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764071} |
| RD_993158496418_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571607} |
| RD_993215597696_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_166672957672_000 and ClusterEnergyAndForces_7atom_Si__TE_166672957672_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_993217832686_000 | computation | Reference Data From Materials Project: {formula:ScB4Ir3,spaceGroup:P6_3/m,id:mp-10114} |
| RD_993218544960_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Pnam,id:mp-765975} |
| RD_993222322974_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Cmcm,id:mp-636289} |
| RD_993229818877_000 | computation | Reference Data From Materials Project: {formula:HoAgHg2,spaceGroup:Fm-3m,id:mp-864775} |
| RD_993231419316_000 | computation | Reference Data From Materials Project: {formula:Er2RuRh,spaceGroup:Fm-3m,id:mp-863666} |
| RD_993236712183_000 | computation | Reference Data From Materials Project: {formula:Ce3SnC,spaceGroup:Pm-3m,id:mp-20159} |
| RD_993241324425_000 | computation | Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:P4_332,id:mp-770865} |
| RD_993250549145_000 | computation | Reference Data From Materials Project: {formula:Na4RuH20S4(NO9)2,spaceGroup:P2_1/c,id:mp-720279} |
| RD_993255991769_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-766861} |
| RD_993261589031_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-849353} |
| RD_993273620612_000 | computation | Reference Data From Materials Project: {formula:Li3Si6NiO15,spaceGroup:Cmce,id:mp-761595} |
| RD_993288454972_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pna2_1,id:mp-557803} |
| RD_993293397527_000 | computation | Reference Data From Materials Project: {formula:ZrU3Sb5,spaceGroup:P6_3/mcm,id:mp-12889} |
| RD_993293946464_000 | computation | Reference Data From Materials Project: {formula:RbAgO,spaceGroup:I4/mmm,id:mp-8603} |
| RD_993302369083_000 | computation | Reference Data From Materials Project: {formula:CuBiTeO,spaceGroup:P4/nmm,id:mp-545369} |
| RD_993308441273_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pbn2_1,id:mp-770553} |
| RD_993326641836_000 | computation | OSi in AFLOW crystal prototype A2B_hR9_155_de_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_993329983087_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:C2/m,id:mp-31677} |
| RD_993333518295_000 | computation | Reference Data From Materials Project: {formula:H22RhC3(N3O4)2,spaceGroup:Pnnm,id:mp-600156} |
| RD_993339270043_000 | computation | Reference Data From Materials Project: {formula:Yb19(Mg4H27)2,spaceGroup:Im3,id:mp-740759} |
| RD_993374273447_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Fe, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-136) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_993375489139_000 | computation | Reference Data From Materials Project: {formula:CaAl2(SiO4)2,spaceGroup:P-1,id:mp-758658} |
| RD_993378991531_000 | computation | Reference Data From Materials Project: {formula:Na6U5V2O23,spaceGroup:P2_1/c,id:mp-700033} |
| RD_993384097588_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764573} |
| RD_993435748683_000 | computation | Reference Data From Materials Project: {formula:Rb4SnO3,spaceGroup:Pbca,id:mp-769368} |
| RD_993451590607_000 | computation | CoMn 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_993459008872_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-11361} |
| RD_993463964522_000 | computation | Reference Data From Materials Project: {formula:KPb2Cl5,spaceGroup:P2_1/c,id:mp-607267} |
| RD_993472354129_000 | computation | Reference Data From Materials Project: {formula:Ba2CaReO6,spaceGroup:I4/m,id:mp-12417} |
| RD_993511214447_000 | computation | Reference Data From Materials Project: {formula:Eu(TmSe2)2,spaceGroup:Pmnb,id:mp-542964} |
| RD_993515074970_000 | computation | Reference Data From Materials Project: {formula:LiCdCoF6,spaceGroup:P-31c,id:mp-558057} |
| RD_993525298370_000 | computation | Reference Data From Materials Project: {formula:DyZr9Si9PO40,spaceGroup:C222,id:mp-686636} |
| RD_993541916772_000 | computation | Reference Data From Materials Project: {formula:La2MgO4,spaceGroup:I4/mmm,id:mp-754808} |
| RD_993547892373_000 | computation | Reference Data From Materials Project: {formula:Ga23N5O27,spaceGroup:P1,id:mp-530844} |
| RD_993561581818_000 | computation | Reference Data From Materials Project: {formula:H4NClO4,spaceGroup:Pnma,id:mp-706586} |
| RD_993562422469_000 | computation | Reference Data From Materials Project: {formula:Sr(AsO3)2,spaceGroup:P-31m,id:mp-754118} |
| RD_993595409230_000 | computation | Reference Data From Materials Project: {formula:SrCl2,spaceGroup:Fm-3m,id:mp-23209} |
| RD_993606007074_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P31c,id:mp-31777} |
| RD_993610735496_000 | computation | Reference Data From Materials Project: {formula:CeSiRu,spaceGroup:P4/nmm,id:mp-8653} |
| RD_993618918172_000 | computation | Reference Data From Materials Project: {formula:Al8Cr5,spaceGroup:R3m,id:mp-19954} |
| RD_993634312273_000 | computation | Reference Data From Materials Project: {formula:TiV15O24,spaceGroup:P1,id:mp-765069} |
| RD_993646941209_000 | computation | B in AFLOW crystal prototype A_hR105_166_ac9h4i (beta-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_993680386122_000 | computation | Reference Data From Materials Project: {formula:LuAlSi,spaceGroup:Cmcm,id:mp-567229} |
| RD_993688523218_000 | computation | Reference Data From Materials Project: {formula:Yb2TeO2,spaceGroup:I4/mmm,id:mp-769277} |
| RD_993709826349_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd,spaceGroup:Pa3,id:mp-1356} |
| RD_993714087315_000 | computation | Reference Data From Materials Project: {formula:SbTe7SXeCl(OF4)9,spaceGroup:P-1,id:mp-560359} |
| RD_993714281421_000 | computation | Reference Data From Materials Project: {formula:Li2CrF6,spaceGroup:P4_2/mnm,id:mp-555112} |
| RD_993723998488_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_993744429804_000 | computation | Reference Data From Materials Project: {formula:Mn15(Br3O10)2,spaceGroup:Fm-3m,id:mp-505018} |
| RD_993756813775_000 | computation | Reference Data From Materials Project: {formula:CeZr9O20,spaceGroup:P1,id:mp-766370} |
| RD_993772911078_000 | computation | Reference Data From Materials Project: {formula:Pu2Ni17,spaceGroup:P6_3/mmc,id:mp-567327} |
| RD_993793525835_000 | computation | Reference Data From Materials Project: {formula:Mn3AgN,spaceGroup:Pm-3m,id:mp-10666} |
| RD_993794149165_000 | computation | Reference Data From Materials Project: {formula:ZrIr2,spaceGroup:Fd-3m,id:mp-715} |
| RD_993796899380_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_993811344795_000 | computation | Reference Data From Materials Project: {formula:Sc(SiNi)2,spaceGroup:I4/mmm,id:mp-3587} |
| RD_993828687288_000 | computation | Reference Data From Materials Project: {formula:CeTl5Cu2(NO2)12,spaceGroup:Pn3,id:mp-555459} |
| RD_993864722384_000 | computation | Reference Data From Materials Project: {formula:PtO,spaceGroup:Fm-3m,id:mp-11540} |
| RD_993875847052_000 | computation | Reference Data From Materials Project: {formula:Yb2HgPb,spaceGroup:Fm-3m,id:mp-865908} |
| RD_993897720677_000 | computation | Reference Data From Materials Project: {formula:HfPaTc2,spaceGroup:Fm-3m,id:mp-864926} |
| RD_993898825989_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:P6_3/mmc,id:mp-88} |
| RD_993900734841_000 | computation | Reference Data From Materials Project: {formula:YTl,spaceGroup:Pm-3m,id:mp-11575} |
| RD_993906264609_000 | computation | Reference Data From Materials Project: {formula:CsSmCdTe3,spaceGroup:Cmcm,id:mp-12497} |
| RD_993908753635_000 | computation | Reference Data From Materials Project: {formula:BaTeO3,spaceGroup:P2_1/m,id:mp-5431} |
| RD_993926117027_000 | computation | Reference Data From Materials Project: {formula:ErBiO3,spaceGroup:R3c,id:mp-754943} |
| RD_993927057324_000 | computation | Reference Data From Materials Project: {formula:HoMn2O5,spaceGroup:Pmcb,id:mp-542396} |
| RD_993942496262_000 | computation | Reference Data From Materials Project: {formula:Fe4S5,spaceGroup:P2,id:mp-850249} |
| RD_993959486292_000 | computation | Reference Data From Materials Project: {formula:WSF4,spaceGroup:Pc2_1b,id:mp-559344} |
| RD_993961430777_000 | computation | Reference Data From Materials Project: {formula:SrIn2,spaceGroup:P6_3/mmc,id:mp-20074} |
| RD_993972884877_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770363} |
| RD_993983528572_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_813738715281_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_813738715281_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_994002042636_000 | computation | Reference Data From Materials Project: {formula:Na2SbAsCO7,spaceGroup:P2_1/m,id:mp-771166} |
| RD_994008257259_000 | computation | Reference Data From Materials Project: {formula:K2B6H5NO2,spaceGroup:Ccmm,id:mp-722910} |
| RD_994017462708_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_722749202848_000 and ClusterEnergyAndForces_6atom_Si__TE_722749202848_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_994073900093_000 | computation | Reference Data From Materials Project: {formula:SiCu3,spaceGroup:P6_3/mmc,id:mp-867317} |
| RD_994084790077_000 | computation | Reference Data From Materials Project: {formula:Sr3La7Ti3Mn7O30,spaceGroup:P1,id:mp-694908} |
| RD_994110334660_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_316573222780_000 and ClusterEnergyAndForces_7atom_Si__TE_316573222780_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_994132107215_000 | computation | Reference Data From Materials Project: {formula:ZnCl2,spaceGroup:P2_1nb,id:mp-22889} |
| RD_994167787499_000 | computation | Reference Data From Materials Project: {formula:SmF3,spaceGroup:P6_3/mcm,id:mp-18690} |
| RD_994174597992_000 | computation | Reference Data From Materials Project: {formula:Ti2TcPt,spaceGroup:Fm-3m,id:mp-865928} |
| RD_994181239363_000 | computation | Reference Data From Materials Project: {formula:MoSeS2Cl5,spaceGroup:C2/c,id:mp-560907} |
| RD_994194375762_000 | computation | Reference Data From Materials Project: {formula:Li3CuF4,spaceGroup:P6_3/mmc,id:mp-758689} |
| RD_994203126667_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Fm-3m,id:mp-22919} |
| RD_994210433879_000 | computation | Reference Data From Materials Project: {formula:Li2ZnCr3(SO4)6,spaceGroup:P1,id:mp-774007} |
| RD_994210504549_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P2_1/c,id:mp-863896} |
| RD_994218629076_000 | computation | Reference Data From Materials Project: {formula:YbB6,spaceGroup:Pm-3m,id:mp-419} |
| RD_994235166730_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773932} |
| RD_994245908810_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-764603} |
| RD_994258962347_000 | computation | Reference Data From Materials Project: {formula:VTc,spaceGroup:Pm-3m,id:mp-2540} |
| RD_994261215183_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_994269818340_000 | computation | Reference Data From Materials Project: {formula:DyIn3,spaceGroup:Pm-3m,id:mp-20236} |
| RD_994271631061_000 | computation | Reference Data From Materials Project: {formula:Hf2MoIr,spaceGroup:Fm-3m,id:mp-864684} |
| RD_994303878340_000 | computation | Reference Data From Materials Project: {formula:Mg2Ga5,spaceGroup:I4/mmm,id:mp-27668} |
| RD_994308127643_000 | computation | Reference Data From Materials Project: {formula:Er8Ga3Co,spaceGroup:P6_3mc,id:mp-862995} |
| RD_994313670803_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_994353588440_000 | computation | Reference Data From Materials Project: {formula:Tl(ZnSb)2,spaceGroup:I4cm,id:mp-29740} |
| RD_994361519964_000 | computation | Reference Data From Materials Project: {formula:Sm5AgS8,spaceGroup:I-4,id:mp-37923} |
| RD_994378487179_000 | computation | Reference Data From Materials Project: {formula:LiZn,spaceGroup:Fd-3m,id:mp-1934} |
| RD_994386212944_000 | computation | Reference Data From Materials Project: {formula:Na(SnAs)2,spaceGroup:R-3m,id:mp-9378} |
| RD_994399457904_000 | computation | Reference Data From Materials Project: {formula:LiTi3Nb(PO4)6,spaceGroup:R3,id:mp-757758} |
| RD_994401314796_000 | computation | Reference Data From Materials Project: {formula:LiTi2Mn3O10,spaceGroup:P1,id:mp-768002} |
| RD_994409198741_000 | computation | Reference Data From Materials Project: {formula:LaW9O28,spaceGroup:P6mm,id:mp-767645} |
| RD_994418559194_000 | computation | Reference Data From Materials Project: {formula:CuTe2O5,spaceGroup:P2_1/c,id:mp-27548} |
| RD_994426386056_000 | computation | Reference Data From Materials Project: {formula:ZrInNi4,spaceGroup:F-43m,id:mp-637771} |
| RD_994430556172_000 | computation | Reference Data From Materials Project: {formula:Na2V2O5,spaceGroup:P2_1/c,id:mp-764595} |
| RD_994433955947_000 | computation | Reference Data From Materials Project: {formula:CaCrP2O7,spaceGroup:P-1,id:mp-19134} |
| RD_994440698436_000 | computation | OV in AFLOW crystal prototype A5B2_mP14_11_5e_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': 2} |
| RD_994450662120_000 | computation | Reference Data From Materials Project: {formula:Nd3O2F5,spaceGroup:Pm,id:mp-686701} |
| RD_994454721681_000 | computation | Reference Data From Materials Project: {formula:Li4CoSn3(PO4)4,spaceGroup:Pm,id:mp-762181} |
| RD_994474035287_000 | computation | Reference Data From Materials Project: {formula:Ho5Bi3,spaceGroup:Pnma,id:mp-31465} |
| RD_994475178958_000 | computation | Reference Data From Materials Project: {formula:Y(Bi3O5)4,spaceGroup:I23,id:mp-769643} |
| RD_994482945558_000 | computation | Reference Data From Materials Project: {formula:DyCu,spaceGroup:Pm-3m,id:mp-2334} |
| RD_994487266237_000 | computation | Reference Data From Materials Project: {formula:Lu2Ti2O7,spaceGroup:Fd-3m,id:mp-3200} |
| RD_994503174212_000 | computation | Reference Data From Materials Project: {formula:CrAgO4,spaceGroup:P2_1/c,id:mp-849702} |
| RD_994505735701_000 | computation | Reference Data From Materials Project: {formula:Mo(PO4)2,spaceGroup:P2_1/c,id:mp-704210} |
| RD_994516202084_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-781904} |
| RD_994540202519_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:Pnma,id:mp-781735} |
| RD_994542504471_000 | computation | Reference Data From Materials Project: {formula:Si4Ag10O13,spaceGroup:P-1,id:mp-651688} |
| RD_994543958941_000 | computation | Reference Data From Materials Project: {formula:Li3Zn(Fe5O8)4,spaceGroup:Cm,id:mp-771780} |
| RD_994555972251_000 | computation | Reference Data From Materials Project: {formula:LuTa7O19,spaceGroup:P-6c2,id:mp-780049} |
| RD_994559603742_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-568867} |
| RD_994560595652_000 | computation | Reference Data From Materials Project: {formula:Na2InCuF7,spaceGroup:Pmcn,id:mp-21611} |
| RD_994568604742_000 | computation | Reference Data From Materials Project: {formula:Lu4(B2O5)3,spaceGroup:R3,id:mp-756270} |
| RD_994571557653_000 | computation | Reference Data From Materials Project: {formula:Dy2Co3Ge5,spaceGroup:C2/c,id:mp-865105} |
| RD_994574464662_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:Pbnm,id:mp-8130} |
| RD_994590791568_000 | computation | Reference Data From Materials Project: {formula:Cs2Mo3SeO12,spaceGroup:P6_3,id:mp-25078} |
| RD_994594685994_000 | computation | Reference Data From Materials Project: {formula:PuSb3,spaceGroup:P6_3/mmc,id:mp-863035} |
| RD_994611595880_000 | computation | Reference Data From Materials Project: {formula:Ba5Ta4O15,spaceGroup:P-3m1,id:mp-504554} |
| RD_994618072581_000 | computation | Reference Data From Materials Project: {formula:PRu2,spaceGroup:Pmnb,id:mp-21911} |
| RD_994627262710_000 | computation | Reference Data From Materials Project: {formula:GdAl7Au3,spaceGroup:R-3c,id:mp-22711} |
| RD_994638851270_000 | computation | Reference Data From Materials Project: {formula:Pr3NbO7,spaceGroup:Cmcm,id:mp-14963} |
| RD_994645063216_000 | computation | Reference Data From Materials Project: {formula:Fe5Ni(PO4)6,spaceGroup:R3,id:mp-770337} |
| RD_994653093980_000 | computation | Reference Data From Materials Project: {formula:Li4WO5,spaceGroup:P-1,id:mp-566981} |
| RD_994654099788_000 | computation | Reference Data From Materials Project: {formula:Ba3LaZnReWO12,spaceGroup:R3m,id:mp-705508} |
| RD_994675612083_000 | computation | Reference Data From Materials Project: {formula:Hf5N5O2,spaceGroup:Cm,id:mp-761034} |
| RD_994710683655_000 | computation | Reference Data From Materials Project: {formula:Rb4Te8O23,spaceGroup:Pmcn,id:mp-561228} |
| RD_994730571508_000 | computation | Reference Data From Materials Project: {formula:Sr5As3H,spaceGroup:P6_3/mcm,id:mp-24338} |
| RD_994741813561_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta6(Si2O13)2,spaceGroup:P-62m,id:mp-6169} |
| RD_994743860542_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P-42_1m,id:mp-565994} |
| RD_994751076585_000 | computation | Reference Data From Materials Project: {formula:SrCdSi,spaceGroup:F-43m,id:mp-962076} |
| RD_994751953710_000 | computation | Reference Data From Materials Project: {formula:K3NaTh2O6,spaceGroup:C2/c,id:mp-17850} |
| RD_994752327736_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pbn2_1,id:mp-866813} |
| RD_994759453918_000 | computation | Reference Data From Materials Project: {formula:Ba2ErSbO6,spaceGroup:Fm-3m,id:mp-6231} |
| RD_994765934348_000 | computation | Reference Data From Materials Project: {formula:ThBC,spaceGroup:P4_122,id:mp-570254} |
| RD_994771574174_000 | computation | Reference Data From Materials Project: {formula:CaHBr,spaceGroup:P4/nmm,id:mp-24422} |
| RD_994772133507_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P6_3/m,id:mp-625394} |
| RD_994775764763_000 | computation | Reference Data From Materials Project: {formula:Dy2RuIr,spaceGroup:Fm-3m,id:mp-865219} |
| RD_994787592382_000 | computation | Reference Data From Materials Project: {formula:Er2ZnIn,spaceGroup:Fm-3m,id:mp-862788} |
| RD_994791234297_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_994800312618_000 | computation | Reference Data From Materials Project: {formula:RbBe3ZnF9,spaceGroup:P-6c2,id:mp-17229} |
| RD_994800522947_000 | computation | Reference Data From Materials Project: {formula:AlTc2Pb,spaceGroup:F-43m,id:mp-631582} |
| RD_994802462078_000 | computation | Reference Data From Materials Project: {formula:RbPSe3,spaceGroup:P3_121,id:mp-571464} |
| RD_994807134062_000 | computation | Reference Data From Materials Project: {formula:Ba3(SbO3)2,spaceGroup:P-1,id:mp-31238} |
| RD_994816565561_000 | computation | Reference Data From Materials Project: {formula:Gd2IrRh,spaceGroup:Fm-3m,id:mp-865436} |
| RD_994822829276_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:P6_5,id:mp-672673} |
| RD_994828907000_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-853208} |
| RD_994833071229_000 | computation | AlNb 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_994835658348_000 | computation | Reference Data From Materials Project: {formula:Na5NbO5,spaceGroup:C2/c,id:mp-5477} |
| RD_994850691551_000 | computation | Reference Data From Materials Project: {formula:P3Pb5O12F,spaceGroup:P6_3/m,id:mp-21554} |
| RD_994883075363_000 | computation | Reference Data From Materials Project: {formula:TcSnSe,spaceGroup:F-43m,id:mp-631366} |
| RD_994889839232_000 | computation | Reference Data From Materials Project: {formula:Y6Fe16O,spaceGroup:Im-3m,id:mp-540605} |
| RD_994895852026_000 | computation | Reference Data From Materials Project: {formula:Cs3InO3,spaceGroup:P2_1/c,id:mp-28381} |
| RD_994896150441_000 | computation | Reference Data From Materials Project: {formula:UMn2,spaceGroup:Imcm,id:mp-567695} |
| RD_994931310635_000 | computation | Reference Data From Materials Project: {formula:NaCoPO4,spaceGroup:Pcmn,id:mp-19665} |
| RD_994972323859_000 | computation | Reference Data From Materials Project: {formula:CsGeI3,spaceGroup:R3m,id:mp-28377} |
| RD_994975053647_000 | computation | Reference Data From Materials Project: {formula:LiAlFeO4,spaceGroup:P4_322,id:mp-772390} |
| RD_994987906626_000 | computation | Reference Data From Materials Project: {formula:Ag2Mo2O7,spaceGroup:P2_1/c,id:mp-641167} |
| RD_995003124847_000 | computation | Reference Data From Materials Project: {formula:AcAu3,spaceGroup:P6_3/mmc,id:mp-867838} |
| RD_995004550941_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2O5,spaceGroup:P-1,id:mp-867544} |
| RD_995009188744_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Pbca,id:mp-776268} |
| RD_995013925186_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe14B,spaceGroup:P4_2/mnm,id:mp-5861} |
| RD_995037046385_000 | computation | Reference Data From Materials Project: {formula:SiB2Mo5,spaceGroup:I4/mcm,id:mp-4984} |
| RD_995043858054_000 | computation | Reference Data From Materials Project: {formula:B2PdO4,spaceGroup:I-42d,id:mp-540900} |
| RD_995053808349_000 | computation | Reference Data From Materials Project: {formula:Ag3(Bi2Br3)7,spaceGroup:Pm,id:mp-685586} |
| RD_995070047486_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:Cm,id:mp-850065} |
| RD_995096089159_000 | computation | Reference Data From Materials Project: {formula:YbRh3C,spaceGroup:Pm-3m,id:mp-10716} |
| RD_995102728455_000 | computation | Reference Data From Materials Project: {formula:Ca3SbN,spaceGroup:Pm-3m,id:mp-31157} |
| RD_995141797609_000 | computation | Reference Data From Materials Project: {formula:K2Ag4S3,spaceGroup:C2/m,id:mp-7494} |
| RD_995158453892_000 | computation | Reference Data From Materials Project: {formula:K4Cu3As4(HO8)2,spaceGroup:P2_1/c,id:mp-707485} |
| RD_995173431080_000 | computation | Reference Data From Materials Project: {formula:Er4Sb3,spaceGroup:I-43d,id:mp-12052} |
| RD_995186197817_000 | computation | Reference Data From Materials Project: {formula:CsTlI4,spaceGroup:P2_1/c,id:mp-28332} |
| RD_995196989360_000 | computation | Reference Data From Materials Project: {formula:Ho2Ni12P7,spaceGroup:P-6,id:mp-28412} |
| RD_995205084902_000 | computation | Reference Data From Materials Project: {formula:Ta4Co2PdSe12,spaceGroup:C2/m,id:mp-505133} |
| RD_995210588508_000 | computation | Reference Data From Materials Project: {formula:NaCa3ScZn3(SiO3)8,spaceGroup:P2/c,id:mp-693463} |
| RD_995222220787_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-600028} |
| RD_995223201132_000 | computation | Reference Data From Materials Project: {formula:Ce(FeP)2,spaceGroup:I4/mmm,id:mp-6957} |
| RD_995235831233_000 | computation | Reference Data From Materials Project: {formula:YbCu(WO4)2,spaceGroup:P2/c,id:mp-541004} |
| RD_995238909800_000 | computation | Reference Data From Materials Project: {formula:AcTlAu2,spaceGroup:Fm-3m,id:mp-865952} |
| RD_995249933010_000 | computation | Reference Data From Materials Project: {formula:WO2F,spaceGroup:Cc,id:mp-767101} |
| RD_995253180589_000 | computation | Reference Data From Materials Project: {formula:LiYSe2,spaceGroup:I4_1/amd,id:mp-37879} |
| RD_995257155054_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:C2/m,id:mp-632329} |
| RD_995265337001_000 | computation | Reference Data From Materials Project: {formula:MnAlTc,spaceGroup:F-43m,id:mp-631551} |
| RD_995266969352_000 | computation | Reference Data From Materials Project: {formula:CsGa2P5O16,spaceGroup:Pc,id:mp-555006} |
| RD_995285375453_000 | computation | Reference Data From Materials Project: {formula:KBiF6,spaceGroup:Ia3,id:mp-504669} |
| RD_995315023371_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P2_1,id:mp-763868} |
| RD_995327108104_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:C222_1,id:mp-558125} |
| RD_995327899002_000 | computation | Reference Data From Materials Project: {formula:Te(WO4)3,spaceGroup:P1,id:mp-771084} |
| RD_995329348903_000 | computation | Reference Data From Materials Project: {formula:Cs3Nb2AsSe11,spaceGroup:Cc,id:mp-683903} |
| RD_995330292014_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_995333068096_000 | computation | Reference Data From Materials Project: {formula:Na5(SiO3)6,spaceGroup:P-1,id:mp-945194} |
| RD_995357426569_000 | computation | Reference Data From Materials Project: {formula:CaSn,spaceGroup:Ccmm,id:mp-2450} |
| RD_995414111952_000 | computation | Reference Data From Materials Project: {formula:P3SN4Cl5O,spaceGroup:Pcmn,id:mp-624218} |
| RD_995422916931_000 | computation | OTa 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_995430574383_000 | computation | Reference Data From Materials Project: {formula:CuH4(OF)2,spaceGroup:C2/m,id:mp-632759} |
| RD_995441301802_000 | computation | Reference Data From Materials Project: {formula:TaTlPt,spaceGroup:F-43m,id:mp-961712} |
| RD_995454837809_000 | computation | Reference Data From Materials Project: {formula:CeAg,spaceGroup:Pm-3m,id:mp-2756} |
| RD_995468152991_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Im-3m,id:mp-7162} |
| RD_995470491234_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_359762488100_000 and ClusterEnergyAndForces_3atom_Si__TE_359762488100_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_995480427111_000 | computation | Reference Data From Materials Project: {formula:Cs2TlVF6,spaceGroup:Fm-3m,id:mp-557533} |
| RD_995511804238_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_227287795034_000 and ClusterEnergyAndForces_5atom_Si__TE_227287795034_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_995552223715_000 | computation | Reference Data From Materials Project: {formula:Ti2NiIr,spaceGroup:Fm-3m,id:mp-865529} |
| RD_995576701289_000 | computation | Reference Data From Materials Project: {formula:Na3Mn3O8,spaceGroup:P4_332,id:mp-780531} |
| RD_995579412508_000 | computation | Reference Data From Materials Project: {formula:RbClO3,spaceGroup:R3m,id:mp-23011} |
| RD_995610274646_000 | computation | Reference Data From Materials Project: {formula:TlPt2Se3,spaceGroup:P-3m1,id:mp-541487} |
| RD_995629538903_000 | computation | Reference Data From Materials Project: {formula:LiV3OF11,spaceGroup:P1,id:mp-776664} |
| RD_995642552326_000 | computation | Reference Data From Materials Project: {formula:NdCuSn,spaceGroup:P6_3mc,id:mp-20774} |
| RD_995645272731_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_995660332236_000 | computation | Reference Data From Materials Project: {formula:SbP3C(NCl5)3,spaceGroup:P-1,id:mp-647342} |
| RD_995676861307_000 | computation | Reference Data From Materials Project: {formula:Cs3TlO3,spaceGroup:C2/m,id:mp-768537} |
| RD_995683294617_000 | computation | Reference Data From Materials Project: {formula:Cs3TiF7,spaceGroup:P4/mbm,id:mp-12244} |
| RD_995688059728_000 | computation | Reference Data From Materials Project: {formula:Sm3InS6,spaceGroup:Pmnn,id:mp-21604} |
| RD_995688981621_000 | computation | Reference Data From Materials Project: {formula:LuIn3,spaceGroup:Pm-3m,id:mp-977} |
| RD_995695223427_000 | computation | Reference Data From Materials Project: {formula:BaPb,spaceGroup:Cmcm,id:mp-20136} |
| RD_995708201832_000 | computation | Reference Data From Materials Project: {formula:RhN3,spaceGroup:Im3,id:mp-2118} |
| RD_995722703088_000 | computation | Reference Data From Materials Project: {formula:KGaBr4,spaceGroup:R3c,id:mp-28680} |
| RD_995740223903_000 | computation | Reference Data From Materials Project: {formula:Cr2NiO4,spaceGroup:Fd-3m,id:mp-19303} |
| RD_995799029166_000 | computation | Reference Data From Materials Project: {formula:La5C2Cl9,spaceGroup:P-1,id:mp-619791} |
| RD_995822474357_000 | computation | Reference Data From Materials Project: {formula:MnPHO5,spaceGroup:P-1,id:mp-775096} |
| RD_995845236609_000 | computation | Reference Data From Materials Project: {formula:H2SeO4,spaceGroup:P2_1,id:mp-626024} |
| RD_995851647228_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe14B,spaceGroup:P4_2/mnm,id:mp-4023} |
| RD_995861158853_000 | computation | Reference Data From Materials Project: {formula:Sc6Ni16Ge7,spaceGroup:Fm-3m,id:mp-570547} |
| RD_995862614430_000 | computation | Reference Data From Materials Project: {formula:LiBeH8CNOF4,spaceGroup:P2_1/c,id:mp-560581} |
| RD_995864370711_000 | computation | Reference Data From Materials Project: {formula:TmIn3,spaceGroup:Pm-3m,id:mp-21177} |
| RD_995875877006_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-774322} |
| RD_995884292558_000 | computation | Reference Data From Materials Project: {formula:MgMoN2,spaceGroup:P6_3/mmc,id:mp-864954} |
| RD_995885956047_000 | computation | Reference Data From Materials Project: {formula:VFe(P2O7)2,spaceGroup:P1,id:mp-767722} |
| RD_995888613034_000 | computation | Reference Data From Materials Project: {formula:Nb4FeSi,spaceGroup:P4/mcc,id:mp-22312} |
| RD_995891276916_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-764492} |
| RD_995894617685_000 | computation | Reference Data From Materials Project: {formula:Li3CoNi3O8,spaceGroup:P-1,id:mp-774300} |
| RD_995906664996_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:Pcnb,id:mp-8898} |
| RD_995918656631_000 | computation | Reference Data From Materials Project: {formula:NaLiO,spaceGroup:I4/mmm,id:mp-755959} |
| RD_995946403873_000 | computation | Reference Data From Materials Project: {formula:NaZr2VF11,spaceGroup:C2/m,id:mp-558441} |
| RD_995952429490_000 | computation | Reference Data From Materials Project: {formula:Al(SeCl)4,spaceGroup:Pc2_1b,id:mp-683984} |
| RD_995954382025_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_995991260710_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_995997521761_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:P2_1,id:mp-767471} |
| RD_996000543566_000 | computation | Reference Data From Materials Project: {formula:CsUO3,spaceGroup:Pm-3m,id:mp-865424} |
| RD_996006872109_000 | computation | Reference Data From Materials Project: {formula:KZnP2H5O9,spaceGroup:P-1,id:mp-24654} |
| RD_996023778768_000 | computation | Reference Data From Materials Project: {formula:CsTe7Mo6,spaceGroup:R-3,id:mp-18193} |
| RD_996023826402_000 | computation | Reference Data From Materials Project: {formula:Ca(SiCu)2,spaceGroup:I4/mmm,id:mp-5486} |
| RD_996029424309_000 | computation | Reference Data From Materials Project: {formula:Na5Lu(SiO3)4,spaceGroup:R32,id:mp-662810} |
| RD_996041232866_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-761474} |
| RD_996053712095_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:P2/c,id:mp-699437} |
| RD_996092549761_000 | computation | Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083} |
| RD_996095239691_000 | computation | CeO in AFLOW crystal prototype AB2_hP6_164_d_abd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_996095555159_000 | computation | Reference Data From Materials Project: {formula:Na2U2O7,spaceGroup:P2_1/m,id:mp-674492} |
| RD_996123557458_000 | computation | Reference Data From Materials Project: {formula:AlVPt,spaceGroup:F-43m,id:mp-961668} |
| RD_996129510413_000 | computation | Reference Data From Materials Project: {formula:La2S2O,spaceGroup:P2_1/c,id:mp-755887} |
| RD_996129976443_000 | computation | Reference Data From Materials Project: {formula:Na3SiSnCO7,spaceGroup:P2_1/m,id:mp-771250} |
| RD_996131780274_000 | computation | Reference Data From Materials Project: {formula:BaCu2SnS4,spaceGroup:P3_121,id:mp-17954} |
| RD_996136938822_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_996164842993_000 | computation | Reference Data From Materials Project: {formula:Co(RhO2)2,spaceGroup:Fd-3m,id:mp-560516} |
| RD_996185490218_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_996200579899_000 | computation | Reference Data From Materials Project: {formula:MgPd,spaceGroup:Pm-3m,id:mp-506} |
| RD_996204136937_000 | computation | Reference Data From Materials Project: {formula:Li2LaTl,spaceGroup:Fm-3m,id:mp-866195} |
| RD_996204315899_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:P6_3/mmc,id:mp-21090} |
| RD_996217489129_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P6_3/m,id:mp-1985} |
| RD_996218396150_000 | computation | Reference Data From Materials Project: {formula:YbSnRh2,spaceGroup:Fm-3m,id:mp-865992} |
| RD_996243466851_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:P-62m,id:mp-567680} |
| RD_996267850352_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO5)2,spaceGroup:P1,id:mp-767583} |
| RD_996275468261_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_474120860208_000 and ClusterEnergyAndForces_5atom_Si__TE_474120860208_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_996290092720_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-36111} |
| RD_996298556797_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Fd-3m,id:mp-27719} |
| RD_996303311198_000 | computation | Reference Data From Materials Project: {formula:Ba4LiW2N7,spaceGroup:P2/c,id:mp-6665} |
| RD_996306142893_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:Fd-3m,id:mp-476} |
| RD_996315974873_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PS6)2,spaceGroup:P4_2mc,id:mp-696129} |
| RD_996318343942_000 | computation | FePd 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_996337341123_000 | computation | Reference Data From Materials Project: {formula:Ba4LiTa3O12,spaceGroup:P6_3mc,id:mp-16792} |
| RD_996346622792_000 | computation | Mo 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_996349031729_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_996353284971_000 | computation | Reference Data From Materials Project: {formula:CaHg11,spaceGroup:Pm-3m,id:mp-30475} |
| RD_996361602105_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Sn2(CO)19,spaceGroup:P2_1/c,id:mp-704255} |
| RD_996370571944_000 | computation | Reference Data From Materials Project: {formula:Sc6C2I11,spaceGroup:P-1,id:mp-541102} |
| RD_996375430631_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_996396573880_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570082} |
| RD_996400157461_000 | computation | Reference Data From Materials Project: {formula:CeSnRu,spaceGroup:C2/m,id:mp-610687} |
| RD_996404809465_000 | computation | Reference Data From Materials Project: {formula:Cu9(PO4)8,spaceGroup:P-1,id:mp-26304} |
| RD_996421369598_000 | computation | Reference Data From Materials Project: {formula:TeH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570177} |
| RD_996425908573_000 | computation | Reference Data From Materials Project: {formula:Ti2O3,spaceGroup:R-3c,id:mp-458} |
| RD_996445167308_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:P6_3/mmc,id:mp-583202} |
| RD_996449029626_000 | computation | Hf in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_996460563197_000 | computation | Reference Data From Materials Project: {formula:K5H3S5O14,spaceGroup:C2/m,id:mp-707227} |
| RD_996468033328_000 | computation | Reference Data From Materials Project: {formula:CaTm2O4,spaceGroup:Cmcm,id:mp-754429} |
| RD_996477000221_000 | computation | Reference Data From Materials Project: {formula:Cs2YSi4O10F,spaceGroup:Pmcn,id:mp-581114} |
| RD_996487965588_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Pm-3m,id:mp-20344} |
| RD_996499804376_000 | computation | Reference Data From Materials Project: {formula:Ho2Cr2C3,spaceGroup:C2/m,id:mp-8499} |
| RD_996503634018_000 | computation | Reference Data From Materials Project: {formula:Mg10(Fe3O8)3,spaceGroup:P1,id:mp-34015} |
| RD_996505156026_000 | computation | Reference Data From Materials Project: {formula:Cs2UMoO7,spaceGroup:Pca2_1,id:mp-606213} |
| RD_996513239063_000 | computation | Reference Data From Materials Project: {formula:LiVPCO7,spaceGroup:P2_1,id:mp-25629} |
| RD_996565006711_000 | computation | Reference Data From Materials Project: {formula:Zr4N2O5,spaceGroup:P1,id:mp-34898} |
| RD_996568356848_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:F-43m,id:mp-546118} |
| RD_996572191524_000 | computation | Reference Data From Materials Project: {formula:LiTm2Pt,spaceGroup:Fm-3m,id:mp-867888} |
| RD_996589035073_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_996600582916_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:C222_1,id:mp-764956} |
| RD_996607489383_000 | computation | Reference Data From Materials Project: {formula:Ho3Ni19B10,spaceGroup:C2/m,id:mp-28151} |
| RD_996624249520_000 | computation | Reference Data From Materials Project: {formula:Mg2Zn11,spaceGroup:Pm3,id:mp-30784} |
| RD_996629113289_000 | computation | Reference Data From Materials Project: {formula:KNd(SO4)2,spaceGroup:P2_1/c,id:mp-14665} |
| RD_996635421946_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_996643644610_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_996646762280_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2,id:mp-780301} |
| RD_996647986196_000 | computation | Reference Data From Materials Project: {formula:ErTlPd,spaceGroup:P-62m,id:mp-30609} |
| RD_996648488306_000 | computation | Reference Data From Materials Project: {formula:K2Zr(BO3)2,spaceGroup:R-3m,id:mp-8891} |
| RD_996657348450_000 | computation | Reference Data From Materials Project: {formula:Li2SO4,spaceGroup:Ccmm,id:mp-558382} |
| RD_996662146211_000 | computation | Reference Data From Materials Project: {formula:AgGeO3,spaceGroup:Pb2_1m,id:mp-779664} |
| RD_996679161165_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-684489} |
| RD_996687001150_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-781603} |
| RD_996690634378_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-2701} |
| RD_996714430145_000 | computation | Reference Data From Materials Project: {formula:Cs5Ag4C8IN8,spaceGroup:I-43d,id:mp-683972} |
| RD_996725407267_000 | computation | Reference Data From Materials Project: {formula:BaNaNdSi2O7,spaceGroup:Pcab,id:mp-559384} |
| RD_996738718707_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Rh,spaceGroup:Im-3m,id:mp-570928} |
| RD_996750074462_000 | computation | Reference Data From Materials Project: {formula:UH12C4SN2O9,spaceGroup:C2/m,id:mp-698296} |
| RD_996752225906_000 | computation | Reference Data From Materials Project: {formula:Na2Sc4Zn2(MoO4)9,spaceGroup:P1,id:mp-694985} |
| RD_996759673803_000 | computation | OSi in AFLOW crystal prototype A2B_hR18_166_def_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_996765353393_000 | computation | Mo 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_996780826224_000 | computation | Reference Data From Materials Project: {formula:Cu2Pb(SeO3)3,spaceGroup:P-1,id:mp-579463} |
| RD_996810099088_000 | computation | Reference Data From Materials Project: {formula:TbMoO4F,spaceGroup:P2_1/c,id:mp-566864} |
| RD_996814472237_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P-1,id:mp-780636} |
| RD_996818863047_000 | computation | Reference Data From Materials Project: {formula:CrCo3O8,spaceGroup:R-3m,id:mp-770909} |
| RD_996820836709_000 | computation | Reference Data From Materials Project: {formula:LaCoTc2,spaceGroup:Fm-3m,id:mp-631633} |
| RD_996822413797_000 | computation | Reference Data From Materials Project: {formula:TbRb(PO3)4,spaceGroup:P2_1/c,id:mp-555727} |
| RD_996864446475_000 | computation | Reference Data From Materials Project: {formula:Hg3H4S2O11,spaceGroup:C2/c,id:mp-721053} |
| RD_996868471159_000 | computation | Reference Data From Materials Project: {formula:Pr2SeO2,spaceGroup:P-3m1,id:mp-4764} |
| RD_996868897079_000 | computation | Reference Data From Materials Project: {formula:K2Cr2HgCl2O7,spaceGroup:P2_1/c,id:mp-566274} |
| RD_996889956898_000 | computation | Reference Data From Materials Project: {formula:SrCu(SeO3)2,spaceGroup:C2/c,id:mp-9640} |
| RD_996890302790_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_996901375459_000 | computation | Reference Data From Materials Project: {formula:Sr3CaRu2O9,spaceGroup:P2_1/c,id:mp-557111} |
| RD_996908891652_000 | computation | Reference Data From Materials Project: {formula:CeSnAu2,spaceGroup:Fm-3m,id:mp-867310} |
| RD_996914055961_000 | computation | Reference Data From Materials Project: {formula:Os3C12(IO6)2,spaceGroup:P2_1/c,id:mp-621944} |
| RD_996917967064_000 | computation | Reference Data From Materials Project: {formula:LiAu3,spaceGroup:Pm-3m,id:mp-11248} |
| RD_996924117786_000 | computation | Reference Data From Materials Project: {formula:EuCdPd,spaceGroup:Pmnb,id:mp-11090} |
| RD_996997459547_000 | computation | Reference Data From Materials Project: {formula:K3Nb3(BO6)2,spaceGroup:Pcm2_1,id:mp-557711} |
| RD_997021049083_000 | computation | Reference Data From Materials Project: {formula:NaSr2In,spaceGroup:Fm-3m,id:mp-865124} |
| RD_997024197167_000 | computation | Reference Data From Materials Project: {formula:MgAu,spaceGroup:Pm-3m,id:mp-437} |
| RD_997028985620_000 | computation | Reference Data From Materials Project: {formula:TmGaO3,spaceGroup:P6_3cm,id:mp-768469} |
| RD_997038586748_000 | computation | Reference Data From Materials Project: {formula:Ba5In5O12,spaceGroup:P-1,id:mp-753422} |
| RD_997089058647_000 | computation | Reference Data From Materials Project: {formula:K2GeF6,spaceGroup:P6_3mc,id:mp-14168} |
| RD_997096235644_000 | computation | Reference Data From Materials Project: {formula:CsCrP2O7,spaceGroup:P2_1/c,id:mp-651934} |
| RD_997098240989_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:Pcan,id:mp-540345} |
| RD_997107554100_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:C2,id:mp-32405} |
| RD_997134666193_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F8,spaceGroup:P1,id:mp-758189} |
| RD_997135393655_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnGa,spaceGroup:Fm-3m,id:mp-865156} |
| RD_997137184558_000 | computation | Reference Data From Materials Project: {formula:Ca3V2O8,spaceGroup:R-3m,id:mp-542076} |
| RD_997143508069_000 | computation | Reference Data From Materials Project: {formula:Ni5Sn(BO5)2,spaceGroup:Pmnb,id:mp-565991} |
| RD_997154244588_000 | computation | Reference Data From Materials Project: {formula:Np(SiAu)2,spaceGroup:I4/mmm,id:mp-20166} |
| RD_997156891456_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:Pc,id:mp-763047} |
| RD_997157919882_000 | computation | OTi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_997164542435_000 | computation | Reference Data From Materials Project: {formula:Ta5Ga3,spaceGroup:I4/mcm,id:mp-568376} |
| RD_997170996842_000 | computation | Reference Data From Materials Project: {formula:Tc2P3,spaceGroup:P-1,id:mp-9895} |
| RD_997188101840_000 | computation | Reference Data From Materials Project: {formula:TbInIr,spaceGroup:P-62m,id:mp-22032} |
| RD_997206345769_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P31c,id:mp-540341} |
| RD_997207841367_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_262831495731_000 and ClusterEnergyAndForces_4atom_Si__TE_262831495731_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_997208550376_000 | computation | Reference Data From Materials Project: {formula:BaAg2(HgO2)2,spaceGroup:P4/nbm,id:mp-557862} |
| RD_997209002684_000 | computation | Reference Data From Materials Project: {formula:Ti2V3Cr(PO4)6,spaceGroup:R3,id:mp-763420} |
| RD_997216913320_000 | computation | Reference Data From Materials Project: {formula:MnSO3,spaceGroup:R-3,id:mp-566093} |
| RD_997220619249_000 | computation | Reference Data From Materials Project: {formula:LiPWCO7,spaceGroup:P2_1,id:mp-540005} |
| RD_997285900963_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-699371} |
| RD_997295232049_000 | computation | Reference Data From Materials Project: {formula:KNaTiO3,spaceGroup:C2/c,id:mp-560767} |
| RD_997301233686_000 | computation | Reference Data From Materials Project: {formula:Rb2Bi3F11,spaceGroup:P1,id:mp-675214} |
| RD_997306883786_000 | computation | Reference Data From Materials Project: {formula:ZrNi4Sn,spaceGroup:F-43m,id:mp-30807} |
| RD_997316151647_000 | computation | Reference Data From Materials Project: {formula:Si6Bi9O26,spaceGroup:P-3,id:mp-775315} |
| RD_997324838030_000 | computation | Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Cmcm,id:mp-765727} |
| RD_997331655329_000 | computation | Reference Data From Materials Project: {formula:EuCuO2,spaceGroup:R-3m,id:mp-13696} |
| RD_997335802303_000 | computation | Reference Data From Materials Project: {formula:LaBRh3,spaceGroup:Pm-3m,id:mp-3088} |
| RD_997340060542_000 | computation | Reference Data From Materials Project: {formula:PrAl22O34,spaceGroup:Pm,id:mp-765486} |
| RD_997344461267_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_754606127158_000 and ClusterEnergyAndForces_7atom_Si__TE_754606127158_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_997364673914_000 | computation | Reference Data From Materials Project: {formula:UMnO4,spaceGroup:Imcm,id:mp-19173} |
| RD_997368407366_000 | computation | Reference Data From Materials Project: {formula:Pr4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-14836} |
| RD_997369247346_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-600037} |
| RD_997374446513_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe2Co(PO4)6,spaceGroup:R3,id:mp-762278} |
| RD_997375879645_000 | computation | Reference Data From Materials Project: {formula:K2ZrS4,spaceGroup:Pcab,id:mp-560331} |
| RD_997377905190_000 | computation | Reference Data From Materials Project: {formula:La3Zn3Ge2SbO14,spaceGroup:P321,id:mp-672262} |
| RD_997387807378_000 | computation | Reference Data From Materials Project: {formula:LiCaSb,spaceGroup:Pmnb,id:mp-16264} |
| RD_997391935749_000 | computation | Reference Data From Materials Project: {formula:SrLi2Pb,spaceGroup:Fm-3m,id:mp-867174} |
| RD_997401483436_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe2O5,spaceGroup:P1,id:mp-775791} |
| RD_997406081685_000 | computation | Reference Data From Materials Project: {formula:CsPH3O4F,spaceGroup:Pbca,id:mp-542541} |
| RD_997417422026_000 | computation | FeNb in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_997445273729_000 | computation | Reference Data From Materials Project: {formula:Ba4ZrO6,spaceGroup:R-3c,id:mp-769391} |
| RD_997448637360_000 | computation | Reference Data From Materials Project: {formula:LuCdAg2,spaceGroup:Fm-3m,id:mp-865977} |
| RD_997473205657_000 | computation | Reference Data From Materials Project: {formula:Zn2Hg2OF6,spaceGroup:Fd-3m,id:mp-17972} |
| RD_997501187792_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlSi)2,spaceGroup:Immm,id:mp-9578} |
| RD_997510834692_000 | computation | Reference Data From Materials Project: {formula:TbNi4B,spaceGroup:P6/mmm,id:mp-12964} |
| RD_997516419431_000 | computation | Reference Data From Materials Project: {formula:SmClF,spaceGroup:P4/nmm,id:mp-608254} |
| RD_997516630028_000 | computation | Reference Data From Materials Project: {formula:NpAs,spaceGroup:Pm-3m,id:mp-20895} |
| RD_997523744674_000 | computation | Reference Data From Materials Project: {formula:CsBrO3,spaceGroup:R3m,id:mp-28873} |
| RD_997529686779_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Ccm2_1,id:mp-780868} |
| RD_997565540579_000 | computation | Reference Data From Materials Project: {formula:Mn5Te3O16,spaceGroup:P1,id:mp-771603} |
| RD_997579027668_000 | computation | Reference Data From Materials Project: {formula:Nd2AlNO3,spaceGroup:I4mm,id:mp-546679} |
| RD_997595478515_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:P6_3/mmc,id:mp-22211} |
| RD_997608138989_000 | computation | Reference Data From Materials Project: {formula:In2Si2Pb2O9,spaceGroup:P2_1nb,id:mp-542840} |
| RD_997610521869_000 | computation | Reference Data From Materials Project: {formula:Ca(Al4Co)2,spaceGroup:Pmcb,id:mp-17871} |
| RD_997613090098_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Pmnb,id:mp-741} |
| RD_997614228625_000 | computation | Reference Data From Materials Project: {formula:CaIn2Ir,spaceGroup:Pcmn,id:mp-20846} |
| RD_997617603419_000 | computation | Reference Data From Materials Project: {formula:YbSnRh,spaceGroup:P-62m,id:mp-11973} |
| RD_997620160067_000 | computation | Reference Data From Materials Project: {formula:Na3GaP8O23,spaceGroup:P4_132,id:mp-14390} |
| RD_997632485405_000 | computation | Reference Data From Materials Project: {formula:Sn4(PO4)3,spaceGroup:P6_3,id:mp-540395} |
| RD_997634206214_000 | computation | Reference Data From Materials Project: {formula:ZrPd,spaceGroup:Pm-3m,id:mp-13496} |
| RD_997635352729_000 | computation | Reference Data From Materials Project: {formula:NaMn2O4,spaceGroup:I4_1/amd,id:mp-764021} |
| RD_997649089874_000 | computation | Reference Data From Materials Project: {formula:TlP(HO2)2,spaceGroup:Pbcn,id:mp-643701} |
| RD_997654689186_000 | computation | Reference Data From Materials Project: {formula:K2Mo2O7,spaceGroup:P-1,id:mp-32046} |
| RD_997656605960_000 | computation | Reference Data From Materials Project: {formula:Mo8O23,spaceGroup:P2/c,id:mp-19540} |
| RD_997668267516_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_997668304094_000 | computation | LiS in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_997670846159_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)5,spaceGroup:P-1,id:mp-762165} |
| RD_997678778925_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:P6_1,id:mp-612740} |
| RD_997679348770_000 | computation | Reference Data From Materials Project: {formula:Ta2NbOs,spaceGroup:Fm-3m,id:mp-864639} |
| RD_997709035990_000 | computation | Reference Data From Materials Project: {formula:Mg10B16Ir19,spaceGroup:I-43m,id:mp-568548} |
| RD_997711632794_000 | computation | Reference Data From Materials Project: {formula:Rb2PtI6,spaceGroup:Fm-3m,id:mp-28110} |
| RD_997714422229_000 | computation | Reference Data From Materials Project: {formula:CsLuCdTe3,spaceGroup:Cmcm,id:mp-12492} |
| RD_997729455909_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_997733207666_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2Cu2S2O5,spaceGroup:I4/mmm,id:mp-505310} |
| RD_997740817144_000 | computation | Reference Data From Materials Project: {formula:Li4FeOF5,spaceGroup:P3_1,id:mp-775155} |
| RD_997768159926_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763067} |
| RD_997791971784_000 | computation | Reference Data From Materials Project: {formula:Li4VP2O9,spaceGroup:Pnma,id:mp-763472} |
| RD_997810623957_000 | computation | Reference Data From Materials Project: {formula:YbIn5Rh,spaceGroup:P4/mmm,id:mp-11100} |
| RD_997819546109_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fm-3m,id:mp-12093} |
| RD_997822962557_000 | computation | Reference Data From Materials Project: {formula:Pr(IO3)3,spaceGroup:P2_1/c,id:mp-556346} |
| RD_997855421117_000 | computation | Reference Data From Materials Project: {formula:In2Co3S2,spaceGroup:R-3m,id:mp-19804} |
| RD_997880807586_000 | computation | Reference Data From Materials Project: {formula:MnCu2Sb,spaceGroup:Fm-3m,id:mp-16320} |
| RD_997916558981_000 | computation | Reference Data From Materials Project: {formula:Tc3Ir,spaceGroup:P6_3/mmc,id:mp-862770} |
| RD_997923332648_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_997926345232_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:P2/m,id:mp-754540} |
| RD_997936428913_000 | computation | Reference Data From Materials Project: {formula:Li8FeO6,spaceGroup:Ccm2_1,id:mp-763305} |
| RD_997943553485_000 | computation | Reference Data From Materials Project: {formula:Cs(OsO3)2,spaceGroup:Fd-3m,id:mp-559998} |
| RD_997947039851_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-762178} |
| RD_997952350958_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:C2/m,id:mp-778539} |
| RD_997972557407_000 | computation | Reference Data From Materials Project: {formula:Sr20Fe3Co7(MoO6)10,spaceGroup:P1,id:mp-744266} |
| RD_997973521248_000 | computation | Reference Data From Materials Project: {formula:Sr3InRhO6,spaceGroup:R-3c,id:mp-669389} |
| RD_997983579316_000 | computation | Reference Data From Materials Project: {formula:Pr27Se40,spaceGroup:P1,id:mp-684619} |
| RD_997985235226_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780234} |
| RD_998010827832_000 | computation | Reference Data From Materials Project: {formula:NaAl6Fe3Si6B3O30F,spaceGroup:R3m,id:mp-24954} |
| RD_998015080746_000 | computation | Reference Data From Materials Project: {formula:ErSnPt2,spaceGroup:P6_3/mmc,id:mp-30611} |
| RD_998019777250_000 | computation | Reference Data From Materials Project: {formula:Zn(Mo4O5)2,spaceGroup:I4_1md,id:mp-505394} |
| RD_998026555657_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-853234} |
| RD_998032283291_000 | computation | Reference Data From Materials Project: {formula:ReH8(Br3N)2,spaceGroup:Fm-3m,id:mp-505791} |
| RD_998040610609_000 | computation | Reference Data From Materials Project: {formula:Ho2Co17,spaceGroup:P6_3/mmc,id:mp-1023} |
| RD_998053525393_000 | computation | Reference Data From Materials Project: {formula:KLi2(HO)3,spaceGroup:P2_1/m,id:mp-23945} |
| RD_998077947338_000 | computation | Reference Data From Materials Project: {formula:Cs5Sb8,spaceGroup:P2_1/c,id:mp-628742} |
| RD_998088041681_000 | computation | Reference Data From Materials Project: {formula:Na2TmPCO7,spaceGroup:P2_1/m,id:mp-767566} |
| RD_998088623202_000 | computation | Reference Data From Materials Project: {formula:Li3CaMnN3,spaceGroup:R-3,id:mp-569112} |
| RD_998113662126_000 | computation | Reference Data From Materials Project: {formula:Ba2HoSbO6,spaceGroup:Fm-3m,id:mp-6687} |
| RD_998138691266_000 | computation | Reference Data From Materials Project: {formula:FeCoPO5,spaceGroup:Pmnb,id:mp-548505} |
| RD_998138821020_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:Pbcn,id:mp-672958} |
| RD_998149899187_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pna2_1,id:mp-770522} |
| RD_998161944879_000 | computation | Reference Data From Materials Project: {formula:Rb2NaErF6,spaceGroup:Fm-3m,id:mp-13815} |
| RD_998174709103_000 | computation | Reference Data From Materials Project: {formula:KNbS2,spaceGroup:P6_3/mmc,id:mp-7938} |
| RD_998180313655_000 | computation | Reference Data From Materials Project: {formula:Co2(SO4)3,spaceGroup:Pbcn,id:mp-771299} |
| RD_998182343112_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)3,spaceGroup:Imma,id:mp-775340} |
| RD_998205829377_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(BO2)5,spaceGroup:P2_1/c,id:mp-772440} |
| RD_998213767527_000 | computation | Reference Data From Materials Project: {formula:KUI3O11,spaceGroup:Pcab,id:mp-554888} |
| RD_998226734893_000 | computation | Reference Data From Materials Project: {formula:Tl3PdCl5,spaceGroup:Pbca,id:mp-29460} |
| RD_998230944965_000 | computation | Reference Data From Materials Project: {formula:KAg3As2S5,spaceGroup:Pcmn,id:mp-561304} |
| RD_998234719101_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P2_1/c,id:mp-764136} |
| RD_998242921137_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co2Sn3O16,spaceGroup:P1,id:mp-775520} |
| RD_998260478040_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_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_998283103878_000 | computation | Reference Data From Materials Project: {formula:YbLiO2,spaceGroup:I4_1/amd,id:mp-8390} |
| RD_998285622505_000 | computation | Reference Data From Materials Project: {formula:Li6Ti15Co3O32,spaceGroup:R3m,id:mp-773974} |
| RD_998307415501_000 | computation | Reference Data From Materials Project: {formula:EuSr2Nb(CuO4)2,spaceGroup:I4/mcm,id:mp-16786} |
| RD_998309367687_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776337} |
| RD_998316788255_000 | computation | Reference Data From Materials Project: {formula:Cr2N,spaceGroup:P-31m,id:mp-8780} |
| RD_998319413652_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_998324332812_000 | computation | Reference Data From Materials Project: {formula:AsSe3(NF3)2,spaceGroup:P-1,id:mp-556763} |
| RD_998327778470_000 | computation | Reference Data From Materials Project: {formula:Ba2AlInO5,spaceGroup:P6_3/mmc,id:mp-556282} |
| RD_998346956721_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P-1,id:mp-773941} |
| RD_998351841007_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:F-43m,id:mp-2534} |
| RD_998364206299_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:C2,id:mp-634805} |
| RD_998373979988_000 | computation | Reference Data From Materials Project: {formula:NdNi(BO2)5,spaceGroup:P2_1/c,id:mp-19520} |
| RD_998375551830_000 | computation | Reference Data From Materials Project: {formula:KScO2,spaceGroup:R-3m,id:mp-8188} |
| RD_998375843605_000 | computation | Reference Data From Materials Project: {formula:Li2FeOF3,spaceGroup:C2/m,id:mp-780824} |
| RD_998381352457_000 | computation | Reference Data From Materials Project: {formula:NdTl(MoO4)2,spaceGroup:P4/nnc,id:mp-604498} |
| RD_998382232615_000 | computation | Reference Data From Materials Project: {formula:LuCuSn,spaceGroup:P6_3mc,id:mp-13200} |
| RD_998397939048_000 | computation | Reference Data From Materials Project: {formula:Th(TiH3)2,spaceGroup:P6_3/mmc,id:mp-24725} |
| RD_998416054296_000 | computation | Reference Data From Materials Project: {formula:K(TeO3)2,spaceGroup:C2/m,id:mp-561973} |
| RD_998434880939_000 | computation | Reference Data From Materials Project: {formula:KNaLi2(SO4)2,spaceGroup:P2_12_12_1,id:mp-14484} |
| RD_998439185738_000 | computation | Reference Data From Materials Project: {formula:PmGaAu2,spaceGroup:Fm-3m,id:mp-862905} |
| RD_998473059946_000 | computation | Reference Data From Materials Project: {formula:RbMnF3,spaceGroup:Pm-3m,id:mp-558749} |
| RD_998475523096_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P2/m,id:mp-674328} |
| RD_998489329996_000 | computation | Reference Data From Materials Project: {formula:K5Ag2(AsSe3)3,spaceGroup:Pnma,id:mp-570836} |
| RD_998493415393_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:P1,id:mp-625964} |
| RD_998497698788_000 | computation | Reference Data From Materials Project: {formula:V4P2O13,spaceGroup:P1,id:mp-768034} |
| RD_998504898585_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(SbO5)2,spaceGroup:P-1,id:mp-771439} |
| RD_998511938309_000 | computation | Reference Data From Materials Project: {formula:Cs2VAgS4,spaceGroup:Fddd,id:mp-8684} |
| RD_998519666783_000 | computation | Reference Data From Materials Project: {formula:Cd2GeO4,spaceGroup:Pcmn,id:mp-3917} |
| RD_998524251752_000 | computation | Reference Data From Materials Project: {formula:ScTc3,spaceGroup:Fm-3m,id:mp-867262} |
| RD_998544373726_000 | computation | Reference Data From Materials Project: {formula:PrZn,spaceGroup:Pm-3m,id:mp-460} |
| RD_998585549661_000 | computation | Reference Data From Materials Project: {formula:Ti2TcRu,spaceGroup:Fm-3m,id:mp-865650} |
| RD_998595128419_000 | computation | Reference Data From Materials Project: {formula:Al(MoS2)4,spaceGroup:R3m,id:mp-554868} |
| RD_998598447137_000 | computation | Reference Data From Materials Project: {formula:YbV4O8,spaceGroup:P-1,id:mp-690170} |
| RD_998617072507_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe2O5,spaceGroup:P-1,id:mp-769668} |
| RD_998649395970_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_998683013200_000 | computation | Reference Data From Materials Project: {formula:Ru3W,spaceGroup:P6_3/mmc,id:mp-862655} |
| RD_998685684342_000 | computation | Reference Data From Materials Project: {formula:Na2ZnGe,spaceGroup:Cmcm,id:mp-13520} |
| RD_998693836893_000 | computation | Reference Data From Materials Project: {formula:Th2Ta6O19,spaceGroup:P6_3/mcm,id:mp-9275} |
| RD_998696746908_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_998699980939_000 | computation | Reference Data From Materials Project: {formula:Na9Mn21O40,spaceGroup:C2,id:mp-764260} |
| RD_998722714108_000 | computation | Reference Data From Materials Project: {formula:Li11V16O32,spaceGroup:P1,id:mp-762453} |
| RD_998723575606_000 | computation | Reference Data From Materials Project: {formula:Te(HO2)2,spaceGroup:Pc,id:mp-625526} |
| RD_998729577324_000 | computation | Reference Data From Materials Project: {formula:GeI4,spaceGroup:Pa3,id:mp-23266} |
| RD_998762151793_000 | computation | Reference Data From Materials Project: {formula:Mn3NiO8,spaceGroup:P4_332,id:mp-778304} |
| RD_998765452031_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5FeO12,spaceGroup:C2/m,id:mp-766742} |
| RD_998796471628_000 | computation | Reference Data From Materials Project: {formula:ErHCl,spaceGroup:R-3m,id:mp-24051} |
| RD_998799348210_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1/c,id:mp-767590} |
| RD_998800154582_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pmnb,id:mp-963} |
| RD_998810642253_000 | computation | Reference Data From Materials Project: {formula:YCdHg2,spaceGroup:Fm-3m,id:mp-865525} |
| RD_998811871996_000 | computation | Reference Data From Materials Project: {formula:MnSeO4,spaceGroup:Pcmn,id:mp-25050} |
| RD_998846884874_000 | computation | Reference Data From Materials Project: {formula:CeZn11,spaceGroup:I4_1/amd,id:mp-640370} |
| RD_998878150906_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P-3m1,id:mp-763051} |
| RD_998895006743_000 | computation | Reference Data From Materials Project: {formula:YSe,spaceGroup:Fm-3m,id:mp-2637} |
| RD_998906705205_000 | computation | Reference Data From Materials Project: {formula:Na2Se,spaceGroup:Fm-3m,id:mp-1266} |
| RD_998916700196_000 | computation | Reference Data From Materials Project: {formula:BaLiH3,spaceGroup:Pm-3m,id:mp-23818} |
| RD_998933022018_000 | computation | Reference Data From Materials Project: {formula:Sm4U2O11,spaceGroup:C2,id:mp-756152} |
| RD_998941721080_000 | computation | Reference Data From Materials Project: {formula:GdN,spaceGroup:Fm-3m,id:mp-940} |
| RD_998942771429_000 | computation | Reference Data From Materials Project: {formula:H7NF4,spaceGroup:R3c,id:mp-28123} |
| RD_998966296315_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-849485} |
| RD_998993481284_000 | computation | CaO in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_998994472355_000 | computation | Reference Data From Materials Project: {formula:SbAsF8,spaceGroup:P2_1/m,id:mp-27317} |
| RD_999009791332_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-15799} |
| RD_999023443351_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680094} |
| RD_999028063769_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2Cl5O6,spaceGroup:C2/m,id:mp-556820} |
| RD_999042713513_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3/mmc,id:mp-13178} |
| RD_999068857561_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-765905} |
| RD_999103105922_000 | computation | Reference Data From Materials Project: {formula:YCd3,spaceGroup:Fm-3m,id:mp-571059} |
| RD_999115455174_000 | computation | Reference Data From Materials Project: {formula:Mn2Tl2O7,spaceGroup:Fd-3m,id:mp-25554} |
| RD_999135934486_000 | computation | Reference Data From Materials Project: {formula:Ca3B6(H4O5)4,spaceGroup:C2/c,id:mp-707129} |
| RD_999136603663_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O6,spaceGroup:Ccme,id:mp-773276} |
| RD_999147022439_000 | computation | Reference Data From Materials Project: {formula:Li32Ti13Cr3O48,spaceGroup:P1,id:mp-777983} |
| RD_999165933132_000 | computation | Reference Data From Materials Project: {formula:Hg3PClO4,spaceGroup:P2_13,id:mp-558585} |
| RD_999165965161_000 | computation | Reference Data From Materials Project: {formula:NaV5O8,spaceGroup:P4_332,id:mp-775626} |
| RD_999168235796_000 | computation | Reference Data From Materials Project: {formula:H8W3Se(NO6)2,spaceGroup:P6_3mc,id:mp-25729} |
| RD_999169632467_000 | computation | Reference Data From Materials Project: {formula:SbSe5F6,spaceGroup:P2_1/c,id:mp-667742} |
| RD_999193480118_000 | computation | Reference Data From Materials Project: {formula:Cu2NiSn,spaceGroup:Fm-3m,id:mp-4367} |
| RD_999196880595_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn3(TeO8)2,spaceGroup:Cm,id:mp-772482} |
| RD_999211883261_000 | computation | Reference Data From Materials Project: {formula:Na6Ge2S7,spaceGroup:C2/c,id:mp-27752} |
| RD_999226725654_000 | computation | Reference Data From Materials Project: {formula:KNaCu3S3O13,spaceGroup:C2/c,id:mp-554726} |
| RD_999236632466_000 | computation | Reference Data From Materials Project: {formula:HoInPd2,spaceGroup:Fm-3m,id:mp-861654} |
| RD_999257011432_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_12_12_1,id:mp-777252} |
| RD_999289332800_000 | computation | Reference Data From Materials Project: {formula:NaPaO3,spaceGroup:Pm-3m,id:mp-865120} |
| RD_999292914754_000 | computation | Reference Data From Materials Project: {formula:La3Al5O12,spaceGroup:Ia-3d,id:mp-780432} |
| RD_999293630469_000 | computation | Reference Data From Materials Project: {formula:MgH4S2O9,spaceGroup:P2_1/c,id:mp-24464} |
| RD_999301900101_000 | computation | Reference Data From Materials Project: {formula:TiTl2F6,spaceGroup:P-3m1,id:mp-10402} |
| RD_999306330393_000 | computation | Reference Data From Materials Project: {formula:LiCaAlF6,spaceGroup:P-31c,id:mp-6134} |
| RD_999348418663_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Fm-3m,id:mp-1876} |
| RD_999414345051_000 | computation | Reference Data From Materials Project: {formula:K3IO,spaceGroup:Pm-3m,id:mp-28171} |
| RD_999416272704_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P2_1/c,id:mp-763085} |
| RD_999416980608_000 | computation | As 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_999426928568_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767342} |
| RD_999440443609_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_999440647289_000 | computation | Ba 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_999451657740_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-626725} |
| RD_999459000641_000 | computation | Reference Data From Materials Project: {formula:AlBr4,spaceGroup:Fm-3c,id:mp-39008} |
| RD_999470662142_000 | computation | Reference Data From Materials Project: {formula:Sc3Al,spaceGroup:P6_3/mmc,id:mp-862259} |
| RD_999477263765_000 | computation | Reference Data From Materials Project: {formula:NdPH5CO7,spaceGroup:P-1,id:mp-556305} |
| RD_999479381915_000 | computation | Reference Data From Materials Project: {formula:TlInTe2,spaceGroup:I4/mcm,id:mp-22791} |
| RD_999496652767_000 | computation | Reference Data From Materials Project: {formula:In2(Se2O5)3,spaceGroup:Pc,id:mp-30325} |
| RD_999496844517_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:P2_12_12_1,id:mp-779355} |
| RD_999498970253_000 | computation | Reference Data From Materials Project: {formula:Np3In,spaceGroup:Pm-3m,id:mp-607223} |
| RD_999515839028_000 | computation | Reference Data From Materials Project: {formula:ErCrO4,spaceGroup:I4_1/amd,id:mp-19240} |
| RD_999516368651_000 | computation | Reference Data From Materials Project: {formula:Ba2SmMoO6,spaceGroup:Fm-3m,id:mp-19258} |
| RD_999518577754_000 | computation | Reference Data From Materials Project: {formula:Nd4Os6O19,spaceGroup:I23,id:mp-541640} |
| RD_999523255760_000 | computation | Reference Data From Materials Project: {formula:Tb(NiB)2,spaceGroup:C2/c,id:mp-30333} |
| RD_999534128546_000 | computation | Reference Data From Materials Project: {formula:KRuF6,spaceGroup:R-3m,id:mp-8013} |
| RD_999538972183_000 | computation | Reference Data From Materials Project: {formula:CePIr,spaceGroup:I4_1md,id:mp-12920} |
| RD_999541739530_000 | computation | Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Pnma,id:mp-765850} |
| RD_999565508247_000 | computation | Reference Data From Materials Project: {formula:LiGaI4,spaceGroup:P2_1/c,id:mp-567967} |
| RD_999575372595_000 | computation | Reference Data From Materials Project: {formula:Na10CaSn12,spaceGroup:I-43m,id:mp-30252} |
| RD_999578614899_000 | computation | Reference Data From Materials Project: {formula:Nb7(B2C)3,spaceGroup:Cmmm,id:mp-29982} |
| RD_999578782809_000 | computation | Reference Data From Materials Project: {formula:HoInIr,spaceGroup:P-62m,id:mp-13525} |
| RD_999582700599_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:Pbca,id:mp-849288} |
| RD_999584464482_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4In3,spaceGroup:Fm-3m,id:mp-642031} |
| RD_999594473322_000 | computation | Reference Data From Materials Project: {formula:Mn3Ni(PO4)4,spaceGroup:Pm,id:mp-771982} |
| RD_999611083177_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_999641413529_000 | computation | Reference Data From Materials Project: {formula:KAcTe2,spaceGroup:Fm-3m,id:mp-863710} |
| RD_999647207058_000 | computation | Reference Data From Materials Project: {formula:Nb5Pt3O,spaceGroup:P6_3/mcm,id:mp-17525} |
| RD_999647402040_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd3H6S3O16,spaceGroup:Cmc2_1,id:mp-542567} |
| RD_999653735767_000 | computation | Reference Data From Materials Project: {formula:Sr3Ta6(Si2O13)2,spaceGroup:P-62m,id:mp-17103} |
| RD_999661708772_000 | computation | Reference Data From Materials Project: {formula:CrFeO4,spaceGroup:Cmcm,id:mp-769978} |
| RD_999662688314_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-13456} |
| RD_999665983286_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_999669567473_000 | computation | Reference Data From Materials Project: {formula:KMn6P7O24,spaceGroup:P2_1/m,id:mp-19562} |
| RD_999675520663_000 | computation | Reference Data From Materials Project: {formula:CsLiSO4,spaceGroup:P2_1/c,id:mp-6726} |
| RD_999685742866_000 | computation | Reference Data From Materials Project: {formula:NbBi4ClO8,spaceGroup:Pbcn,id:mp-23630} |
| RD_999699214817_000 | computation | Reference Data From Materials Project: {formula:KCdF3,spaceGroup:Pnam,id:mp-9628} |
| RD_999716963714_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(PO4)12,spaceGroup:P1,id:mp-776668} |
| RD_999785787531_000 | computation | Reference Data From Materials Project: {formula:Cs4K2Si2CuO8,spaceGroup:P4_2/mnm,id:mp-628617} |
| RD_999786676737_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_999798873657_000 | computation | Reference Data From Materials Project: {formula:CuH18C4N10(ClO)2,spaceGroup:P-1,id:mp-721789} |
| RD_999812239329_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:P6_3mc,id:mp-2562} |
| RD_999812953329_000 | computation | Reference Data From Materials Project: {formula:Nb6Co16Ge7,spaceGroup:Fm-3m,id:mp-580140} |
| RD_999821659154_000 | computation | Reference Data From Materials Project: {formula:Na2H6Pt,spaceGroup:Fm-3m,id:mp-690785} |
| RD_999846262638_000 | computation | Reference Data From Materials Project: {formula:Zr3O,spaceGroup:R32,id:mp-561418} |
| RD_999849349637_000 | computation | Reference Data From Materials Project: {formula:ErNbOs2,spaceGroup:Fm-3m,id:mp-866026} |
| RD_999852769489_000 | computation | Reference Data From Materials Project: {formula:SiTe2Os,spaceGroup:Fm-3m,id:mp-631362} |
| RD_999867514477_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn3Cr3O16,spaceGroup:Cm,id:mp-771540} |
| RD_999881754316_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:Pbcm,id:mp-778062} |
| RD_999901574625_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_999937712847_000 | computation | Reference Data From Materials Project: {formula:Rb5CeCo2(NO2)12,spaceGroup:Pn3,id:mp-705119} |
| RD_999968660815_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_999984936526_000 | computation | Reference Data From Materials Project: {formula:MnV2O4,spaceGroup:Pbnm,id:mp-769940} |
| RD_999995603531_000 | computation | Reference Data From Materials Project: {formula:Li2V2CoO6,spaceGroup:Ccme,id:mp-773393} |