An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_085765279085_000 | computation | Reference Data From Materials Project: {formula:LiSm2Ru,spaceGroup:Fm-3m,id:mp-865708} |
| RD_085807720638_000 | computation | Reference Data From Materials Project: {formula:PuB,spaceGroup:Fm-3m,id:mp-2765} |
| RD_085858652119_000 | computation | Reference Data From Materials Project: {formula:SmB2Rh3,spaceGroup:P6/mmm,id:mp-2947} |
| RD_085864795964_000 | computation | Reference Data From Materials Project: {formula:LaH24C3N3(Cl2O)3,spaceGroup:Pmcn,id:mp-600190} |
| RD_085867392369_000 | computation | Reference Data From Materials Project: {formula:Na2InPCO7,spaceGroup:P2_1/m,id:mp-767521} |
| RD_085871221834_000 | computation | Reference Data From Materials Project: {formula:CoSn2H12(OF)6,spaceGroup:P-1,id:mp-601403} |
| RD_085875580310_000 | computation | Reference Data From Materials Project: {formula:MgNi3C,spaceGroup:Pm-3m,id:mp-10700} |
| RD_085883023923_000 | computation | Reference Data From Materials Project: {formula:Na3MoNO3,spaceGroup:P2_1nm,id:mp-19105} |
| RD_085884324352_000 | computation | Reference Data From Materials Project: {formula:V9PO25,spaceGroup:I-4,id:mp-769551} |
| RD_085910181000_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:P1,id:mp-776933} |
| RD_085920011912_000 | computation | Reference Data From Materials Project: {formula:B2W,spaceGroup:P6/mmm,id:mp-10144} |
| RD_085920543276_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1,id:mp-540484} |
| RD_085932490297_000 | computation | Reference Data From Materials Project: {formula:NaTiS2,spaceGroup:P-3m1,id:mp-752947} |
| RD_085949214973_000 | computation | Reference Data From Materials Project: {formula:UPd3,spaceGroup:P6_3/mmc,id:mp-30841} |
| RD_085973217951_000 | computation | Reference Data From Materials Project: {formula:SrFe3P3O13,spaceGroup:P2_1/m,id:mp-704109} |
| RD_085981468540_000 | computation | Reference Data From Materials Project: {formula:FeWN2,spaceGroup:P6_3/mmc,id:mp-29076} |
| RD_085981944220_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_085982427118_000 | computation | Reference Data From Materials Project: {formula:GdAgGe,spaceGroup:P-62m,id:mp-9341} |
| RD_085986030579_000 | computation | Reference Data From Materials Project: {formula:TiCu,spaceGroup:Pm-3m,id:mp-11364} |
| RD_085991817753_000 | computation | Reference Data From Materials Project: {formula:Yb8Si11,spaceGroup:Imm2,id:mp-640566} |
| RD_085994326475_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:I4/mmm,id:mp-25229} |
| RD_086003153820_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru2O7,spaceGroup:Fd-3m,id:mp-505552} |
| RD_086011943247_000 | computation | Reference Data From Materials Project: {formula:Mn2AlRe,spaceGroup:Fm-3m,id:mp-864989} |
| RD_086014087252_000 | computation | Reference Data From Materials Project: {formula:Ag3Pt,spaceGroup:Pm-3m,id:mp-12065} |
| RD_086019839550_000 | computation | Reference Data From Materials Project: {formula:Zr4Co7Ge6,spaceGroup:Im-3m,id:mp-18135} |
| RD_086046344679_000 | computation | Reference Data From Materials Project: {formula:Sr2YGaCu2O7,spaceGroup:I2cm,id:mp-556575} |
| RD_086062619117_000 | computation | Reference Data From Materials Project: {formula:Nd8AlSi3(NO5)3,spaceGroup:P1,id:mp-677348} |
| RD_086066972850_000 | computation | AlPd in AFLOW crystal prototype AB_hR26_148_a2f_b2f (PdAl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_086070921451_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Na, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-974558) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_086103497205_000 | computation | Reference Data From Materials Project: {formula:Pr2MgTl,spaceGroup:Fm-3m,id:mp-861505} |
| RD_086105833998_000 | computation | Reference Data From Materials Project: {formula:Bi3(TeCl5)2,spaceGroup:P-1,id:mp-623135} |
| RD_086118540237_000 | computation | Reference Data From Materials Project: {formula:Tm(HO)3,spaceGroup:P2_1/c,id:mp-754355} |
| RD_086118846100_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571583} |
| RD_086133272901_000 | computation | Reference Data From Materials Project: {formula:Na3NO2,spaceGroup:P4_2/mnm,id:mp-674382} |
| RD_086145138759_000 | computation | Reference Data From Materials Project: {formula:Cu7As6Se13,spaceGroup:R3,id:mp-540665} |
| RD_086148262158_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn2O5,spaceGroup:C2,id:mp-770961} |
| RD_086155201118_000 | computation | Reference Data From Materials Project: {formula:Y(TiGa2)2,spaceGroup:I4/mmm,id:mp-11445} |
| RD_086162357767_000 | computation | Reference Data From Materials Project: {formula:Lu2NiOs,spaceGroup:Fm-3m,id:mp-865334} |
| RD_086182674310_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086193327833_000 | computation | Reference Data From Materials Project: {formula:GaS,spaceGroup:P6_3/mmc,id:mp-556742} |
| RD_086200600674_000 | computation | Reference Data From Materials Project: {formula:Cs(BH)3,spaceGroup:Fm-3m,id:mp-23951} |
| RD_086220359283_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pbca,id:mp-779940} |
| RD_086221538523_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P-31m,id:mp-757074} |
| RD_086221686104_000 | computation | Reference Data From Materials Project: {formula:Dy2Mn2O7,spaceGroup:Fd-3m,id:mp-779967} |
| RD_086248678104_000 | computation | Reference Data From Materials Project: {formula:NaCa2Mg2V3O12,spaceGroup:I4_1/acd,id:mp-706239} |
| RD_086279391699_000 | computation | Reference Data From Materials Project: {formula:V3Zn7H3SO19,spaceGroup:P6_3mc,id:mp-763657} |
| RD_086295918972_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:P6/mmm,id:mp-570950} |
| RD_086299697822_000 | computation | Reference Data From Materials Project: {formula:PrMnSi,spaceGroup:P4/nmm,id:mp-20333} |
| RD_086301798959_000 | computation | NO in AFLOW crystal prototype AB_mP8_14_e_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_086308611368_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:P2_1/c,id:mp-756821} |
| RD_086311981705_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_086324246050_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:Pn2_1a,id:mp-764327} |
| RD_086338222804_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_086342926614_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr3O8,spaceGroup:P4_332,id:mp-868821} |
| RD_086358096806_000 | computation | Reference Data From Materials Project: {formula:LiFeCo3O8,spaceGroup:R-3m,id:mp-763089} |
| RD_086389215119_000 | computation | Reference Data From Materials Project: {formula:Ni2H,spaceGroup:P-3m1,id:mp-753890} |
| RD_086395891154_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-781594} |
| RD_086412030659_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780813} |
| RD_086418747565_000 | computation | Reference Data From Materials Project: {formula:NdSbPt,spaceGroup:P6_3mc,id:mp-15839} |
| RD_086420135880_000 | computation | HO in AFLOW crystal prototype A2B_aP36_1_24a_12a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_086424111926_000 | computation | Reference Data From Materials Project: {formula:Ba5As3,spaceGroup:P6_3/mcm,id:mp-10045} |
| RD_086440683028_000 | computation | Reference Data From Materials Project: {formula:Li12Nb14ZnO42,spaceGroup:P1,id:mp-759244} |
| RD_086450788309_000 | computation | Reference Data From Materials Project: {formula:V2Co2O7,spaceGroup:P2_1/c,id:mp-547693} |
| RD_086464456930_000 | computation | Reference Data From Materials Project: {formula:LiTmAu2,spaceGroup:Fm-3m,id:mp-861664} |
| RD_086466999785_000 | computation | Reference Data From Materials Project: {formula:LiMgSnAu,spaceGroup:F-43m,id:mp-7554} |
| RD_086500256413_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P3m1,id:mp-766864} |
| RD_086500591981_000 | computation | Reference Data From Materials Project: {formula:Rb2UBr6,spaceGroup:Fm-3m,id:mp-567573} |
| RD_086501827969_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_738775981002_000 and ClusterEnergyAndForces_6atom_Si__TE_738775981002_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_086504042279_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_086514826548_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:P2_1/c,id:mp-19061} |
| RD_086519173369_000 | computation | Reference Data From Materials Project: {formula:Al(SeCl2)2,spaceGroup:Pmcb,id:mp-574529} |
| RD_086520609640_000 | computation | Reference Data From Materials Project: {formula:NaNO2,spaceGroup:Imm2,id:mp-2964} |
| RD_086530044453_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P1,id:mp-763211} |
| RD_086549477562_000 | computation | Reference Data From Materials Project: {formula:HfVGe,spaceGroup:I4/mmm,id:mp-10312} |
| RD_086551601174_000 | computation | Reference Data From Materials Project: {formula:Li2BPd3,spaceGroup:P4_332,id:mp-20657} |
| RD_086553908582_000 | computation | Reference Data From Materials Project: {formula:GdCo4B,spaceGroup:P6/mmm,id:mp-13268} |
| RD_086564757495_000 | computation | Reference Data From Materials Project: {formula:La3BCCl3,spaceGroup:P2_1/m,id:mp-571135} |
| RD_086568618244_000 | computation | Reference Data From Materials Project: {formula:KTeHOF4,spaceGroup:P2_1,id:mp-555202} |
| RD_086571672686_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086579599263_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:P1,id:mp-676121} |
| RD_086579715220_000 | computation | Reference Data From Materials Project: {formula:Mn2H30C9N3Cl7,spaceGroup:P6_3mc,id:mp-568698} |
| RD_086584717546_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086585222440_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086586089622_000 | computation | Reference Data From Materials Project: {formula:YbMgSi,spaceGroup:Pnma,id:mp-864619} |
| RD_086595456170_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P1,id:mp-781013} |
| RD_086615489805_000 | computation | Reference Data From Materials Project: {formula:CrI2,spaceGroup:Cmc2_1,id:mp-567687} |
| RD_086621578525_000 | computation | Reference Data From Materials Project: {formula:CeTe2,spaceGroup:P4/nmm,id:mp-505536} |
| RD_086623360944_000 | computation | Reference Data From Materials Project: {formula:Co2P3O10,spaceGroup:P2_1/m,id:mp-25658} |
| RD_086623724721_000 | computation | Reference Data From Materials Project: {formula:NiH12(ClO6)2,spaceGroup:Pa3,id:mp-744217} |
| RD_086624649444_000 | computation | Reference Data From Materials Project: {formula:MgCu2,spaceGroup:Fd-3m,id:mp-1038} |
| RD_086628793500_000 | computation | Reference Data From Materials Project: {formula:Na2LiAu3,spaceGroup:P6_3/mmc,id:mp-12815} |
| RD_086653173153_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:P2/c,id:mp-762864} |
| RD_086656705067_000 | computation | Reference Data From Materials Project: {formula:La2SiO5,spaceGroup:P2_1/c,id:mp-5152} |
| RD_086674005432_000 | computation | Reference Data From Materials Project: {formula:Li5CuHO4,spaceGroup:Pnma,id:mp-758945} |
| RD_086677276366_000 | computation | Reference Data From Materials Project: {formula:Yb4Ge6Ir7,spaceGroup:Im-3m,id:mp-17578} |
| RD_086690987767_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086716552251_000 | computation | Reference Data From Materials Project: {formula:HoGaO3,spaceGroup:Pbnm,id:mp-755416} |
| RD_086731090475_000 | computation | Reference Data From Materials Project: {formula:Tm4InRh,spaceGroup:F-43m,id:mp-582278} |
| RD_086731484535_000 | computation | Reference Data From Materials Project: {formula:K4Sb2O3,spaceGroup:P6_3mc,id:mp-29696} |
| RD_086752803887_000 | computation | Reference Data From Materials Project: {formula:USeO,spaceGroup:P4/nmm,id:mp-3217} |
| RD_086790925889_000 | computation | Reference Data From Materials Project: {formula:Li6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767847} |
| RD_086816535027_000 | computation | Reference Data From Materials Project: {formula:H4C7O,spaceGroup:P2_1/c,id:mp-30184} |
| RD_086821032311_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-752419} |
| RD_086835633909_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:Im-3m,id:mp-1} |
| RD_086842318516_000 | computation | Reference Data From Materials Project: {formula:K2Ge8O17,spaceGroup:Pmnb,id:mp-4698} |
| RD_086852422606_000 | computation | Reference Data From Materials Project: {formula:Nb2Bi2PbO9,spaceGroup:Ccm2_1,id:mp-583454} |
| RD_086855806571_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571595} |
| RD_086875703202_000 | computation | Ga in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_086889204052_000 | computation | SiTi in AFLOW crystal prototype A2B_oF24_70_e_a (TiSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_086904139175_000 | computation | Reference Data From Materials Project: {formula:Tm2CdIn,spaceGroup:Fm-3m,id:mp-865302} |
| RD_086910590119_000 | computation | Reference Data From Materials Project: {formula:Li2InIr,spaceGroup:F-43m,id:mp-31443} |
| RD_086921313811_000 | computation | Reference Data From Materials Project: {formula:Nd3(CuSn)4,spaceGroup:Immm,id:mp-864792} |
| RD_086928749223_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-761670} |
| RD_086947623011_000 | computation | Reference Data From Materials Project: {formula:SmHoMg2,spaceGroup:Fm-3m,id:mp-867130} |
| RD_086948873697_000 | computation | Reference Data From Materials Project: {formula:Cu2WS4,spaceGroup:I-42m,id:mp-557373} |
| RD_086968436643_000 | computation | Reference Data From Materials Project: {formula:Ge(SF6)2,spaceGroup:Pmnn,id:mp-28291} |
| RD_086975929356_000 | computation | FeTi 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_086978719260_000 | computation | CSi in AFLOW crystal prototype AB_hP8_186_ab_ab (Moissanite-4H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_086987633412_000 | computation | Reference Data From Materials Project: {formula:ZrB12,spaceGroup:Fm-3m,id:mp-1084} |
| RD_086998524189_000 | computation | Reference Data From Materials Project: {formula:LiGdGe,spaceGroup:P-62m,id:mp-14210} |
| RD_087007605289_000 | computation | Reference Data From Materials Project: {formula:Mg3(PO4)2,spaceGroup:P2_1/c,id:mp-560623} |
| RD_087010721338_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3O,spaceGroup:Fd-3m,id:mp-540851} |
| RD_087060835497_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P-1,id:mp-765774} |
| RD_087066293721_000 | computation | Reference Data From Materials Project: {formula:Tm(HO)3,spaceGroup:P2_1/c,id:mp-780425} |
| RD_087078925352_000 | computation | Reference Data From Materials Project: {formula:Mn3(P3Pd10)2,spaceGroup:Fm-3m,id:mp-5979} |
| RD_087081122604_000 | computation | Reference Data From Materials Project: {formula:CaAs2(XeF5)4,spaceGroup:P2_1,id:mp-557180} |
| RD_087093253515_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_087097885813_000 | computation | Reference Data From Materials Project: {formula:Yb2SrS4,spaceGroup:I-42d,id:mp-675445} |
| RD_087113332655_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:Pm-3m,id:mp-755300} |
| RD_087119850595_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-762646} |
| RD_087121483293_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:P1,id:mp-762527} |
| RD_087131538480_000 | computation | Reference Data From Materials Project: {formula:Al8Mo3,spaceGroup:C2/m,id:mp-2733} |
| RD_087153690980_000 | computation | CoPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_087155407913_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P-1,id:mp-770013} |
| RD_087167104079_000 | computation | Reference Data From Materials Project: {formula:Li13Ti28O56,spaceGroup:R3,id:mp-774263} |
| RD_087176597434_000 | computation | Reference Data From Materials Project: {formula:NdH12C2N7O13,spaceGroup:P2_1/c,id:mp-707366} |
| RD_087177605566_000 | computation | Reference Data From Materials Project: {formula:La2PC,spaceGroup:P1,id:mp-866691} |
| RD_087187166367_000 | computation | Reference Data From Materials Project: {formula:Te3Pd10,spaceGroup:Fd-3m,id:mp-30067} |
| RD_087187454944_000 | computation | Reference Data From Materials Project: {formula:Cs4U3Mo3O20,spaceGroup:P1,id:mp-704952} |
| RD_087190120761_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:P6_3mc,id:mp-775608} |
| RD_087202973446_000 | computation | Reference Data From Materials Project: {formula:SrLiPrTeO6,spaceGroup:Cm,id:mp-39144} |
| RD_087208706060_000 | computation | Reference Data From Materials Project: {formula:ZrAlAu2,spaceGroup:Fm-3m,id:mp-864878} |
| RD_087218788851_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-567703} |
| RD_087230147712_000 | computation | Reference Data From Materials Project: {formula:Ta3B2,spaceGroup:P4/mbm,id:mp-13415} |
| RD_087232077572_000 | computation | CrFe in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_087257971686_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-762141} |
| RD_087280117648_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Cmcm,id:mp-31664} |
| RD_087301181949_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:P4_2/nmc,id:mp-2574} |
| RD_087313181241_000 | computation | Reference Data From Materials Project: {formula:Dy2Pb2O7,spaceGroup:Fd-3m,id:mp-769222} |
| RD_087346964398_000 | computation | Reference Data From Materials Project: {formula:Y2Th5O13,spaceGroup:R3m,id:mp-757205} |
| RD_087350364706_000 | computation | Reference Data From Materials Project: {formula:Li6Ti(BO3)3,spaceGroup:P2_1/c,id:mp-769458} |
| RD_087353969099_000 | computation | Reference Data From Materials Project: {formula:Y5Si3,spaceGroup:P6_3/mcm,id:mp-2538} |
| RD_087359082121_000 | computation | Reference Data From Materials Project: {formula:Hg4Pt,spaceGroup:Im-3m,id:mp-936} |
| RD_087376338153_000 | computation | Reference Data From Materials Project: {formula:HoAgSe2,spaceGroup:P2_12_12_1,id:mp-12955} |
| RD_087389729501_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_5,id:mp-761951} |
| RD_087393879133_000 | computation | Reference Data From Materials Project: {formula:Te2AsCNF6,spaceGroup:P2_1/c,id:mp-558138} |
| RD_087404595574_000 | computation | Reference Data From Materials Project: {formula:YbCuS2,spaceGroup:Pmcn,id:mp-19888} |
| RD_087419610438_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:Cm,id:mp-1599} |
| RD_087434613404_000 | computation | Reference Data From Materials Project: {formula:Ba2ErNbO6,spaceGroup:Fm-3m,id:mp-6653} |
| RD_087461779512_000 | computation | Reference Data From Materials Project: {formula:K2VH2OF5,spaceGroup:C2/c,id:mp-25626} |
| RD_087469963809_000 | computation | Reference Data From Materials Project: {formula:Li6Sb2S7,spaceGroup:P2_1/c,id:mp-776405} |
| RD_087473178566_000 | computation | Reference Data From Materials Project: {formula:CsTiCu3Se4,spaceGroup:P2_1/m,id:mp-570706} |
| RD_087478824052_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:P2_1/c,id:mp-762029} |
| RD_087481939165_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:C2/c,id:mp-762869} |
| RD_087489593828_000 | computation | Reference Data From Materials Project: {formula:Ni3O4,spaceGroup:Cmmm,id:mp-714961} |
| RD_087517935004_000 | computation | Reference Data From Materials Project: {formula:YbCdHg2,spaceGroup:Fm-3m,id:mp-865742} |
| RD_087545382023_000 | computation | Reference Data From Materials Project: {formula:Ba6Pr3I19,spaceGroup:C2/c,id:mp-570423} |
| RD_087549804954_000 | computation | Reference Data From Materials Project: {formula:Zn(BH4)2,spaceGroup:Pmc2_1,id:mp-604315} |
| RD_087554853398_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H18ClO38,spaceGroup:F-43m,id:mp-706657} |
| RD_087560380368_000 | computation | Reference Data From Materials Project: {formula:Eu2LiIrO6,spaceGroup:P2_1/c,id:mp-11903} |
| RD_087577789797_000 | computation | Reference Data From Materials Project: {formula:SmCdAg2,spaceGroup:Fm-3m,id:mp-867853} |
| RD_087580382050_000 | computation | Reference Data From Materials Project: {formula:Y16B4C8I19,spaceGroup:P-1,id:mp-579614} |
| RD_087585211451_000 | computation | Reference Data From Materials Project: {formula:Cs2K4Fe2O5,spaceGroup:C2/m,id:mp-541234} |
| RD_087586661555_000 | computation | Reference Data From Materials Project: {formula:Sm8CrTe13Cl,spaceGroup:Cmc2_1,id:mp-680161} |
| RD_087593322193_000 | computation | Reference Data From Materials Project: {formula:K3Ta2S11,spaceGroup:C2/c,id:mp-680400} |
| RD_087598399104_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2,id:mp-557134} |
| RD_087608831283_000 | computation | Reference Data From Materials Project: {formula:LiAsO3,spaceGroup:C2/c,id:mp-559767} |
| RD_087622943726_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P2_1/c,id:mp-763891} |
| RD_087662344011_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Sn5O16,spaceGroup:Cm,id:mp-754822} |
| RD_087666179862_000 | computation | Reference Data From Materials Project: {formula:Tm2GeO5,spaceGroup:C2/c,id:mp-756949} |
| RD_087698359648_000 | computation | Reference Data From Materials Project: {formula:YbBRh3,spaceGroup:Pm-3m,id:mp-3686} |
| RD_087703406977_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_087716213172_000 | computation | Reference Data From Materials Project: {formula:PrPt5,spaceGroup:P6/mmm,id:mp-1037} |
| RD_087732305867_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P-1,id:mp-780640} |
| RD_087733914614_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:C2/m,id:mp-764351} |
| RD_087734055952_000 | computation | Reference Data From Materials Project: {formula:LiV2O2F3,spaceGroup:C2/c,id:mp-765244} |
| RD_087737876098_000 | computation | Reference Data From Materials Project: {formula:LaPPt,spaceGroup:P6_3/mmc,id:mp-12481} |
| RD_087738080286_000 | computation | Reference Data From Materials Project: {formula:AsRh2,spaceGroup:Fm-3m,id:mp-2302} |
| RD_087739043595_000 | computation | Reference Data From Materials Project: {formula:Mg5Co19O32,spaceGroup:R3m,id:mp-767791} |
| RD_087746898169_000 | computation | MnPd in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_087751060830_000 | computation | Reference Data From Materials Project: {formula:MnP4,spaceGroup:P-1,id:mp-487} |
| RD_087754786431_000 | computation | Reference Data From Materials Project: {formula:Li4Co(PO4)2,spaceGroup:P2_1/c,id:mp-31539} |
| RD_087780975788_000 | computation | Reference Data From Materials Project: {formula:LuCl3,spaceGroup:P6_3/mmc,id:mp-865324} |
| RD_087825325117_000 | computation | Reference Data From Materials Project: {formula:SmZnSn,spaceGroup:P6_3/mmc,id:mp-570159} |
| RD_087877634784_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ag,spaceGroup:Fm-3m,id:mp-864598} |
| RD_087881651361_000 | computation | Reference Data From Materials Project: {formula:V3(HO2)4,spaceGroup:C2/m,id:mp-625855} |
| RD_087885116788_000 | computation | Reference Data From Materials Project: {formula:Li5Mn4(P2O7)4,spaceGroup:P1,id:mp-850476} |
| RD_087906888376_000 | computation | CN in AFLOW crystal prototype AB2_tP6_113_a_e (carbo-nitride; C1N2, ICSD #247676). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_087928727185_000 | computation | Reference Data From Materials Project: {formula:YbAcZn2,spaceGroup:Fm-3m,id:mp-865953} |
| RD_087937351956_000 | computation | Reference Data From Materials Project: {formula:Fe3Re,spaceGroup:P6_3/mmc,id:mp-865212} |
| RD_087954336190_000 | computation | Reference Data From Materials Project: {formula:Nb2CoO6,spaceGroup:P4_2/mnm,id:mp-763481} |
| RD_087961603858_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Ni3O16,spaceGroup:Cm,id:mp-777204} |
| RD_087962481722_000 | computation | Reference Data From Materials Project: {formula:CdSnSb2,spaceGroup:I-42d,id:mp-10063} |
| RD_087966127847_000 | computation | Reference Data From Materials Project: {formula:Li8TiS6,spaceGroup:R-3,id:mp-754266} |
| RD_087972806777_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:P2_1ab,id:mp-779907} |
| RD_087980728455_000 | computation | Reference Data From Materials Project: {formula:Y13Sn31Pd40,spaceGroup:P6/mmm,id:mp-680706} |
| RD_087985971945_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:Pmcn,id:mp-763397} |
| RD_087990715646_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:C2,id:mp-763022} |
| RD_088003736125_000 | computation | Reference Data From Materials Project: {formula:GdAl22O34,spaceGroup:P-1,id:mp-530682} |
| RD_088005360870_000 | computation | Reference Data From Materials Project: {formula:SrSn(PO4)2,spaceGroup:C2/c,id:mp-862718} |
| RD_088030607181_000 | computation | Reference Data From Materials Project: {formula:K3ZnPCO7,spaceGroup:P2_1/m,id:mp-772848} |
| RD_088040393694_000 | computation | NiZr in AFLOW crystal prototype A3B_hP8_194_h_c (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_088046136712_000 | computation | Reference Data From Materials Project: {formula:MnCO3,spaceGroup:Cc,id:mp-690525} |
| RD_088046638886_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_088081733510_000 | computation | Reference Data From Materials Project: {formula:CaNiN,spaceGroup:P4_2/mmc,id:mp-28645} |
| RD_088096144289_000 | computation | Reference Data From Materials Project: {formula:La6Mn3O14,spaceGroup:Pc,id:mp-773521} |
| RD_088103262982_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_088109917513_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_633511034134_000 and ClusterEnergyAndForces_4atom_Si__TE_633511034134_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_088114089614_000 | computation | Reference Data From Materials Project: {formula:Tb3KF10,spaceGroup:Fm-3m,id:mp-17838} |
| RD_088116763570_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-779784} |
| RD_088116944635_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-777223} |
| RD_088135284460_000 | computation | Reference Data From Materials Project: {formula:Cd(InS2)2,spaceGroup:Fd-3m,id:mp-559200} |
| RD_088136162478_000 | computation | Reference Data From Materials Project: {formula:K2B6H2O11,spaceGroup:P2_1/c,id:mp-558951} |
| RD_088138059796_000 | computation | Reference Data From Materials Project: {formula:RbCdCl3,spaceGroup:Pmnb,id:mp-23390} |
| RD_088138930314_000 | computation | Reference Data From Materials Project: {formula:LiCuTeO4,spaceGroup:P4_322,id:mp-755347} |
| RD_088156739210_000 | computation | Reference Data From Materials Project: {formula:Li2DyTl,spaceGroup:Fm-3m,id:mp-865581} |
| RD_088159616866_000 | computation | Reference Data From Materials Project: {formula:Ca5ThF14,spaceGroup:P1,id:mp-675846} |
| RD_088188581580_000 | computation | Reference Data From Materials Project: {formula:LiVB2O5,spaceGroup:C2/c,id:mp-773200} |
| RD_088195255992_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-625455} |
| RD_088218590174_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_088239888047_000 | computation | Reference Data From Materials Project: {formula:Nb3Sn,spaceGroup:Pm-3n,id:mp-1326} |
| RD_088281634224_000 | computation | Reference Data From Materials Project: {formula:CaCdHg2,spaceGroup:Fm-3m,id:mp-866104} |
| RD_088306958734_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Cc,id:mp-779184} |
| RD_088323229596_000 | computation | Reference Data From Materials Project: {formula:Er2MnC4,spaceGroup:Imcb,id:mp-9267} |
| RD_088325623307_000 | computation | Reference Data From Materials Project: {formula:InReGe,spaceGroup:F-43m,id:mp-631303} |
| RD_088339046112_000 | computation | Reference Data From Materials Project: {formula:UV2PbO9,spaceGroup:P2_1/c,id:mp-566057} |
| RD_088342775544_000 | computation | Reference Data From Materials Project: {formula:LiVCuO4,spaceGroup:Imma,id:mp-505131} |
| RD_088387956002_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:P1,id:mp-625909} |
| RD_088392843219_000 | computation | Reference Data From Materials Project: {formula:TlAsS2,spaceGroup:P2_1/c,id:mp-4988} |
| RD_088399251968_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-715434} |
| RD_088401318944_000 | computation | Reference Data From Materials Project: {formula:Li3MgPCO7,spaceGroup:P2_1/m,id:mp-768190} |
| RD_088404743876_000 | computation | Reference Data From Materials Project: {formula:Na3Zn(BO2)5,spaceGroup:P2_1/c,id:mp-560158} |
| RD_088408292842_000 | computation | OTi in AFLOW crystal prototype AB6_hP7_162_a_k (metal-oxide; O1Ti6, ICSD #20042). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_088412033227_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_088412894793_000 | computation | Reference Data From Materials Project: {formula:Lu(SiPd)2,spaceGroup:I4/mmm,id:mp-3507} |
| RD_088425375561_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P1,id:mp-776714} |
| RD_088427602371_000 | computation | Reference Data From Materials Project: {formula:EuZn13,spaceGroup:Fm-3c,id:mp-669703} |
| RD_088443012445_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMn3F12,spaceGroup:P-1,id:mp-556420} |
| RD_088464429271_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-504} |
| RD_088468777987_000 | computation | Reference Data From Materials Project: {formula:MgH12(BrO6)2,spaceGroup:Pa3,id:mp-24006} |
| RD_088482450212_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:C2/c,id:mp-778036} |
| RD_088509406005_000 | computation | Reference Data From Materials Project: {formula:YMgCu4,spaceGroup:F-43m,id:mp-13172} |
| RD_088526129831_000 | computation | Reference Data From Materials Project: {formula:BRh,spaceGroup:P6_3/mmc,id:mp-567164} |
| RD_088529437026_000 | computation | Reference Data From Materials Project: {formula:NaCuAsO4,spaceGroup:P2_1/c,id:mp-559209} |
| RD_088562650765_000 | computation | Reference Data From Materials Project: {formula:Bi3O2F5,spaceGroup:Pnma,id:mp-759405} |
| RD_088567248853_000 | computation | Reference Data From Materials Project: {formula:SrMg4,spaceGroup:P6_3/mmc,id:mp-567526} |
| RD_088574175248_000 | computation | Reference Data From Materials Project: {formula:In5AgS8,spaceGroup:F-43m,id:mp-36751} |
| RD_088587765356_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_088620058180_000 | computation | Reference Data From Materials Project: {formula:Ca3AsBr3,spaceGroup:Pm-3m,id:mp-27294} |
| RD_088621631314_000 | computation | Reference Data From Materials Project: {formula:Bi2Ru2O7,spaceGroup:Fd-3m,id:mp-23445} |
| RD_088631313416_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_088675296777_000 | computation | Reference Data From Materials Project: {formula:Mo2Cl4O,spaceGroup:C2,id:mp-690522} |
| RD_088682986977_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pnma,id:mp-765216} |
| RD_088690539996_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pa3,id:mp-12147} |
| RD_088703831269_000 | computation | Reference Data From Materials Project: {formula:RbPaF6,spaceGroup:Cmme,id:mp-28074} |
| RD_088719743370_000 | computation | Reference Data From Materials Project: {formula:Gd(Co2B)6,spaceGroup:R-3m,id:mp-645286} |
| RD_088726847546_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:Pc,id:mp-753171} |
| RD_088745247558_000 | computation | Reference Data From Materials Project: {formula:Cr3Ir,spaceGroup:Pm-3n,id:mp-1609} |
| RD_088747667801_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:Cm,id:mp-850078} |
| RD_088749416351_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-850776} |
| RD_088755437770_000 | computation | Reference Data From Materials Project: {formula:Ni(BO2)2,spaceGroup:C2/c,id:mp-565689} |
| RD_088757917080_000 | computation | Reference Data From Materials Project: {formula:Fe2CuO4,spaceGroup:Fd-3m,id:mp-770107} |
| RD_088760369497_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:Fm-3m,id:mp-36} |
| RD_088769639689_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_088772936479_000 | computation | Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992} |
| RD_088773262367_000 | computation | Reference Data From Materials Project: {formula:Ta4SnO12,spaceGroup:Im-3m,id:mp-35718} |
| RD_088795150045_000 | computation | Reference Data From Materials Project: {formula:La2In,spaceGroup:P6_3/mmc,id:mp-20760} |
| RD_088811640881_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:P1,id:mp-776712} |
| RD_088813357450_000 | computation | Reference Data From Materials Project: {formula:AgRuO4,spaceGroup:I4_1/a,id:mp-761035} |
| RD_088816040260_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:F4_132,id:mp-638049} |
| RD_088817539192_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764720} |
| RD_088839160725_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Im-3m,id:mp-119} |
| RD_088855464962_000 | computation | Reference Data From Materials Project: {formula:Ge2RuC4(Cl3O2)2,spaceGroup:P2_1,id:mp-652274} |
| RD_088888955356_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3OF11,spaceGroup:P1,id:mp-780836} |
| RD_088922090869_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_053751399299_000 and ClusterEnergyAndForces_7atom_Si__TE_053751399299_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_088937409721_000 | computation | Reference Data From Materials Project: {formula:MgTiIr2,spaceGroup:Fm-3m,id:mp-864908} |
| RD_088938981348_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:P6_122,id:mp-760151} |
| RD_088945562488_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_088970392632_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3TeO12,spaceGroup:P-43n,id:mp-17167} |
| RD_088972582747_000 | computation | Reference Data From Materials Project: {formula:BaLa2FeS5,spaceGroup:I4/mcm,id:mp-16531} |
| RD_088993317895_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:C2/m,id:mp-632413} |
| RD_088997506975_000 | computation | Reference Data From Materials Project: {formula:Sc2AlRu,spaceGroup:Fm-3m,id:mp-862546} |
| RD_089012150297_000 | computation | Reference Data From Materials Project: {formula:Yb2V2O7,spaceGroup:Fd-3m,id:mp-18797} |
| RD_089036062917_000 | computation | Reference Data From Materials Project: {formula:Ba2(Mo2S3)3,spaceGroup:P6_3mc,id:mp-532273} |
| RD_089060092341_000 | computation | Reference Data From Materials Project: {formula:HoCuGe,spaceGroup:P6_3mc,id:mp-9389} |
| RD_089090797971_000 | computation | Reference Data From Materials Project: {formula:Na3ScBr6,spaceGroup:P-31c,id:mp-29417} |
| RD_089103741037_000 | computation | Reference Data From Materials Project: {formula:LiMnB2O5,spaceGroup:P2_1/c,id:mp-771229} |
| RD_089106691556_000 | computation | Reference Data From Materials Project: {formula:YbCaInSe4,spaceGroup:Pcmn,id:mp-541276} |
| RD_089108522065_000 | computation | Reference Data From Materials Project: {formula:TmPd3,spaceGroup:Pm-3m,id:mp-982} |
| RD_089114094289_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_089119681726_000 | computation | Reference Data From Materials Project: {formula:Pm2NiRh,spaceGroup:Fm-3m,id:mp-863714} |
| RD_089129560475_000 | computation | Reference Data From Materials Project: {formula:YbNbRu2,spaceGroup:Fm-3m,id:mp-865857} |
| RD_089132068896_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(P2O7)2,spaceGroup:P2_1,id:mp-763862} |
| RD_089167824482_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:C2/m,id:mp-558573} |
| RD_089198410617_000 | computation | Reference Data From Materials Project: {formula:K2TeO3,spaceGroup:P-3,id:mp-8724} |
| RD_089221755725_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:P1,id:mp-768395} |
| RD_089226434213_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pccb,id:mp-554397} |
| RD_089241947682_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:C2/c,id:mp-540420} |
| RD_089249982586_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761509} |
| RD_089262891331_000 | computation | Reference Data From Materials Project: {formula:Li2V(SiO3)3,spaceGroup:P2_12_12_1,id:mp-761465} |
| RD_089277813436_000 | computation | Reference Data From Materials Project: {formula:Na2SnTeO6,spaceGroup:P2_1/c,id:mp-10349} |
| RD_089292510799_000 | computation | Reference Data From Materials Project: {formula:K3Bi2(AsO4)3,spaceGroup:C2/c,id:mp-561369} |
| RD_089312219588_000 | computation | Reference Data From Materials Project: {formula:Na2Cd3(P2O7)2,spaceGroup:P-1,id:mp-555851} |
| RD_089331230974_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni2,spaceGroup:P6/mmm,id:mp-5063} |
| RD_089342495999_000 | computation | Reference Data From Materials Project: {formula:VCoSb,spaceGroup:F-43m,id:mp-4076} |
| RD_089353608423_000 | computation | FeN in AFLOW crystal prototype A3B_oC16_20_ac_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_089355199057_000 | computation | Reference Data From Materials Project: {formula:La3AsI3,spaceGroup:I4_132,id:mp-29997} |
| RD_089359752563_000 | computation | Reference Data From Materials Project: {formula:DyHO2,spaceGroup:P6_3/mmc,id:mp-755252} |
| RD_089362759632_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765782} |
| RD_089369250736_000 | computation | Reference Data From Materials Project: {formula:Zn3(BO3)2,spaceGroup:Cc,id:mp-559949} |
| RD_089381066343_000 | computation | Reference Data From Materials Project: {formula:K6CoSe4,spaceGroup:P6_3mc,id:mp-14795} |
| RD_089400611238_000 | computation | Reference Data From Materials Project: {formula:CaScAlSiO6,spaceGroup:P2_1/c,id:mp-39167} |
| RD_089407908432_000 | computation | Reference Data From Materials Project: {formula:LaB2Pt2C,spaceGroup:I4/mmm,id:mp-9219} |
| RD_089413781867_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:C2,id:mp-763201} |
| RD_089423144569_000 | computation | Reference Data From Materials Project: {formula:Mg5Si6,spaceGroup:C2/m,id:mp-31404} |
| RD_089428739850_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ia3,id:mp-24} |
| RD_089428850969_000 | computation | Reference Data From Materials Project: {formula:Mo2P2PbO12,spaceGroup:P2_1/c,id:mp-566222} |
| RD_089429434467_000 | computation | Reference Data From Materials Project: {formula:Li5SnP3,spaceGroup:C2/c,id:mp-675621} |
| RD_089447457034_000 | computation | Reference Data From Materials Project: {formula:Li2CoSnO4,spaceGroup:P2/m,id:mp-775112} |
| RD_089477173365_000 | computation | Reference Data From Materials Project: {formula:BaLi2(MgGe)2,spaceGroup:R-3m,id:mp-569396} |
| RD_089478034320_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_089488310999_000 | computation | Reference Data From Materials Project: {formula:NaH8O5,spaceGroup:C2/c,id:mp-733637} |
| RD_089488489340_000 | computation | Reference Data From Materials Project: {formula:LiHf2Os,spaceGroup:Fm-3m,id:mp-862684} |
| RD_089489986437_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3,spaceGroup:C2/c,id:mp-770537} |
| RD_089548365824_000 | computation | Reference Data From Materials Project: {formula:CaZrAl9BO18,spaceGroup:P6_3/m,id:mp-559642} |
| RD_089586447055_000 | computation | Reference Data From Materials Project: {formula:Ce2Si2O7,spaceGroup:P4_1,id:mp-672208} |
| RD_089601747733_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_959643995835_000 and ClusterEnergyAndForces_6atom_Si__TE_959643995835_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_089602778532_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Cu3O10,spaceGroup:P-1,id:mp-849416} |
| RD_089608027102_000 | computation | Reference Data From Materials Project: {formula:CeOF,spaceGroup:R-3m,id:mp-755007} |
| RD_089635786118_000 | computation | Reference Data From Materials Project: {formula:CaAgP,spaceGroup:P-62m,id:mp-12277} |
| RD_089652110301_000 | computation | Reference Data From Materials Project: {formula:LaSi2Ru3,spaceGroup:P6/mmm,id:mp-569482} |
| RD_089658741768_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(SiO3)3,spaceGroup:C2,id:mp-849217} |
| RD_089670105164_000 | computation | Reference Data From Materials Project: {formula:Sr2CoMoO6,spaceGroup:Fm-3m,id:mp-510546} |
| RD_089693033154_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg3H10,spaceGroup:C2/m,id:mp-733604} |
| RD_089706820533_000 | computation | Reference Data From Materials Project: {formula:NaSn2(PO4)3,spaceGroup:P-1,id:mp-759838} |
| RD_089710257642_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO3)5,spaceGroup:Pc,id:mp-26949} |
| RD_089714668128_000 | computation | Reference Data From Materials Project: {formula:Sb26O53,spaceGroup:P1,id:mp-675957} |
| RD_089720601018_000 | computation | Reference Data From Materials Project: {formula:Ti3Pt,spaceGroup:Pm-3n,id:mp-2339} |
| RD_089731659521_000 | computation | Reference Data From Materials Project: {formula:CuPt7,spaceGroup:Fm-3m,id:mp-12608} |
| RD_089758968411_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Sb3,spaceGroup:P2_1/c,id:mp-30039} |
| RD_089770930882_000 | computation | OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_089783852006_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:F-43m,id:mp-5318} |
| RD_089788880802_000 | computation | Reference Data From Materials Project: {formula:RbLi2V2(BO3)3,spaceGroup:P2/c,id:mp-772424} |
| RD_089799120184_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P2/m,id:mp-769742} |
| RD_089816907841_000 | computation | Reference Data From Materials Project: {formula:GaTe,spaceGroup:P6_3/mmc,id:mp-10009} |
| RD_089840190259_000 | computation | Reference Data From Materials Project: {formula:La2IrPd,spaceGroup:Fm-3m,id:mp-861916} |
| RD_089862421304_000 | computation | Reference Data From Materials Project: {formula:PaAs,spaceGroup:Fm-3m,id:mp-15694} |
| RD_089863969535_000 | computation | OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_089883207424_000 | computation | Reference Data From Materials Project: {formula:DyPt2,spaceGroup:Fd-3m,id:mp-916} |
| RD_089885950888_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-778857} |
| RD_089890219841_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_089891728660_000 | computation | Reference Data From Materials Project: {formula:Ti5(PO5)4,spaceGroup:P2_12_12_1,id:mp-559530} |
| RD_089898007829_000 | computation | Reference Data From Materials Project: {formula:Yb2AgPt,spaceGroup:Fm-3m,id:mp-865660} |
| RD_089907751551_000 | computation | Reference Data From Materials Project: {formula:Dy(CoB)2,spaceGroup:I4/mmm,id:mp-5135} |
| RD_089919879620_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P2_1/c,id:mp-31972} |
| RD_089923186562_000 | computation | Reference Data From Materials Project: {formula:Nd12Ni6Sn,spaceGroup:Im3,id:mp-542879} |
| RD_089923758273_000 | computation | Reference Data From Materials Project: {formula:Mg3Ru2,spaceGroup:P4_132,id:mp-625} |
| RD_089933198858_000 | computation | Reference Data From Materials Project: {formula:CaPb3,spaceGroup:Pm-3m,id:mp-20549} |
| RD_089943017140_000 | computation | Reference Data From Materials Project: {formula:LuCrO3,spaceGroup:Pbnm,id:mp-773298} |
| RD_089972537824_000 | computation | Reference Data From Materials Project: {formula:SbI(OF4)2,spaceGroup:P2_1/c,id:mp-557917} |
| RD_089981741225_000 | computation | Reference Data From Materials Project: {formula:Sr4Zn3F14,spaceGroup:P-62m,id:mp-28802} |
| RD_089988474010_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:R-3,id:mp-4190} |
| RD_089990709993_000 | computation | Reference Data From Materials Project: {formula:KH,spaceGroup:Fm-3m,id:mp-24084} |
| RD_089991209026_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-9946} |
| RD_090003565863_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pc2_1n,id:mp-757038} |
| RD_090013815661_000 | computation | Reference Data From Materials Project: {formula:RbNb2PS10,spaceGroup:Pc,id:mp-6708} |
| RD_090028938433_000 | computation | Reference Data From Materials Project: {formula:Sr2UZnO6,spaceGroup:P2_1/c,id:mp-554059} |
| RD_090030212221_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_090035791097_000 | computation | Reference Data From Materials Project: {formula:AgB(CN)4,spaceGroup:P-43m,id:mp-10413} |
| RD_090042678360_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_090047297901_000 | computation | BrRb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_090051349756_000 | computation | Reference Data From Materials Project: {formula:Mn3IrN,spaceGroup:Pm-3m,id:mp-22502} |
| RD_090092411196_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo2ClO7F3,spaceGroup:P3m1,id:mp-566886} |
| RD_090092804852_000 | computation | Reference Data From Materials Project: {formula:Li2V3Cr2O12,spaceGroup:Pbcn,id:mp-778232} |
| RD_090101476225_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:C2/c,id:mp-766068} |
| RD_090105390582_000 | computation | Reference Data From Materials Project: {formula:BaC20,spaceGroup:Pm-3n,id:mp-28979} |
| RD_090108789862_000 | computation | Reference Data From Materials Project: {formula:Na3Ce2C4O12F,spaceGroup:P6_3/mmc,id:mp-556236} |
| RD_090129745806_000 | computation | Reference Data From Materials Project: {formula:LiCaPO4,spaceGroup:P31c,id:mp-16804} |
| RD_090162660054_000 | computation | Reference Data From Materials Project: {formula:Lu2MgS4,spaceGroup:Fd-3m,id:mp-14304} |
| RD_090182666139_000 | computation | Reference Data From Materials Project: {formula:Gd2Fe17,spaceGroup:R-3m,id:mp-581734} |
| RD_090182697412_000 | computation | Reference Data From Materials Project: {formula:ZnSe2O5,spaceGroup:Pnca,id:mp-18373} |
| RD_090191442696_000 | computation | Reference Data From Materials Project: {formula:Co10Ge3O16,spaceGroup:R-3m,id:mp-31530} |
| RD_090227516889_000 | computation | Reference Data From Materials Project: {formula:NiTe(PO4)2,spaceGroup:P2_1/m,id:mp-778639} |
| RD_090240993862_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:P6_3/m,id:mp-13852} |
| RD_090244809604_000 | computation | Reference Data From Materials Project: {formula:YbMg2,spaceGroup:P6_3/mmc,id:mp-2096} |
| RD_090246644256_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-764049} |
| RD_090259175717_000 | computation | CaCd in AFLOW crystal prototype AB2_oI12_74_e_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_090270390157_000 | computation | Reference Data From Materials Project: {formula:SrSnO3,spaceGroup:Pnam,id:mp-2879} |
| RD_090285812615_000 | computation | Reference Data From Materials Project: {formula:Ti4Cd(CuO4)3,spaceGroup:Im3,id:mp-504862} |
| RD_090314332400_000 | computation | Reference Data From Materials Project: {formula:TiIr,spaceGroup:Pm-3m,id:mp-12594} |
| RD_090321267173_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(OF)3,spaceGroup:P1,id:mp-767728} |
| RD_090331605076_000 | computation | Reference Data From Materials Project: {formula:Lu2Pb2O7,spaceGroup:Fd-3m,id:mp-755375} |
| RD_090338917561_000 | computation | Reference Data From Materials Project: {formula:Xe,spaceGroup:P6_3/mmc,id:mp-570510} |
| RD_090346492880_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_090357586803_000 | computation | Reference Data From Materials Project: {formula:ReRuCl2,spaceGroup:Fm-3m,id:mp-631417} |
| RD_090361081899_000 | computation | Reference Data From Materials Project: {formula:PrF3,spaceGroup:P-3c1,id:mp-2651} |
| RD_090365163848_000 | computation | Reference Data From Materials Project: {formula:Ti6Ge5,spaceGroup:Imcb,id:mp-1365} |
| RD_090386124815_000 | computation | Reference Data From Materials Project: {formula:Ta5Ge3,spaceGroup:I4/mcm,id:mp-17615} |
| RD_090393550856_000 | computation | Reference Data From Materials Project: {formula:Rb3H(SeO4)2,spaceGroup:C2/c,id:mp-23897} |
| RD_090395720717_000 | computation | Reference Data From Materials Project: {formula:SnICl,spaceGroup:Pmnb,id:mp-571146} |
| RD_090399320180_000 | computation | Reference Data From Materials Project: {formula:GdBr3,spaceGroup:C2/m,id:mp-27182} |
| RD_090400108958_000 | computation | Reference Data From Materials Project: {formula:MgH6(CO3)2,spaceGroup:Pcab,id:mp-556127} |
| RD_090404902073_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:P6_3/mmc,id:mp-20042} |
| RD_090408670053_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Pm-3m,id:mp-13161} |
| RD_090415637466_000 | computation | Reference Data From Materials Project: {formula:Hg3As8(S4Br3)2,spaceGroup:P2_1/c,id:mp-555833} |
| RD_090440854435_000 | computation | Reference Data From Materials Project: {formula:YCuSn,spaceGroup:P6_3mc,id:mp-13202} |
| RD_090442920357_000 | computation | Reference Data From Materials Project: {formula:Ca2CoSi2O7,spaceGroup:P-42_1m,id:mp-18786} |
| RD_090487719982_000 | computation | SZn 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_090518753895_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Fm-3m,id:mp-114} |
| RD_090534310511_000 | computation | Reference Data From Materials Project: {formula:AgBF4,spaceGroup:Pmcn,id:mp-12021} |
| RD_090534975153_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P2_1/c,id:mp-5733} |
| RD_090545958890_000 | computation | Reference Data From Materials Project: {formula:MgZn2,spaceGroup:P6_3/mmc,id:mp-1124} |
| RD_090556720264_000 | computation | Reference Data From Materials Project: {formula:Li3VB4O9,spaceGroup:P2_1/m,id:mp-770148} |
| RD_090572165761_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P-1,id:mp-32409} |
| RD_090608526679_000 | computation | CdS 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_090612160457_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Immm,id:mp-630227} |
| RD_090615088397_000 | computation | Reference Data From Materials Project: {formula:Li2CeTl,spaceGroup:Fm-3m,id:mp-865971} |
| RD_090648207698_000 | computation | Sr 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_090652400957_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:Pbnm,id:mp-777631} |
| RD_090659574534_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_090669325300_000 | computation | Reference Data From Materials Project: {formula:DyCoSn,spaceGroup:Pmnb,id:mp-22228} |
| RD_090688820482_000 | computation | Reference Data From Materials Project: {formula:RbAg2SbS4,spaceGroup:P3_221,id:mp-17756} |
| RD_090775653625_000 | computation | Reference Data From Materials Project: {formula:Mg2PClO4,spaceGroup:P2_1cn,id:mp-555396} |
| RD_090778790354_000 | computation | Reference Data From Materials Project: {formula:Co3Mo,spaceGroup:P6_3/mmc,id:mp-1139} |
| RD_090785141124_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:Cmcm,id:mp-773748} |
| RD_090786978692_000 | computation | Cl in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_090812378102_000 | computation | Reference Data From Materials Project: {formula:Li4(NiO2)11,spaceGroup:P-1,id:mp-762385} |
| RD_090826695489_000 | computation | Reference Data From Materials Project: {formula:Nd3SnC,spaceGroup:Pm-3m,id:mp-20423} |
| RD_090848977404_000 | computation | Reference Data From Materials Project: {formula:Dy2Si5Ni3,spaceGroup:Imcb,id:mp-15205} |
| RD_090853857289_000 | computation | Reference Data From Materials Project: {formula:CrInCo2,spaceGroup:Fm-3m,id:mp-16735} |
| RD_090861641301_000 | computation | Reference Data From Materials Project: {formula:Li4Cr(WO4)3,spaceGroup:P2,id:mp-776187} |
| RD_090873225240_000 | computation | OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_090879055176_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:Cc,id:mp-676278} |
| RD_090887762739_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:P2_1/m,id:mp-613989} |
| RD_090905071370_000 | computation | Reference Data From Materials Project: {formula:Ba4La6Mn(Co3O10)3,spaceGroup:P4/mmm,id:mp-744975} |
| RD_090912669044_000 | computation | Reference Data From Materials Project: {formula:KFeSe2,spaceGroup:C2/c,id:mp-9884} |
| RD_090922160734_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:R3m,id:mp-616900} |
| RD_090926021051_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-765693} |
| RD_090958917648_000 | computation | Elastic constants of fcc Pt at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_090968343829_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:P2_1/c,id:mp-768954} |
| RD_090968832429_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_090971887536_000 | computation | Reference Data From Materials Project: {formula:PC2N3Cl4,spaceGroup:Cmcm,id:mp-567741} |
| RD_091039143755_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e (O5V2, ICSD #60767). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_091057320238_000 | computation | Reference Data From Materials Project: {formula:CrXeF6,spaceGroup:P2_1/c,id:mp-558341} |
| RD_091058340832_000 | computation | Se in AFLOW crystal prototype A_hR6_148_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_091070935502_000 | computation | Reference Data From Materials Project: {formula:Ba15Fe7S25,spaceGroup:Pmcn,id:mp-680291} |
| RD_091129975264_000 | computation | O in AFLOW crystal prototype A_mC4_12_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_091132153838_000 | computation | Reference Data From Materials Project: {formula:NiH48C16S8(NO7)2,spaceGroup:P-1,id:mp-744812} |
| RD_091138530030_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779198} |
| RD_091139114244_000 | computation | Reference Data From Materials Project: {formula:Np(SiPt)2,spaceGroup:P4/nmm,id:mp-505142} |
| RD_091179396933_000 | computation | Reference Data From Materials Project: {formula:NaSr2LaTi4O12,spaceGroup:P-42m,id:mp-694876} |
| RD_091180918136_000 | computation | Reference Data From Materials Project: {formula:MgSc2Ru,spaceGroup:Fm-3m,id:mp-866079} |
| RD_091187430153_000 | computation | Reference Data From Materials Project: {formula:Y2GeO5,spaceGroup:C2/c,id:mp-754236} |
| RD_091206714857_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_091224393849_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_840856362524_000 and ClusterEnergyAndForces_7atom_Si__TE_840856362524_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_091231494296_000 | computation | Reference Data From Materials Project: {formula:Li6CoO4,spaceGroup:P4_2/nmc,id:mp-18925} |
| RD_091242719905_000 | computation | Reference Data From Materials Project: {formula:RbMnP3HO10,spaceGroup:C2/c,id:mp-25695} |
| RD_091249148330_000 | computation | Reference Data From Materials Project: {formula:GdMg2Ag,spaceGroup:Fm-3m,id:mp-20149} |
| RD_091251219495_000 | computation | Reference Data From Materials Project: {formula:Al(MoS2)4,spaceGroup:F-43m,id:mp-3861} |
| RD_091273392137_000 | computation | Reference Data From Materials Project: {formula:LiCrCoO4,spaceGroup:Imcm,id:mp-762011} |
| RD_091275629220_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_091298578900_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_091305611914_000 | computation | Reference Data From Materials Project: {formula:NaIO3,spaceGroup:Pbnm,id:mp-22989} |
| RD_091343563628_000 | computation | Reference Data From Materials Project: {formula:Pm2CdGe,spaceGroup:Fm-3m,id:mp-862994} |
| RD_091346494831_000 | computation | Reference Data From Materials Project: {formula:KB6,spaceGroup:Pm-3m,id:mp-1076} |
| RD_091369914100_000 | computation | Reference Data From Materials Project: {formula:Sr3LiRuO6,spaceGroup:R-3c,id:mp-6721} |
| RD_091396154769_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_091417235852_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS3,spaceGroup:I-43m,id:mp-647606} |
| RD_091424769532_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ar, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23155) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_091445148877_000 | computation | Reference Data From Materials Project: {formula:Cs4Sb2O5,spaceGroup:Cm,id:mp-553374} |
| RD_091476231135_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2(SO4)3,spaceGroup:Pbcn,id:mp-769636} |
| RD_091479603951_000 | computation | Reference Data From Materials Project: {formula:Cs3Re3(SI)4,spaceGroup:Fm-3m,id:mp-669364} |
| RD_091482843380_000 | computation | Reference Data From Materials Project: {formula:NdCoSi2,spaceGroup:Cmcm,id:mp-5170} |
| RD_091491807380_000 | computation | Reference Data From Materials Project: {formula:H2W2O7,spaceGroup:Ima2,id:mp-625784} |
| RD_091498604289_000 | computation | Reference Data From Materials Project: {formula:LiH4SNO4,spaceGroup:P2_1nb,id:mp-557560} |
| RD_091509588180_000 | computation | Reference Data From Materials Project: {formula:LaAs,spaceGroup:Fm-3m,id:mp-708} |
| RD_091521096149_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:P-62m,id:mp-554899} |
| RD_091522648323_000 | computation | K 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_091531582121_000 | computation | Reference Data From Materials Project: {formula:La4FeSe6O,spaceGroup:P6_3mc,id:mp-689533} |
| RD_091537423212_000 | computation | Reference Data From Materials Project: {formula:AlVO3,spaceGroup:Cm,id:mp-766773} |
| RD_091539241988_000 | computation | Reference Data From Materials Project: {formula:MgP4,spaceGroup:P2_1/c,id:mp-384} |
| RD_091547221630_000 | computation | Reference Data From Materials Project: {formula:Mn2PClO4,spaceGroup:P2_1cn,id:mp-566215} |
| RD_091551308831_000 | computation | Reference Data From Materials Project: {formula:La(C2N3)3,spaceGroup:Ccmm,id:mp-31321} |
| RD_091552161459_000 | computation | Reference Data From Materials Project: {formula:Cs(WO3)2,spaceGroup:Fd-3m,id:mp-25175} |
| RD_091553162662_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762644} |
| RD_091560265689_000 | computation | Reference Data From Materials Project: {formula:LiCu2F5,spaceGroup:Pnma,id:mp-867590} |
| RD_091593183471_000 | computation | Reference Data From Materials Project: {formula:VCrO4,spaceGroup:Imma,id:mp-763634} |
| RD_091593761827_000 | computation | Reference Data From Materials Project: {formula:SbCl5,spaceGroup:P6_3/mmc,id:mp-23176} |
| RD_091608133174_000 | computation | Reference Data From Materials Project: {formula:AlBPbO4,spaceGroup:Pcnb,id:mp-558137} |
| RD_091608654109_000 | computation | Reference Data From Materials Project: {formula:V3As,spaceGroup:Pm-3n,id:mp-292} |
| RD_091643327588_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:C2/c,id:mp-777704} |
| RD_091643744322_000 | computation | Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:P2_1/c,id:mp-767304} |
| RD_091687357590_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Os, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8643) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_091698753545_000 | computation | Reference Data From Materials Project: {formula:Pr3RuCl3,spaceGroup:Pmcn,id:mp-639135} |
| RD_091702049784_000 | computation | Reference Data From Materials Project: {formula:ReC,spaceGroup:Fm-3m,id:mp-10709} |
| RD_091711954027_000 | computation | Reference Data From Materials Project: {formula:ZrI3,spaceGroup:P6_3/mcm,id:mp-23282} |
| RD_091730465655_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_091733454251_000 | computation | Reference Data From Materials Project: {formula:YbPmRh2,spaceGroup:Fm-3m,id:mp-865905} |
| RD_091739134066_000 | computation | Reference Data From Materials Project: {formula:NpO,spaceGroup:Fm-3m,id:mp-6927} |
| RD_091741817676_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2S7,spaceGroup:P2_1/c,id:mp-753429} |
| RD_091747887288_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2CoO6,spaceGroup:C2/m,id:mp-761367} |
| RD_091764593451_000 | computation | Reference Data From Materials Project: {formula:SrGePt,spaceGroup:P2_13,id:mp-21164} |
| RD_091766287451_000 | computation | Reference Data From Materials Project: {formula:Tl2OsCBr2OF3,spaceGroup:P2_1/c,id:mp-556622} |
| RD_091788670731_000 | computation | Reference Data From Materials Project: {formula:Tl3VO4,spaceGroup:Im2m,id:mp-32479} |
| RD_091813278809_000 | computation | Reference Data From Materials Project: {formula:Gd2W4O15,spaceGroup:P2_1/c,id:mp-771541} |
| RD_091821035750_000 | computation | Reference Data From Materials Project: {formula:Cr2P5O16,spaceGroup:P2/c,id:mp-31653} |
| RD_091821242036_000 | computation | Reference Data From Materials Project: {formula:Hf2ReOs,spaceGroup:Fm-3m,id:mp-864927} |
| RD_091828570584_000 | computation | Reference Data From Materials Project: {formula:K4Ba(VS4)2,spaceGroup:Icma,id:mp-558121} |
| RD_091831656437_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_091837626741_000 | computation | Reference Data From Materials Project: {formula:LiV3O4,spaceGroup:Cmmm,id:mp-776204} |
| RD_091850216137_000 | computation | Reference Data From Materials Project: {formula:Bi17P5Pb5O43,spaceGroup:Cm,id:mp-680322} |
| RD_091862279867_000 | computation | Reference Data From Materials Project: {formula:LiLa2Ru,spaceGroup:Fm-3m,id:mp-867905} |
| RD_091870456469_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-773817} |
| RD_091883176219_000 | computation | Reference Data From Materials Project: {formula:Dy2SeO2,spaceGroup:I4/mmm,id:mp-769253} |
| RD_091885119255_000 | computation | CoFe 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_091901798837_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_091917776960_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pcmn,id:mp-510669} |
| RD_091918047374_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-853209} |
| RD_091956128664_000 | computation | Reference Data From Materials Project: {formula:LaB2ClO4,spaceGroup:P-1,id:mp-559417} |
| RD_091958636292_000 | computation | Reference Data From Materials Project: {formula:Er2Ti3Si4,spaceGroup:P4_12_12,id:mp-510085} |
| RD_091962628349_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-780940} |
| RD_091979419420_000 | computation | Reference Data From Materials Project: {formula:UCl5,spaceGroup:P2_1/c,id:mp-570989} |
| RD_092003094965_000 | computation | Reference Data From Materials Project: {formula:Li8WO6,spaceGroup:R-3,id:mp-780046} |
| RD_092008152312_000 | computation | Reference Data From Materials Project: {formula:Zr9(In2Co)7,spaceGroup:Fm-3m,id:mp-610190} |
| RD_092025312920_000 | computation | Reference Data From Materials Project: {formula:HgOsPb2,spaceGroup:Fm-3m,id:mp-631323} |
| RD_092034188171_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi4O11,spaceGroup:I4/m,id:mp-762719} |
| RD_092035763930_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_092053575904_000 | computation | Reference Data From Materials Project: {formula:BC2N,spaceGroup:Pmm2,id:mp-629458} |
| RD_092060026639_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ru,spaceGroup:Fm-3m,id:mp-672340} |
| RD_092061698694_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:P4_2/mnm,id:mp-755401} |
| RD_092073770837_000 | computation | Reference Data From Materials Project: {formula:Ca3AuN,spaceGroup:Pm-3m,id:mp-9040} |
| RD_092089782006_000 | computation | Reference Data From Materials Project: {formula:Sm3InSe6,spaceGroup:Pmnn,id:mp-21562} |
| RD_092127199441_000 | computation | Reference Data From Materials Project: {formula:GdTe,spaceGroup:Fm-3m,id:mp-574283} |
| RD_092137322721_000 | computation | Reference Data From Materials Project: {formula:Nd(PO3)3,spaceGroup:C222_1,id:mp-7264} |
| RD_092158825811_000 | computation | Reference Data From Materials Project: {formula:Li6Cu2C4SO16,spaceGroup:Fd3,id:mp-780401} |
| RD_092167581307_000 | computation | Reference Data From Materials Project: {formula:Na5AuSe12,spaceGroup:P2_1,id:mp-29198} |
| RD_092169133250_000 | computation | Reference Data From Materials Project: {formula:CsIn5S8,spaceGroup:C2/m,id:mp-22007} |
| RD_092198598127_000 | computation | Reference Data From Materials Project: {formula:Na3B6PO13,spaceGroup:Pbnm,id:mp-556801} |
| RD_092214379273_000 | computation | Reference Data From Materials Project: {formula:Cu2OF2,spaceGroup:I4_1/amd,id:mp-759897} |
| RD_092220378370_000 | computation | Reference Data From Materials Project: {formula:Ho5(Mo3S4)12,spaceGroup:P-1,id:mp-532508} |
| RD_092225929576_000 | computation | Reference Data From Materials Project: {formula:Mg5H8O9,spaceGroup:P-3m1,id:mp-697921} |
| RD_092251930366_000 | computation | Reference Data From Materials Project: {formula:YbBaSn3,spaceGroup:Cmce,id:mp-571479} |
| RD_092257035272_000 | computation | Reference Data From Materials Project: {formula:K2SnCl6,spaceGroup:P2_1/c,id:mp-571453} |
| RD_092314249089_000 | computation | Reference Data From Materials Project: {formula:DyInNi,spaceGroup:P-62m,id:mp-569086} |
| RD_092334673024_000 | computation | Reference Data From Materials Project: {formula:EuTl(MoO4)2,spaceGroup:P4/nnc,id:mp-542797} |
| RD_092334965476_000 | computation | Reference Data From Materials Project: {formula:Na3Sr4Nd3Ti10O30,spaceGroup:P1,id:mp-686697} |
| RD_092340003550_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-764715} |
| RD_092355069427_000 | computation | Reference Data From Materials Project: {formula:K2SiF6,spaceGroup:Fm-3m,id:mp-3042} |
| RD_092371252478_000 | computation | Reference Data From Materials Project: {formula:SiCuBr,spaceGroup:F-43m,id:mp-631422} |
| RD_092371528171_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni(SnH5)2,spaceGroup:P-62c,id:mp-24672} |
| RD_092389346040_000 | computation | Reference Data From Materials Project: {formula:Ga3Ru,spaceGroup:P4_2/mnm,id:mp-672204} |
| RD_092394679548_000 | computation | Reference Data From Materials Project: {formula:PmSbRh2,spaceGroup:Fm-3m,id:mp-862955} |
| RD_092410018482_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/c,id:mp-850094} |
| RD_092425960363_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(HO5)2,spaceGroup:P1,id:mp-765061} |
| RD_092426773299_000 | computation | Reference Data From Materials Project: {formula:CdSnP2,spaceGroup:I-42d,id:mp-5213} |
| RD_092453392142_000 | computation | Reference Data From Materials Project: {formula:Ac,spaceGroup:Fm-3m,id:mp-10018} |
| RD_092460635261_000 | computation | Reference Data From Materials Project: {formula:LiSnAsCO7,spaceGroup:P2_1,id:mp-771890} |
| RD_092481035995_000 | computation | Reference Data From Materials Project: {formula:Ce4MgRu,spaceGroup:F-43m,id:mp-866461} |
| RD_092484719347_000 | computation | Reference Data From Materials Project: {formula:K3CrO4,spaceGroup:I-42m,id:mp-19414} |
| RD_092498752155_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_092515116540_000 | computation | Reference Data From Materials Project: {formula:Yb29S30,spaceGroup:P1,id:mp-685187} |
| RD_092523792720_000 | computation | Reference Data From Materials Project: {formula:Cs3TmO3,spaceGroup:C2/m,id:mp-754971} |
| RD_092531565407_000 | computation | Reference Data From Materials Project: {formula:TaPt2,spaceGroup:Ccmm,id:mp-30849} |
| RD_092535184382_000 | computation | Reference Data From Materials Project: {formula:La4Ni3Pb4,spaceGroup:R3,id:mp-602393} |
| RD_092542838104_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:R-3m,id:mp-771789} |
| RD_092563644617_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_092565879691_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pcam,id:mp-705416} |
| RD_092582349553_000 | computation | Reference Data From Materials Project: {formula:Yb2(WO4)3,spaceGroup:Pnca,id:mp-763321} |
| RD_092587093455_000 | computation | Reference Data From Materials Project: {formula:NaCr2O4,spaceGroup:Fd-3m,id:mp-849216} |
| RD_092612744282_000 | computation | Reference Data From Materials Project: {formula:Tm2Nb2O7,spaceGroup:Fd-3m,id:mp-756751} |
| RD_092626330221_000 | computation | Reference Data From Materials Project: {formula:Ir,spaceGroup:Fm-3m,id:mp-101} |
| RD_092630750612_000 | computation | Reference Data From Materials Project: {formula:Fe2W2C,spaceGroup:Fd-3m,id:mp-504619} |
| RD_092630951996_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO5,spaceGroup:C2/c,id:mp-762801} |
| RD_092686646819_000 | computation | Reference Data From Materials Project: {formula:Co2SiO4,spaceGroup:Fd-3m,id:mp-19071} |
| RD_092707015298_000 | computation | Reference Data From Materials Project: {formula:K3Sn5Cl3F10,spaceGroup:Cmcm,id:mp-557665} |
| RD_092710712655_000 | computation | Reference Data From Materials Project: {formula:Ca19(Mg4H27)2,spaceGroup:Im3,id:mp-734733} |
| RD_092712893386_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Si2O13,spaceGroup:P-62m,id:mp-17059} |
| RD_092713599904_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Fm-3m,id:mp-1883} |
| RD_092715255484_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3IO12,spaceGroup:P-43n,id:mp-557456} |
| RD_092724444513_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)4,spaceGroup:C2/c,id:mp-757131} |
| RD_092731229529_000 | computation | Reference Data From Materials Project: {formula:Sr11(Ge2N3)2,spaceGroup:P4/nbm,id:mp-581913} |
| RD_092739341810_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P4_2/mmc,id:mp-776678} |
| RD_092748102557_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_092767111532_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:Pc,id:mp-764559} |
| RD_092768825745_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:Pm-3m,id:mp-569775} |
| RD_092816026147_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P3m1,id:mp-34425} |
| RD_092820178389_000 | computation | Reference Data From Materials Project: {formula:TmCo3B2,spaceGroup:P6/mmm,id:mp-5714} |
| RD_092831093195_000 | computation | Reference Data From Materials Project: {formula:K3BiPCO7,spaceGroup:P2_1/m,id:mp-767416} |
| RD_092842500993_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776363} |
| RD_092851585140_000 | computation | Reference Data From Materials Project: {formula:Na17Zr12Si11P7O72,spaceGroup:P1,id:mp-697308} |
| RD_092870381345_000 | computation | Reference Data From Materials Project: {formula:TaNO,spaceGroup:P2_1/c,id:mp-4165} |
| RD_092877319170_000 | computation | Reference Data From Materials Project: {formula:ZnSb,spaceGroup:Pbca,id:mp-753} |
| RD_092881160456_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P-3m1,id:mp-570081} |
| RD_092885595952_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(PO4)3,spaceGroup:C2/c,id:mp-778246} |
| RD_092887461387_000 | computation | Reference Data From Materials Project: {formula:NaGe2(PO4)3,spaceGroup:R-3,id:mp-542919} |
| RD_092896254920_000 | computation | Reference Data From Materials Project: {formula:LuHg,spaceGroup:Pm-3m,id:mp-2522} |
| RD_092905139146_000 | computation | Reference Data From Materials Project: {formula:RbCoO2,spaceGroup:Pbca,id:mp-704992} |
| RD_092909315949_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiO5,spaceGroup:P-1,id:mp-773385} |
| RD_092913873890_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SnO8,spaceGroup:P6_3mc,id:mp-769898} |
| RD_092939634292_000 | computation | Reference Data From Materials Project: {formula:Ba2La4Mn5SnO18,spaceGroup:P1,id:mp-743694} |
| RD_092946651380_000 | computation | Reference Data From Materials Project: {formula:Eu2SeO2,spaceGroup:I4/mmm,id:mp-753314} |
| RD_092950267087_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2HO8,spaceGroup:P2_1,id:mp-779995} |
| RD_092957560305_000 | computation | Reference Data From Materials Project: {formula:NaFe(WO4)2,spaceGroup:P2/c,id:mp-25534} |
| RD_092966651900_000 | computation | Reference Data From Materials Project: {formula:Ca3MnO4,spaceGroup:Cmmm,id:mp-764227} |
| RD_092970178156_000 | computation | Reference Data From Materials Project: {formula:Rb4GeO4,spaceGroup:P2_1/c,id:mp-18464} |
| RD_092982704604_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_093004795650_000 | computation | CuN 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_093008473219_000 | computation | Reference Data From Materials Project: {formula:AcSe3,spaceGroup:P6_3/mmc,id:mp-867800} |
| RD_093011453176_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-705357} |
| RD_093016696816_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)2,spaceGroup:P2_1/c,id:mp-767104} |
| RD_093026068407_000 | computation | Reference Data From Materials Project: {formula:Pr(CoAs)2,spaceGroup:I4/mmm,id:mp-571008} |
| RD_093081990713_000 | computation | Reference Data From Materials Project: {formula:Na3VO3,spaceGroup:C2/c,id:mp-778222} |
| RD_093082339241_000 | computation | Reference Data From Materials Project: {formula:ZrCo2Sn,spaceGroup:Fm-3m,id:mp-22503} |
| RD_093100939815_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P-1,id:mp-26658} |
| RD_093103112367_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_093103973843_000 | computation | Reference Data From Materials Project: {formula:Cs3H(SeO4)2,spaceGroup:C2/m,id:mp-23980} |
| RD_093109484570_000 | computation | Reference Data From Materials Project: {formula:Hf2ReOs,spaceGroup:Fm-3m,id:mp-864927} |
| RD_093111897475_000 | computation | Reference Data From Materials Project: {formula:In4Cu9,spaceGroup:P-43m,id:mp-683917} |
| RD_093112029902_000 | computation | Sr in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_093119765499_000 | computation | Reference Data From Materials Project: {formula:AuBrF6,spaceGroup:P2_1,id:mp-30159} |
| RD_093132063870_000 | computation | Reference Data From Materials Project: {formula:KBS4(ClO3)4,spaceGroup:Cc,id:mp-560423} |
| RD_093151053901_000 | computation | Reference Data From Materials Project: {formula:CsGaH24(SO10)2,spaceGroup:Pa3,id:mp-738629} |
| RD_093159381517_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19533} |
| RD_093166598170_000 | computation | ClNa 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_093172034927_000 | computation | Reference Data From Materials Project: {formula:Gd(IO3)3,spaceGroup:P2_1/c,id:mp-560489} |
| RD_093187221272_000 | computation | Reference Data From Materials Project: {formula:Zr(Se2Cl3)2,spaceGroup:Pnaa,id:mp-30113} |
| RD_093193941056_000 | computation | Reference Data From Materials Project: {formula:Ba3BiRu2O9,spaceGroup:C2/c,id:mp-556602} |
| RD_093206412040_000 | computation | Reference Data From Materials Project: {formula:TbSi2Rh3,spaceGroup:P6/mmm,id:mp-754875} |
| RD_093211765372_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:Ccmm,id:mp-756705} |
| RD_093218382917_000 | computation | Reference Data From Materials Project: {formula:Na4Ni5(P3O11)2,spaceGroup:P2_1/c,id:mp-566578} |
| RD_093243252063_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_836705085744_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_836705085744_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_093245275772_000 | computation | Reference Data From Materials Project: {formula:ErMgHg2,spaceGroup:Fm-3m,id:mp-863674} |
| RD_093256686726_000 | computation | Reference Data From Materials Project: {formula:W(S4Cl3)2,spaceGroup:P-1,id:mp-28575} |
| RD_093263979266_000 | computation | Reference Data From Materials Project: {formula:Lu2OsPd,spaceGroup:Fm-3m,id:mp-865336} |
| RD_093271625254_000 | computation | Reference Data From Materials Project: {formula:HoNi4B,spaceGroup:P6/mmm,id:mp-10398} |
| RD_093312484377_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:Pn2_1m,id:mp-763291} |
| RD_093315117260_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P-3m1,id:mp-570081} |
| RD_093316052163_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P2_1/c,id:mp-771296} |
| RD_093330770840_000 | computation | Reference Data From Materials Project: {formula:LiSnIr2,spaceGroup:Fm-3m,id:mp-864768} |
| RD_093340084563_000 | computation | Reference Data From Materials Project: {formula:NaSe,spaceGroup:P6_3/mmc,id:mp-15668} |
| RD_093344408860_000 | computation | Si in AFLOW crystal prototype A_cF136_227_aeg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_093351267893_000 | computation | Reference Data From Materials Project: {formula:Cs2BeO2,spaceGroup:I4/mmm,id:mp-754976} |
| RD_093375616269_000 | computation | Reference Data From Materials Project: {formula:Nd4S3NCl3,spaceGroup:P6_3mc,id:mp-559514} |
| RD_093381920096_000 | computation | Reference Data From Materials Project: {formula:Na20Zr11Si10(PO9)8,spaceGroup:P1,id:mp-677692} |
| RD_093387965737_000 | computation | Reference Data From Materials Project: {formula:PuPt2,spaceGroup:Fd-3m,id:mp-20644} |
| RD_093393781994_000 | computation | Reference Data From Materials Project: {formula:Rb4(BS)9,spaceGroup:P-1,id:mp-31060} |
| RD_093395080283_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Fm-3m,id:mp-568560} |
| RD_093445669261_000 | computation | Reference Data From Materials Project: {formula:MgH12(NO6)2,spaceGroup:P2_1/c,id:mp-734042} |
| RD_093467894646_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:P-31m,id:mp-548170} |
| RD_093480247698_000 | computation | PtV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_093526692678_000 | computation | Reference Data From Materials Project: {formula:Li3Cd,spaceGroup:Fm-3m,id:mp-867343} |
| RD_093533940802_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:R-3,id:mp-4482} |
| RD_093540299555_000 | computation | Reference Data From Materials Project: {formula:CaU(SeO4)2,spaceGroup:P-1,id:mp-554227} |
| RD_093548527503_000 | computation | Reference Data From Materials Project: {formula:Co2As2O5,spaceGroup:P-1,id:mp-705094} |
| RD_093551528256_000 | computation | Reference Data From Materials Project: {formula:Na4Be2Si6Sn(HO5)4,spaceGroup:C2/c,id:mp-706336} |
| RD_093595112721_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Cr3Fe3O16,spaceGroup:Cm,id:mp-770520} |
| RD_093596258609_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:P2_1/c,id:mp-778506} |
| RD_093641617373_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Cc,id:mp-850501} |
| RD_093648361647_000 | computation | Reference Data From Materials Project: {formula:NiH12(ClO6)2,spaceGroup:Pa3,id:mp-744217} |
| RD_093651266899_000 | computation | Reference Data From Materials Project: {formula:H8Se2N2O5,spaceGroup:P2_12_12_1,id:mp-707226} |
| RD_093662124383_000 | computation | Reference Data From Materials Project: {formula:YMgAg2,spaceGroup:Fm-3m,id:mp-866162} |
| RD_093680387910_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:P2_1/c,id:mp-556505} |
| RD_093680467137_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_093705975409_000 | computation | Reference Data From Materials Project: {formula:Li4CoOF4,spaceGroup:I4/mmm,id:mp-765685} |
| RD_093708084599_000 | computation | Reference Data From Materials Project: {formula:Ni6Mo6C,spaceGroup:Fd-3m,id:mp-30052} |
| RD_093754924279_000 | computation | Reference Data From Materials Project: {formula:YbInAu,spaceGroup:P-62m,id:mp-570912} |
| RD_093756063467_000 | computation | Reference Data From Materials Project: {formula:Tm2CdS4,spaceGroup:Fd-3m,id:mp-4324} |
| RD_093788238303_000 | computation | Reference Data From Materials Project: {formula:TiSe2,spaceGroup:P-3m1,id:mp-2194} |
| RD_093807123122_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_093818816233_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1/c,id:mp-541668} |
| RD_093848628148_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P1,id:mp-655586} |
| RD_093857979189_000 | computation | CaCd in AFLOW crystal prototype A3B2_tP20_136_dfg_j (Zr3Al2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_093858544275_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-775252} |
| RD_093876000083_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O9,spaceGroup:C2/c,id:mp-770655} |
| RD_093878003346_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_141509512970_000 and ClusterEnergyAndForces_4atom_Si__TE_141509512970_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_093882210342_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770318} |
| RD_093891614629_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(Si2O5)3,spaceGroup:P6/mcc,id:mp-779823} |
| RD_093899955246_000 | computation | Reference Data From Materials Project: {formula:ReI3,spaceGroup:P2_1/m,id:mp-573815} |
| RD_093901015430_000 | computation | Reference Data From Materials Project: {formula:AgH9O5,spaceGroup:P2_12_12_1,id:mp-769296} |
| RD_093901436042_000 | computation | Reference Data From Materials Project: {formula:LiMn2P3O11,spaceGroup:C2,id:mp-540021} |
| RD_093934637601_000 | computation | Reference Data From Materials Project: {formula:ZrBe13,spaceGroup:Fm-3c,id:mp-30445} |
| RD_093945544970_000 | computation | Reference Data From Materials Project: {formula:Ca2GaFeO5,spaceGroup:Pnam,id:mp-648069} |
| RD_093946724705_000 | computation | Reference Data From Materials Project: {formula:KSm2Cl5,spaceGroup:P2_1/c,id:mp-568044} |
| RD_093951904856_000 | computation | Reference Data From Materials Project: {formula:Ca3(CoO3)2,spaceGroup:R-3c,id:mp-18792} |
| RD_093960324360_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_093984444612_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO3)5,spaceGroup:Pc,id:mp-31711} |
| RD_093992649827_000 | computation | Reference Data From Materials Project: {formula:SrNi2Ge,spaceGroup:P6_3/mmc,id:mp-12520} |
| RD_093994874653_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P-1,id:mp-694722} |
| RD_094006306680_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:F2dd,id:mp-779908} |
| RD_094020130349_000 | computation | Reference Data From Materials Project: {formula:Al2Si4O11,spaceGroup:P-1,id:mp-707135} |
| RD_094024343760_000 | computation | ClI in AFLOW crystal prototype AB_mP16_14_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_094062565466_000 | computation | Reference Data From Materials Project: {formula:KAsSe2,spaceGroup:Cc,id:mp-14659} |
| RD_094067576438_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:Im3,id:mp-2789} |
| RD_094080611771_000 | computation | Reference Data From Materials Project: {formula:Na6Co2P(CO4)4,spaceGroup:Fd3,id:mp-770874} |
| RD_094095307549_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/m,id:mp-25490} |
| RD_094097937809_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P2_1/c,id:mp-770678} |
| RD_094128147677_000 | computation | Reference Data From Materials Project: {formula:VH10S2(NO4)2,spaceGroup:P2_1/c,id:mp-743676} |
| RD_094164996271_000 | computation | Reference Data From Materials Project: {formula:Cr3(PO4)2,spaceGroup:P2_12_12_1,id:mp-579247} |
| RD_094170671728_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P1,id:mp-626582} |
| RD_094171946511_000 | computation | Reference Data From Materials Project: {formula:InSiTe3,spaceGroup:P3,id:mp-574250} |
| RD_094216354764_000 | computation | Reference Data From Materials Project: {formula:YCu(WO4)2,spaceGroup:P-1,id:mp-504864} |
| RD_094228150397_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3m,id:mp-547864} |
| RD_094242260926_000 | computation | Reference Data From Materials Project: {formula:Tm2Pb2O7,spaceGroup:Fd-3m,id:mp-752411} |
| RD_094257752516_000 | computation | Reference Data From Materials Project: {formula:Li(Co3P2)2,spaceGroup:P-6m2,id:mp-8864} |
| RD_094259748817_000 | computation | Reference Data From Materials Project: {formula:Al2H18SO15,spaceGroup:P2_1/c,id:mp-720965} |
| RD_094262120210_000 | computation | Reference Data From Materials Project: {formula:Co3W,spaceGroup:P6_3/mmc,id:mp-2157} |
| RD_094264786110_000 | computation | Reference Data From Materials Project: {formula:Tb3CuSnS7,spaceGroup:P6_3,id:mp-554781} |
| RD_094283862925_000 | computation | Reference Data From Materials Project: {formula:Ba39Li80N9,spaceGroup:I-42m,id:mp-647275} |
| RD_094296397288_000 | computation | Reference Data From Materials Project: {formula:CsZnB(PO4)2,spaceGroup:P-1,id:mp-560244} |
| RD_094297631013_000 | computation | Reference Data From Materials Project: {formula:SrCuBi,spaceGroup:P6_3/mmc,id:mp-30451} |
| RD_094298628164_000 | computation | Reference Data From Materials Project: {formula:Sr2Co2O5,spaceGroup:I4/mmm,id:mp-37331} |
| RD_094309767190_000 | computation | Reference Data From Materials Project: {formula:K11(In2Bi3)3,spaceGroup:P-1,id:mp-680539} |
| RD_094317619635_000 | computation | Reference Data From Materials Project: {formula:Ga2NiO4,spaceGroup:Imma,id:mp-35236} |
| RD_094327973175_000 | computation | Reference Data From Materials Project: {formula:SmTl3,spaceGroup:Pm-3m,id:mp-11569} |
| RD_094329821338_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_094357858966_000 | computation | Reference Data From Materials Project: {formula:K3Nb4Mo4(PO4)12,spaceGroup:P1,id:mp-743837} |
| RD_094362211923_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_698669662558_000 and ClusterEnergyAndForces_4atom_Si__TE_698669662558_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_094369876412_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O11,spaceGroup:C2,id:mp-32108} |
| RD_094374120819_000 | computation | Reference Data From Materials Project: {formula:Gd2ZnRu,spaceGroup:Fm-3m,id:mp-866217} |
| RD_094381807919_000 | computation | Reference Data From Materials Project: {formula:LuU4S5O4,spaceGroup:I4/mmm,id:mp-556671} |
| RD_094392953663_000 | computation | Reference Data From Materials Project: {formula:TaTiMn2,spaceGroup:Fm-3m,id:mp-867821} |
| RD_094410233731_000 | computation | Reference Data From Materials Project: {formula:NdTiGe,spaceGroup:P4/nmm,id:mp-22331} |
| RD_094411190002_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P-1,id:mp-779190} |
| RD_094424191385_000 | computation | Reference Data From Materials Project: {formula:DyPd,spaceGroup:Pm-3m,id:mp-2226} |
| RD_094430630903_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pc2_1n,id:mp-764340} |
| RD_094449056482_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_094467832425_000 | computation | Reference Data From Materials Project: {formula:Ba9La5Br33,spaceGroup:P-1,id:mp-851112} |
| RD_094495970609_000 | computation | Reference Data From Materials Project: {formula:Ni(WO4)2,spaceGroup:P-1,id:mp-510764} |
| RD_094496124718_000 | computation | Reference Data From Materials Project: {formula:Sr(CoGe)2,spaceGroup:I4/mmm,id:mp-7361} |
| RD_094502886212_000 | computation | Reference Data From Materials Project: {formula:NdMnSbO,spaceGroup:P4/nmm,id:mp-18755} |
| RD_094502937571_000 | computation | Reference Data From Materials Project: {formula:TiFe3Cu2(PO4)6,spaceGroup:R3,id:mp-775996} |
| RD_094506287255_000 | computation | Reference Data From Materials Project: {formula:K3AuO,spaceGroup:Pm-3m,id:mp-9200} |
| RD_094510937587_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-779935} |
| RD_094515452284_000 | computation | Reference Data From Materials Project: {formula:Ba13Bi11O36,spaceGroup:P-1,id:mp-758120} |
| RD_094522192824_000 | computation | Reference Data From Materials Project: {formula:GaSe3N2Cl5,spaceGroup:P2_1/c,id:mp-569902} |
| RD_094557772838_000 | computation | Reference Data From Materials Project: {formula:RbVF3,spaceGroup:Pm-3m,id:mp-556424} |
| RD_094569336226_000 | computation | Reference Data From Materials Project: {formula:CoReB,spaceGroup:Pmnb,id:mp-21464} |
| RD_094569385011_000 | computation | Reference Data From Materials Project: {formula:Ba6YBr15,spaceGroup:P2_1/c,id:mp-777481} |
| RD_094583306389_000 | computation | Reference Data From Materials Project: {formula:AlH14C4NOF4,spaceGroup:P-1,id:mp-572874} |
| RD_094611822831_000 | computation | Reference Data From Materials Project: {formula:RbIn(MoO4)2,spaceGroup:P-3m1,id:mp-504506} |
| RD_094637122944_000 | computation | Reference Data From Materials Project: {formula:TbCO3,spaceGroup:P2_1/m,id:mp-755605} |
| RD_094642888793_000 | computation | Reference Data From Materials Project: {formula:EuSn3,spaceGroup:Pm-3m,id:mp-20387} |
| RD_094647504603_000 | computation | CN in AFLOW crystal prototype A3B4_cP7_215_c_e (carbo-nitride; C3N4, ICSD #41951). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_094658675506_000 | computation | Reference Data From Materials Project: {formula:HfZrO4,spaceGroup:Cm,id:mp-781634} |
| RD_094665223345_000 | computation | Reference Data From Materials Project: {formula:CaSiNi2,spaceGroup:P6_3/mmc,id:mp-10797} |
| RD_094673001214_000 | computation | Reference Data From Materials Project: {formula:KCuS,spaceGroup:Pmcn,id:mp-28270} |
| RD_094690284144_000 | computation | Reference Data From Materials Project: {formula:Na2CdSn,spaceGroup:P6_3/mmc,id:mp-30492} |
| RD_094698986494_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr2Fe3O16,spaceGroup:Cm,id:mp-771902} |
| RD_094719012560_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:C2/c,id:mp-770592} |
| RD_094719827849_000 | computation | Reference Data From Materials Project: {formula:Rb4Hf3S14,spaceGroup:C2/c,id:mp-542012} |
| RD_094733522020_000 | computation | Reference Data From Materials Project: {formula:Ba2CoSe2(ClO3)2,spaceGroup:Pmnn,id:mp-629701} |
| RD_094740127719_000 | computation | PtTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_094753373720_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-758071} |
| RD_094755566778_000 | computation | Reference Data From Materials Project: {formula:Sr6Bi2O11,spaceGroup:P4/nmm,id:mp-675103} |
| RD_094760354363_000 | computation | Reference Data From Materials Project: {formula:Pr2Mo2C3,spaceGroup:P2_1/c,id:mp-31225} |
| RD_094768649462_000 | computation | Reference Data From Materials Project: {formula:Sr2TiO4,spaceGroup:I4/mmm,id:mp-5532} |
| RD_094810299841_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:P6_3/mmc,id:mp-141} |
| RD_094849766900_000 | computation | Reference Data From Materials Project: {formula:CsAu,spaceGroup:Pm-3m,id:mp-2667} |
| RD_094851495844_000 | computation | Reference Data From Materials Project: {formula:LiNi2OF3,spaceGroup:Pmnb,id:mp-865134} |
| RD_094858927824_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:Cc,id:mp-32352} |
| RD_094864995854_000 | computation | Reference Data From Materials Project: {formula:Zn(PtO2)3,spaceGroup:Cmmm,id:mp-8207} |
| RD_094879799959_000 | computation | Reference Data From Materials Project: {formula:MnAl6,spaceGroup:Cmcm,id:mp-173} |
| RD_094884541795_000 | computation | Reference Data From Materials Project: {formula:SmGa4Co,spaceGroup:Ccmm,id:mp-22131} |
| RD_094939200150_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2V3Co3O16,spaceGroup:Cm,id:mp-775090} |
| RD_094949152116_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Cmce,id:mp-765932} |
| RD_094955440820_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_094957644088_000 | computation | Reference Data From Materials Project: {formula:Lu2Co2O7,spaceGroup:Fd-3m,id:mp-771384} |
| RD_094964688381_000 | computation | Reference Data From Materials Project: {formula:Li2Bi2B2O7,spaceGroup:P2_1/c,id:mp-768765} |
| RD_094975325461_000 | computation | Reference Data From Materials Project: {formula:Li2CrS3,spaceGroup:C2/c,id:mp-756176} |
| RD_094986008344_000 | computation | Reference Data From Materials Project: {formula:Rb4Mg3H10,spaceGroup:Cmce,id:mp-24662} |
| RD_094988437003_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO4)2,spaceGroup:P2_1/c,id:mp-762184} |
| RD_094998929744_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095016551453_000 | computation | Reference Data From Materials Project: {formula:LuPO4,spaceGroup:I4_1/amd,id:mp-2940} |
| RD_095033389851_000 | computation | Reference Data From Materials Project: {formula:NdTa7O19,spaceGroup:P-6c2,id:mp-14676} |
| RD_095034406921_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu(PO4)3,spaceGroup:R-3c,id:mp-775240} |
| RD_095036291049_000 | computation | Reference Data From Materials Project: {formula:TlClO4,spaceGroup:F-43m,id:mp-30530} |
| RD_095041795440_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-774377} |
| RD_095062152178_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(CuO8)2,spaceGroup:Cm,id:mp-763962} |
| RD_095067140612_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625774} |
| RD_095085011780_000 | computation | Reference Data From Materials Project: {formula:LaNb2ClO6,spaceGroup:Pmcn,id:mp-554475} |
| RD_095092547998_000 | computation | Reference Data From Materials Project: {formula:YbBi2IO4,spaceGroup:P4/mmm,id:mp-628599} |
| RD_095103159136_000 | computation | Reference Data From Materials Project: {formula:TbLiHg2,spaceGroup:Fm-3m,id:mp-864804} |
| RD_095105985454_000 | computation | Reference Data From Materials Project: {formula:AgSbPbS3,spaceGroup:P2_1/c,id:mp-560848} |
| RD_095107249347_000 | computation | Reference Data From Materials Project: {formula:LaP,spaceGroup:Fm-3m,id:mp-2384} |
| RD_095129441491_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P2_1,id:mp-25631} |
| RD_095140592088_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:C2/m,id:mp-759868} |
| RD_095153188189_000 | computation | Reference Data From Materials Project: {formula:Er6MnBi2,spaceGroup:P-62m,id:mp-23039} |
| RD_095170928013_000 | computation | Reference Data From Materials Project: {formula:InBr2,spaceGroup:Pnna,id:mp-568108} |
| RD_095173080694_000 | computation | Reference Data From Materials Project: {formula:DySnPd2,spaceGroup:Fm-3m,id:mp-21014} |
| RD_095180732343_000 | computation | Reference Data From Materials Project: {formula:Pm3Sn,spaceGroup:Pm-3m,id:mp-867164} |
| RD_095195710182_000 | computation | Reference Data From Materials Project: {formula:Ti3Pt,spaceGroup:Pm-3n,id:mp-2339} |
| RD_095205376511_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095259175399_000 | computation | Reference Data From Materials Project: {formula:Sr2CoO4,spaceGroup:I4/mmm,id:mp-18724} |
| RD_095260744225_000 | computation | Reference Data From Materials Project: {formula:NaZnP2HO7,spaceGroup:P-1,id:mp-23799} |
| RD_095263574830_000 | computation | Reference Data From Materials Project: {formula:Li3AuO3,spaceGroup:P4_2/mnm,id:mp-7471} |
| RD_095270362661_000 | computation | Reference Data From Materials Project: {formula:HoAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-8888} |
| RD_095304506426_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762476} |
| RD_095304834253_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Fm-3m,id:mp-22903} |
| RD_095308641070_000 | computation | Reference Data From Materials Project: {formula:Al2PbO4,spaceGroup:C2cm,id:mp-21892} |
| RD_095330928645_000 | computation | Reference Data From Materials Project: {formula:NiPbF6,spaceGroup:R-3,id:mp-559408} |
| RD_095350726110_000 | computation | Reference Data From Materials Project: {formula:Cu4W(SCl)4,spaceGroup:I4/mmm,id:mp-672345} |
| RD_095362301586_000 | computation | Reference Data From Materials Project: {formula:ZnPH5C2N4O3,spaceGroup:P2_1/c,id:mp-766204} |
| RD_095367237866_000 | computation | Reference Data From Materials Project: {formula:Cu3H4SO8,spaceGroup:Pnma,id:mp-697994} |
| RD_095368694404_000 | computation | Reference Data From Materials Project: {formula:BeAu,spaceGroup:P2_13,id:mp-30365} |
| RD_095371974171_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-868149} |
| RD_095387854414_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3NiO8,spaceGroup:Cc,id:mp-764043} |
| RD_095390580186_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_095392433999_000 | computation | Reference Data From Materials Project: {formula:Ce3Tl,spaceGroup:Pm-3m,id:mp-21412} |
| RD_095397101779_000 | computation | Reference Data From Materials Project: {formula:Mg3Ga7Co2,spaceGroup:C2/c,id:mp-571626} |
| RD_095399291740_000 | computation | Reference Data From Materials Project: {formula:Yb3S4,spaceGroup:Pmnb,id:mp-540678} |
| RD_095410251427_000 | computation | Reference Data From Materials Project: {formula:NaCrS2,spaceGroup:P-3m1,id:mp-637292} |
| RD_095410795785_000 | computation | Reference Data From Materials Project: {formula:TbSeClO3,spaceGroup:Pmnb,id:mp-554903} |
| RD_095440113853_000 | computation | Reference Data From Materials Project: {formula:V2Pb3O8,spaceGroup:R-3m,id:mp-25110} |
| RD_095446386150_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095458332724_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095467223338_000 | computation | CSi in AFLOW crystal prototype AB_hR14_160_7a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_095479055200_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_095488049503_000 | computation | Reference Data From Materials Project: {formula:Mn5(P3O11)2,spaceGroup:P2_1/c,id:mp-31954} |
| RD_095505094623_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_095518296170_000 | computation | Reference Data From Materials Project: {formula:LaAgO3,spaceGroup:R3c,id:mp-768308} |
| RD_095531566898_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1,id:mp-765968} |
| RD_095541408848_000 | computation | Reference Data From Materials Project: {formula:Sr(H2O3)2,spaceGroup:C2/c,id:mp-625812} |
| RD_095555563001_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe5O12,spaceGroup:C2,id:mp-771089} |
| RD_095565356961_000 | computation | Reference Data From Materials Project: {formula:La7Sb11Br4,spaceGroup:Pmcn,id:mp-570305} |
| RD_095573178156_000 | computation | Reference Data From Materials Project: {formula:KMo2(PO4)3,spaceGroup:Pnma,id:mp-579378} |
| RD_095582134197_000 | computation | Reference Data From Materials Project: {formula:Na2MnCl4,spaceGroup:Pmcb,id:mp-27280} |
| RD_095593654373_000 | computation | Reference Data From Materials Project: {formula:Sr2Re4H16C3(N2O7)3,spaceGroup:F2dd,id:mp-736225} |
| RD_095599669825_000 | computation | OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_095600486767_000 | computation | Reference Data From Materials Project: {formula:VBP2H5NO9,spaceGroup:P2_1/c,id:mp-25798} |
| RD_095604448899_000 | computation | Reference Data From Materials Project: {formula:As2PbO6,spaceGroup:P-31m,id:mp-20015} |
| RD_095607097419_000 | computation | Reference Data From Materials Project: {formula:TmAl3,spaceGroup:Pm-3m,id:mp-768} |
| RD_095623382079_000 | computation | Reference Data From Materials Project: {formula:La3Ge3Cl2,spaceGroup:C2/m,id:mp-582828} |
| RD_095635950857_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_095644709338_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Imma,id:mp-5392} |
| RD_095677236071_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(PO4)4,spaceGroup:P2_1,id:mp-31654} |
| RD_095679047551_000 | computation | Reference Data From Materials Project: {formula:Tb2AlCo2,spaceGroup:Immm,id:mp-13432} |
| RD_095704885352_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-850101} |
| RD_095712229816_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3SiO8,spaceGroup:P2/m,id:mp-761765} |
| RD_095715069734_000 | computation | Reference Data From Materials Project: {formula:CaPH3O4,spaceGroup:P2_1/c,id:mp-24170} |
| RD_095721285861_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:C2/m,id:mp-767705} |
| RD_095729169183_000 | computation | Reference Data From Materials Project: {formula:MnAsPd2,spaceGroup:Fm-3m,id:mp-12559} |
| RD_095737639717_000 | computation | Reference Data From Materials Project: {formula:H10SO8,spaceGroup:P-42_1c,id:mp-24118} |
| RD_095738016674_000 | computation | Reference Data From Materials Project: {formula:LaH6(ClO3)3,spaceGroup:P-62c,id:mp-554650} |
| RD_095743213158_000 | computation | Reference Data From Materials Project: {formula:Er(ClO4)3,spaceGroup:P6_3/m,id:mp-29888} |
| RD_095750019737_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:C2/c,id:mp-6340} |
| RD_095753578528_000 | computation | Reference Data From Materials Project: {formula:Ba2Ge2Te5,spaceGroup:Pc2_1n,id:mp-17885} |
| RD_095755211475_000 | computation | Reference Data From Materials Project: {formula:Mg5In2,spaceGroup:Imcb,id:mp-22570} |
| RD_095758804069_000 | computation | Reference Data From Materials Project: {formula:Mg4AlSi6,spaceGroup:C2/m,id:mp-31405} |
| RD_095768980297_000 | computation | Reference Data From Materials Project: {formula:ScMo3O8,spaceGroup:C2,id:mp-632694} |
| RD_095774346191_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Im-3m,id:mp-75} |
| RD_095802089273_000 | computation | Reference Data From Materials Project: {formula:Dy6FeTe2,spaceGroup:P-62m,id:mp-10516} |
| RD_095808714904_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:C2/m,id:mp-775130} |
| RD_095842844497_000 | computation | Reference Data From Materials Project: {formula:Te2Mo3Se7Br10,spaceGroup:P-1,id:mp-645663} |
| RD_095855833991_000 | computation | Reference Data From Materials Project: {formula:KNd(WO4)2,spaceGroup:C2/m,id:mp-566034} |
| RD_095879685751_000 | computation | Reference Data From Materials Project: {formula:NdFeAsO,spaceGroup:P4/nmm,id:mp-622621} |
| RD_095887312547_000 | computation | Reference Data From Materials Project: {formula:Tb(AlGe)2,spaceGroup:P-3m1,id:mp-7157} |
| RD_095937541259_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3WO8,spaceGroup:P4_332,id:mp-761941} |
| RD_095955358147_000 | computation | Reference Data From Materials Project: {formula:Ce(FeP3)4,spaceGroup:Im3,id:mp-16272} |
| RD_095968880839_000 | computation | Reference Data From Materials Project: {formula:Cu2BiAsO6,spaceGroup:Pmcn,id:mp-669361} |
| RD_095968927685_000 | computation | Reference Data From Materials Project: {formula:LiTiMnO4,spaceGroup:P4_322,id:mp-775623} |
| RD_095971398117_000 | computation | Reference Data From Materials Project: {formula:HoH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-541101} |
| RD_095978103568_000 | computation | Reference Data From Materials Project: {formula:CeFeAsO,spaceGroup:P4mm,id:mp-605060} |
| RD_095984621511_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_096002573768_000 | computation | Reference Data From Materials Project: {formula:CdO2,spaceGroup:Pa3,id:mp-2310} |
| RD_096002773762_000 | computation | Reference Data From Materials Project: {formula:Sc5Si3,spaceGroup:P6_3/mcm,id:mp-7822} |
| RD_096032046198_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb,spaceGroup:Pm-3n,id:mp-1412} |
| RD_096032484060_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSiO4,spaceGroup:P2_1/c,id:mp-17288} |
| RD_096034335168_000 | computation | Reference Data From Materials Project: {formula:Lu4C7,spaceGroup:P2_1/c,id:mp-15178} |
| RD_096049180466_000 | computation | Reference Data From Materials Project: {formula:NaFe5O8,spaceGroup:R-3m,id:mp-764200} |
| RD_096056483486_000 | computation | Reference Data From Materials Project: {formula:Li6Cr5O12,spaceGroup:P2_1,id:mp-781691} |
| RD_096058387925_000 | computation | Reference Data From Materials Project: {formula:CdHg2SO6,spaceGroup:P-1,id:mp-560904} |
| RD_096061603696_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_096088221824_000 | computation | Reference Data From Materials Project: {formula:TiFeO3,spaceGroup:P1,id:mp-694948} |
| RD_096102071336_000 | computation | Reference Data From Materials Project: {formula:Ce2TeO2,spaceGroup:I4/mmm,id:mp-4873} |
| RD_096103187114_000 | computation | Reference Data From Materials Project: {formula:ErS,spaceGroup:Fm-3m,id:mp-1623} |
| RD_096115713466_000 | computation | Reference Data From Materials Project: {formula:Co5RuO8,spaceGroup:P-1,id:mp-706529} |
| RD_096123498023_000 | computation | Reference Data From Materials Project: {formula:Li2(FeO2)3,spaceGroup:Fddd,id:mp-763692} |
| RD_096134079029_000 | computation | CuPd in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_096161370618_000 | computation | Reference Data From Materials Project: {formula:Os,spaceGroup:P6_3/mmc,id:mp-49} |
| RD_096172441913_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:P-3m1,id:mp-2285} |
| RD_096185439950_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4O8,spaceGroup:Pm,id:mp-755615} |
| RD_096225347895_000 | computation | Reference Data From Materials Project: {formula:PrH2,spaceGroup:Fm-3m,id:mp-24095} |
| RD_096226592239_000 | computation | Reference Data From Materials Project: {formula:TmGa3Ru,spaceGroup:Pm-3m,id:mp-17424} |
| RD_096243213294_000 | computation | Reference Data From Materials Project: {formula:EuHg,spaceGroup:Pm-3m,id:mp-11375} |
| RD_096245443889_000 | computation | Reference Data From Materials Project: {formula:Mn2Ru(CN)6,spaceGroup:P-31m,id:mp-569321} |
| RD_096258073983_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO2)2,spaceGroup:P4_2/mbc,id:mp-19231} |
| RD_096263445220_000 | computation | Reference Data From Materials Project: {formula:Li3VF8,spaceGroup:C222,id:mp-766949} |
| RD_096277230946_000 | computation | Reference Data From Materials Project: {formula:Li(Sn3Pd)2,spaceGroup:P4/mbm,id:mp-569331} |
| RD_096278777319_000 | computation | Reference Data From Materials Project: {formula:LiAgF6,spaceGroup:Ia3,id:mp-867677} |
| RD_096318907215_000 | computation | Reference Data From Materials Project: {formula:SrBr2,spaceGroup:P4/n,id:mp-32711} |
| RD_096364742397_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:C2/c,id:mp-625809} |
| RD_096378507808_000 | computation | Reference Data From Materials Project: {formula:Bi3BO6,spaceGroup:Pnma,id:mp-769033} |
| RD_096381774389_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Cmmm,id:mp-766158} |
| RD_096395036061_000 | computation | Reference Data From Materials Project: {formula:Cs2LaTa6(Br5O)3,spaceGroup:P-31c,id:mp-572512} |
| RD_096426301516_000 | computation | Reference Data From Materials Project: {formula:TaO,spaceGroup:Fm-3m,id:mp-1895} |
| RD_096435771536_000 | computation | Reference Data From Materials Project: {formula:YbNiSb,spaceGroup:F-43m,id:mp-568931} |
| RD_096442382520_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3/mmc,id:mp-723540} |
| RD_096457331354_000 | computation | Reference Data From Materials Project: {formula:Al2Si(O2F)2,spaceGroup:Pcmn,id:mp-6280} |
| RD_096457817535_000 | computation | Reference Data From Materials Project: {formula:Na2CuSbS3,spaceGroup:P2_1/c,id:mp-555871} |
| RD_096466899610_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3N,spaceGroup:Fd-3m,id:mp-722913} |
| RD_096476619359_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_096486606191_000 | computation | Reference Data From Materials Project: {formula:CsLa2CuSe4,spaceGroup:Cmcm,id:mp-505815} |
| RD_096492506721_000 | computation | Reference Data From Materials Project: {formula:ZnBSe2,spaceGroup:F-43m,id:mp-631528} |
| RD_096495246577_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2P(CO4)4,spaceGroup:C2/c,id:mp-771083} |
| RD_096498911933_000 | computation | Reference Data From Materials Project: {formula:La2Ni2O5,spaceGroup:C2/c,id:mp-19073} |
| RD_096528265963_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:C2/m,id:mp-764562} |
| RD_096544826377_000 | computation | Reference Data From Materials Project: {formula:Hf2CS,spaceGroup:P6_3/mmc,id:mp-13137} |
| RD_096553222457_000 | computation | Reference Data From Materials Project: {formula:K2Cr2O7,spaceGroup:P-1,id:mp-558015} |
| RD_096571033679_000 | computation | Reference Data From Materials Project: {formula:KNbS2,spaceGroup:P6_3/mmc,id:mp-7938} |
| RD_096583615714_000 | computation | Reference Data From Materials Project: {formula:LiNbCrO4,spaceGroup:Imma,id:mp-775081} |
| RD_096594991211_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_096595863207_000 | computation | Reference Data From Materials Project: {formula:Li3MnAsCO7,spaceGroup:P2_1/m,id:mp-771444} |
| RD_096603823768_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_096608096157_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Fm-3m,id:mp-933} |
| RD_096610558100_000 | computation | Reference Data From Materials Project: {formula:NiOF2,spaceGroup:P2_1/c,id:mp-767981} |
| RD_096634339047_000 | computation | Reference Data From Materials Project: {formula:CsCrI3,spaceGroup:P6_3/mmc,id:mp-27259} |
| RD_096665213582_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2(CO3)3,spaceGroup:I2_13,id:mp-558539} |
| RD_096666824836_000 | computation | Reference Data From Materials Project: {formula:TaZnRu2,spaceGroup:Fm-3m,id:mp-865234} |
| RD_096678000277_000 | computation | Reference Data From Materials Project: {formula:Li3VCrP2(HO5)2,spaceGroup:P1,id:mp-767626} |
| RD_096683221383_000 | computation | Reference Data From Materials Project: {formula:La12Ni6O25,spaceGroup:P1,id:mp-37843} |
| RD_096697417719_000 | computation | Reference Data From Materials Project: {formula:HfV2,spaceGroup:Fd-3m,id:mp-1043} |
| RD_096709717228_000 | computation | Reference Data From Materials Project: {formula:TlHO,spaceGroup:P1,id:mp-626690} |
| RD_096728563862_000 | computation | Reference Data From Materials Project: {formula:Tm2O3,spaceGroup:Ia3,id:mp-1767} |
| RD_096743625597_000 | computation | HW in AFLOW crystal prototype A3B_mP8_11_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_096744812631_000 | computation | Reference Data From Materials Project: {formula:GdIn3,spaceGroup:Pm-3m,id:mp-20258} |
| RD_096745235058_000 | computation | Reference Data From Materials Project: {formula:CeB2Rh3,spaceGroup:P6/mmm,id:mp-5757} |
| RD_096754486507_000 | computation | Reference Data From Materials Project: {formula:Zn(SbO2)2,spaceGroup:P4_2/mbc,id:mp-5388} |
| RD_096755749029_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:R-3c,id:mp-1047} |
| RD_096766372512_000 | computation | Reference Data From Materials Project: {formula:Cd2H2SO6,spaceGroup:C2/c,id:mp-634113} |
| RD_096769877861_000 | computation | Reference Data From Materials Project: {formula:NpRu2,spaceGroup:Fd-3m,id:mp-1036} |
| RD_096786329508_000 | computation | Reference Data From Materials Project: {formula:Nd3Ge5,spaceGroup:Fd2d,id:mp-2015} |
| RD_096791973585_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2(HO)12,spaceGroup:Ia-3d,id:mp-744565} |
| RD_096802595669_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Co3Sn3O16,spaceGroup:Cm,id:mp-771059} |
| RD_096806390223_000 | computation | Reference Data From Materials Project: {formula:Sn4BRh6,spaceGroup:P6_3/mmc,id:mp-30061} |
| RD_096807843161_000 | computation | Reference Data From Materials Project: {formula:Zr2(NiP)3,spaceGroup:Pmcn,id:mp-541909} |
| RD_096825184740_000 | computation | Reference Data From Materials Project: {formula:LaH2,spaceGroup:Fm-3m,id:mp-24153} |
| RD_096831170211_000 | computation | Reference Data From Materials Project: {formula:Rb4P2PbSe8,spaceGroup:Icma,id:mp-867964} |
| RD_096833038463_000 | computation | Reference Data From Materials Project: {formula:CeRh3C,spaceGroup:Pm-3m,id:mp-22519} |
| RD_096845233360_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_096856477262_000 | computation | Reference Data From Materials Project: {formula:LaTa2NO5,spaceGroup:P1,id:mp-776437} |
| RD_096863457322_000 | computation | Reference Data From Materials Project: {formula:Sr9NdFe5(MoO6)5,spaceGroup:P1,id:mp-698711} |
| RD_096879120443_000 | computation | Reference Data From Materials Project: {formula:CuSb2ClO3,spaceGroup:Cmc2_1,id:mp-554291} |
| RD_096880101095_000 | computation | Reference Data From Materials Project: {formula:EuPAu,spaceGroup:P6_3/mmc,id:mp-22783} |
| RD_096883399428_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_096883675183_000 | computation | Reference Data From Materials Project: {formula:CsPrZnTe3,spaceGroup:Cmcm,id:mp-12341} |
| RD_096904625386_000 | computation | Reference Data From Materials Project: {formula:H4NCl,spaceGroup:P-43m,id:mp-34337} |
| RD_096908084344_000 | computation | Reference Data From Materials Project: {formula:FeAg3H6(C3N4)2,spaceGroup:Cc,id:mp-690706} |
| RD_096919965605_000 | computation | Reference Data From Materials Project: {formula:Sc2CoRu,spaceGroup:Fm-3m,id:mp-867761} |
| RD_096924281492_000 | computation | Reference Data From Materials Project: {formula:UTc2Sn,spaceGroup:Fm-3m,id:mp-865409} |
| RD_096931681298_000 | computation | Reference Data From Materials Project: {formula:KBiH10C4O13,spaceGroup:Fdd2,id:mp-698353} |
| RD_096958563329_000 | computation | Reference Data From Materials Project: {formula:AgBiS2,spaceGroup:Cc,id:mp-675977} |
| RD_096976649430_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ho, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10765) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_096978930082_000 | computation | Reference Data From Materials Project: {formula:CsNaS,spaceGroup:P4/nmm,id:mp-6973} |
| RD_096987380109_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:R-3m,id:mp-755413} |
| RD_096992153972_000 | computation | MoPt in AFLOW crystal prototype A3B_cP8_223_c_a (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_097009210396_000 | computation | Reference Data From Materials Project: {formula:Tb2SO2,spaceGroup:P-3m1,id:mp-12668} |
| RD_097013200643_000 | computation | Reference Data From Materials Project: {formula:Sb2(PSe3)3,spaceGroup:P2_1/c,id:mp-15046} |
| RD_097076215179_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3NiO8,spaceGroup:R-3m,id:mp-772329} |
| RD_097077152211_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(SiO4)2,spaceGroup:C2,id:mp-767077} |
| RD_097107554139_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiO5,spaceGroup:P2_1nb,id:mp-764341} |
| RD_097125476196_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_097129601273_000 | computation | Reference Data From Materials Project: {formula:BiTeBr,spaceGroup:P3m1,id:mp-33723} |
| RD_097130146041_000 | computation | Reference Data From Materials Project: {formula:SrSi4CuO10,spaceGroup:P4/ncc,id:mp-14862} |
| RD_097132975284_000 | computation | Reference Data From Materials Project: {formula:CsH5O3,spaceGroup:Pc2_1b,id:mp-541005} |
| RD_097143534289_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1/c,id:mp-761664} |
| RD_097155956153_000 | computation | Reference Data From Materials Project: {formula:Li3Co2SbO6,spaceGroup:C2/m,id:mp-775107} |
| RD_097158821161_000 | computation | Reference Data From Materials Project: {formula:Ce2In8Co,spaceGroup:P4/mmm,id:mp-19989} |
| RD_097165467443_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:C2,id:mp-780553} |
| RD_097172608960_000 | computation | NiZr in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_097179178354_000 | computation | Reference Data From Materials Project: {formula:LiVOF4,spaceGroup:Cmc2_1,id:mp-850946} |
| RD_097183190158_000 | computation | Reference Data From Materials Project: {formula:Li2VFe3O8,spaceGroup:P4_332,id:mp-773776} |
| RD_097198463481_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-779179} |
| RD_097202208166_000 | computation | Reference Data From Materials Project: {formula:Ti3In,spaceGroup:P6_3/mmc,id:mp-866046} |
| RD_097204023928_000 | computation | Reference Data From Materials Project: {formula:Na3(Pt3O4)4,spaceGroup:Pmmm,id:mp-530998} |
| RD_097213832285_000 | computation | Reference Data From Materials Project: {formula:Li2UCl6,spaceGroup:P-31m,id:mp-676749} |
| RD_097226356655_000 | computation | Reference Data From Materials Project: {formula:K4C2O3,spaceGroup:P1,id:mp-35889} |
| RD_097230158521_000 | computation | Reference Data From Materials Project: {formula:CrHg5S2O5,spaceGroup:P-1,id:mp-555771} |
| RD_097239900730_000 | computation | Reference Data From Materials Project: {formula:NdH3(CO2)3,spaceGroup:R3m,id:mp-23837} |
| RD_097247318045_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_097277486276_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_738758220680_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_738758220680_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_097283294537_000 | computation | Reference Data From Materials Project: {formula:Rb4SiO4,spaceGroup:P2_1/c,id:mp-768813} |
| RD_097300625943_000 | computation | Reference Data From Materials Project: {formula:CeZn,spaceGroup:Pm-3m,id:mp-986} |
| RD_097301266860_000 | computation | Reference Data From Materials Project: {formula:TmNi4B,spaceGroup:P6/mmm,id:mp-10129} |
| RD_097305391728_000 | computation | Reference Data From Materials Project: {formula:Na3SrPCO7,spaceGroup:P2_1,id:mp-554145} |
| RD_097318701345_000 | computation | Reference Data From Materials Project: {formula:SrZnSi,spaceGroup:P6_3/mmc,id:mp-9556} |
| RD_097331953274_000 | computation | Reference Data From Materials Project: {formula:La4Cu3MoO12,spaceGroup:P2_1/m,id:mp-566991} |
| RD_097341708144_000 | computation | Reference Data From Materials Project: {formula:CrP6(WO8)3,spaceGroup:R3,id:mp-775489} |
| RD_097345164466_000 | computation | Reference Data From Materials Project: {formula:Al17(Re2Si)2,spaceGroup:Pm3,id:mp-16569} |
| RD_097365518974_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-569916} |
| RD_097367871085_000 | computation | Reference Data From Materials Project: {formula:K3Na(RuO4)2,spaceGroup:C2/c,id:mp-17902} |