An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_918283982206_000 | computation | Reference Data From Materials Project: {formula:CaSn3,spaceGroup:Pm-3m,id:mp-11290} |
| RD_918306007673_000 | computation | Reference Data From Materials Project: {formula:Li2TiFeO4,spaceGroup:P1,id:mp-769659} |
| RD_918324655338_000 | computation | Reference Data From Materials Project: {formula:PtPb,spaceGroup:P6_3/mmc,id:mp-21380} |
| RD_918336935479_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-752933} |
| RD_918353504462_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_247801781747_000 and ClusterEnergyAndForces_3atom_Si__TE_247801781747_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_918369542503_000 | computation | Reference Data From Materials Project: {formula:MnSnAu,spaceGroup:F-43m,id:mp-22027} |
| RD_918379447853_000 | computation | Reference Data From Materials Project: {formula:Sc5NCl8,spaceGroup:C2/m,id:mp-31025} |
| RD_918382266441_000 | computation | Reference Data From Materials Project: {formula:Li4Co3OF8,spaceGroup:Cm,id:mp-763942} |
| RD_918395653232_000 | computation | Reference Data From Materials Project: {formula:CrH,spaceGroup:P6_3mc,id:mp-24669} |
| RD_918398074351_000 | computation | Reference Data From Materials Project: {formula:Y5Mg24,spaceGroup:I-43m,id:mp-1988} |
| RD_918399797572_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P2_1,id:mp-778102} |
| RD_918428433268_000 | computation | Reference Data From Materials Project: {formula:TmNi5,spaceGroup:P6/mmm,id:mp-11526} |
| RD_918431989438_000 | computation | Reference Data From Materials Project: {formula:K2H4PtC6S6(N3O)2,spaceGroup:P2_1/c,id:mp-696056} |
| RD_918438694589_000 | computation | Reference Data From Materials Project: {formula:Sr2CoO3,spaceGroup:C2/m,id:mp-644424} |
| RD_918449246729_000 | computation | Reference Data From Materials Project: {formula:SrMg2FeH8,spaceGroup:P-3m1,id:mp-643004} |
| RD_918465009795_000 | computation | Reference Data From Materials Project: {formula:TcRh3,spaceGroup:P6_3/mmc,id:mp-867352} |
| RD_918472461894_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:P4_332,id:mp-773946} |
| RD_918487347572_000 | computation | Reference Data From Materials Project: {formula:ZnIn2O4,spaceGroup:Pnam,id:mp-770218} |
| RD_918496742045_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P2_1,id:mp-764883} |
| RD_918503759773_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-32424} |
| RD_918518033575_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmce,id:mp-600045} |
| RD_918527497801_000 | computation | Reference Data From Materials Project: {formula:Mn3B7BrO13,spaceGroup:F-43c,id:mp-567153} |
| RD_918531093275_000 | computation | Reference Data From Materials Project: {formula:NaAlCl4,spaceGroup:P2_12_12_1,id:mp-23363} |
| RD_918540274072_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556543} |
| RD_918550376218_000 | computation | Reference Data From Materials Project: {formula:BaCoO2,spaceGroup:P3_121,id:mp-19086} |
| RD_918557430585_000 | computation | Reference Data From Materials Project: {formula:Pr2Te2O7,spaceGroup:Fd-3m,id:mp-16152} |
| RD_918563204988_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:P-3m1,id:mp-570259} |
| RD_918565158159_000 | computation | Reference Data From Materials Project: {formula:Bi9Rh2I3,spaceGroup:P2_1/m,id:mp-541979} |
| RD_918580201303_000 | computation | Reference Data From Materials Project: {formula:TlCuHSeO5,spaceGroup:P2_1/m,id:mp-696931} |
| RD_918601981409_000 | computation | Reference Data From Materials Project: {formula:Na2MnGaF7,spaceGroup:P3_121,id:mp-554473} |
| RD_918623562581_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875} |
| RD_918625137090_000 | computation | Reference Data From Materials Project: {formula:Li3VO4,spaceGroup:Pcmn,id:mp-583094} |
| RD_918644206251_000 | computation | Reference Data From Materials Project: {formula:SmBi2BrO4,spaceGroup:P4/mmm,id:mp-550111} |
| RD_918650241056_000 | computation | Reference Data From Materials Project: {formula:Ag2W2O7,spaceGroup:P-1,id:mp-32537} |
| RD_918651433233_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pccn,id:mp-557465} |
| RD_918664542647_000 | computation | Reference Data From Materials Project: {formula:Sn3As4,spaceGroup:P-43m,id:mp-570377} |
| RD_918667446209_000 | computation | Reference Data From Materials Project: {formula:CaMnF5,spaceGroup:C2/c,id:mp-557426} |
| RD_918668593670_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:C2/m,id:mp-850032} |
| RD_918677631507_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Cc,id:mp-762925} |
| RD_918685621066_000 | computation | Reference Data From Materials Project: {formula:Ce4(GeS4)3,spaceGroup:R3c,id:mp-606703} |
| RD_918695586974_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-853196} |
| RD_918698815633_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_918699708589_000 | computation | Reference Data From Materials Project: {formula:U2Fe3Ge,spaceGroup:P6_3/mmc,id:mp-20917} |
| RD_918728233155_000 | computation | Reference Data From Materials Project: {formula:Lu5Si3B,spaceGroup:P6_3/mcm,id:mp-13234} |
| RD_918741972891_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Im-3m,id:mp-95} |
| RD_918745652423_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_918750433211_000 | computation | Reference Data From Materials Project: {formula:Si3Os2,spaceGroup:P-4c2,id:mp-16609} |
| RD_918756201008_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_918760688044_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_918775937238_000 | computation | Reference Data From Materials Project: {formula:K2Li2CoO4,spaceGroup:P2_1/c,id:mp-764636} |
| RD_918823626981_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_918866946064_000 | computation | Reference Data From Materials Project: {formula:DySn2,spaceGroup:Cmcm,id:mp-20021} |
| RD_918872222400_000 | computation | Reference Data From Materials Project: {formula:KSbF6,spaceGroup:Ia3,id:mp-541908} |
| RD_918895001239_000 | computation | Reference Data From Materials Project: {formula:NiBiO3,spaceGroup:P2_1/m,id:mp-25096} |
| RD_918895233381_000 | computation | Reference Data From Materials Project: {formula:AlBiSeCl4,spaceGroup:I-4,id:mp-637206} |
| RD_918897428230_000 | computation | Reference Data From Materials Project: {formula:Tm(FeGe)2,spaceGroup:I4/mmm,id:mp-4660} |
| RD_918899115074_000 | computation | Reference Data From Materials Project: {formula:Mg2Co7O12,spaceGroup:P1,id:mp-761510} |
| RD_918899386424_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-762572} |
| RD_918903399920_000 | computation | Reference Data From Materials Project: {formula:Ca2YFe4SbO12,spaceGroup:P-1,id:mp-743862} |
| RD_918909472087_000 | computation | Reference Data From Materials Project: {formula:VCrP2(HO5)2,spaceGroup:P-1,id:mp-766804} |
| RD_918910674900_000 | computation | Reference Data From Materials Project: {formula:Li5NCl2,spaceGroup:P2/m,id:mp-37498} |
| RD_918911371792_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Cc,id:mp-772472} |
| RD_918913951602_000 | computation | Reference Data From Materials Project: {formula:CsAgCl2,spaceGroup:Ccmm,id:mp-542772} |
| RD_918929096232_000 | computation | Reference Data From Materials Project: {formula:AsXe2F9,spaceGroup:P1,id:mp-637062} |
| RD_918941759036_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Cc,id:mp-868339} |
| RD_918944952584_000 | computation | Reference Data From Materials Project: {formula:Ba6Cu34S27,spaceGroup:P1,id:mp-530144} |
| RD_918960371931_000 | computation | Reference Data From Materials Project: {formula:Nb3Bi,spaceGroup:Pm-3n,id:mp-568014} |
| RD_918978725625_000 | computation | Reference Data From Materials Project: {formula:Ba4Bi3F17,spaceGroup:P1,id:mp-38357} |
| RD_919001039097_000 | computation | Reference Data From Materials Project: {formula:CeTl5Cu2(NO2)12,spaceGroup:Pn3,id:mp-555459} |
| RD_919009957915_000 | computation | Reference Data From Materials Project: {formula:K5P2Au,spaceGroup:P6_3/mmc,id:mp-14624} |
| RD_919013527560_000 | computation | Reference Data From Materials Project: {formula:Ti2P,spaceGroup:P-62m,id:mp-30218} |
| RD_919030572211_000 | computation | Reference Data From Materials Project: {formula:YbPd3,spaceGroup:Pm-3m,id:mp-2391} |
| RD_919036013082_000 | computation | Reference Data From Materials Project: {formula:TaSiRh,spaceGroup:Pmnb,id:mp-20436} |
| RD_919051464561_000 | computation | Reference Data From Materials Project: {formula:Ni3(PbS)2,spaceGroup:R-3m,id:mp-22596} |
| RD_919064406212_000 | computation | FeNb in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_919074444060_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:Im-3m,id:mp-568610} |
| RD_919091365869_000 | computation | Reference Data From Materials Project: {formula:Co9Cu3O16,spaceGroup:R3m,id:mp-766799} |
| RD_919166812728_000 | computation | Reference Data From Materials Project: {formula:V2ZnPbO7,spaceGroup:P2_1/c,id:mp-566719} |
| RD_919167730775_000 | computation | Reference Data From Materials Project: {formula:EuLiTl2,spaceGroup:Fm-3m,id:mp-865175} |
| RD_919190204542_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P6_3/mmc,id:mp-545643} |
| RD_919212481930_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMoF6,spaceGroup:Fm-3m,id:mp-560963} |
| RD_919221057771_000 | computation | Reference Data From Materials Project: {formula:PrSnRh,spaceGroup:P-62m,id:mp-12381} |
| RD_919233190144_000 | computation | Reference Data From Materials Project: {formula:Na3MgPCO7,spaceGroup:P2_1,id:mp-771336} |
| RD_919239729431_000 | computation | Reference Data From Materials Project: {formula:VTe4Cl4O,spaceGroup:I4_1/a,id:mp-699570} |
| RD_919244705468_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_919245205944_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P-1,id:mp-540321} |
| RD_919248347359_000 | computation | Reference Data From Materials Project: {formula:MnH4(CO3)2,spaceGroup:C2/c,id:mp-25540} |
| RD_919253778950_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_919272775738_000 | computation | Reference Data From Materials Project: {formula:NaB3H4O7,spaceGroup:C2/c,id:mp-720642} |
| RD_919315360862_000 | computation | Reference Data From Materials Project: {formula:Mn2PO4F,spaceGroup:C2/c,id:mp-18822} |
| RD_919334307058_000 | computation | Reference Data From Materials Project: {formula:ZnH2SeO5,spaceGroup:C2/c,id:mp-23969} |
| RD_919340883146_000 | computation | Reference Data From Materials Project: {formula:NaH,spaceGroup:Fm-3m,id:mp-23870} |
| RD_919345362125_000 | computation | Reference Data From Materials Project: {formula:NbCo2,spaceGroup:Fd-3m,id:mp-670} |
| RD_919366206766_000 | computation | Reference Data From Materials Project: {formula:PtS4N3Cl,spaceGroup:Pbnm,id:mp-557029} |
| RD_919370066016_000 | computation | Reference Data From Materials Project: {formula:NaNbO2,spaceGroup:R-3m,id:mp-578601} |
| RD_919384228151_000 | computation | Reference Data From Materials Project: {formula:Te2Pd3Pb2,spaceGroup:Pmnm,id:mp-605028} |
| RD_919399750972_000 | computation | Reference Data From Materials Project: {formula:LiBiO2,spaceGroup:Imcb,id:mp-28253} |
| RD_919427021175_000 | computation | Reference Data From Materials Project: {formula:LiCaPrTeO6,spaceGroup:Pc,id:mp-40186} |
| RD_919431735003_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:C2/c,id:mp-604325} |
| RD_919432366473_000 | computation | Reference Data From Materials Project: {formula:Co(C2N3)2,spaceGroup:Pnnm,id:mp-22403} |
| RD_919438416557_000 | computation | Reference Data From Materials Project: {formula:SrTlVO4,spaceGroup:P2_12_12_1,id:mp-566556} |
| RD_919451889153_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-770778} |
| RD_919457357816_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Pbca,id:mp-31707} |
| RD_919463491873_000 | computation | F in AFLOW crystal prototype A_aP4_2_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_919482813819_000 | computation | Reference Data From Materials Project: {formula:Li6CrS4,spaceGroup:P4_2/nmc,id:mp-753966} |
| RD_919487390307_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770267} |
| RD_919496879998_000 | computation | Reference Data From Materials Project: {formula:Y3Pb4F17,spaceGroup:P1,id:mp-38916} |
| RD_919501601669_000 | computation | Reference Data From Materials Project: {formula:La2Sn5Rh3,spaceGroup:Imcb,id:mp-30755} |
| RD_919502683429_000 | computation | FeNi 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_919503377024_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_919511266636_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2OF6,spaceGroup:P-1,id:mp-777626} |
| RD_919514404011_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Fm-3m,id:mp-10635} |
| RD_919522316969_000 | computation | AgO in AFLOW crystal prototype AB_mP8_14_ad_e (metal-oxide; Ag1O1, ICSD #43741). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_919565905384_000 | computation | Reference Data From Materials Project: {formula:NaTe3,spaceGroup:P-3c1,id:mp-28478} |
| RD_919569922288_000 | computation | Reference Data From Materials Project: {formula:K3Li3TeO6,spaceGroup:Pmcn,id:mp-560739} |
| RD_919578329510_000 | computation | Reference Data From Materials Project: {formula:LiMnP4(H2O7)2,spaceGroup:P-1,id:mp-780204} |
| RD_919584460434_000 | computation | Reference Data From Materials Project: {formula:Re2C9S3O8,spaceGroup:P-1,id:mp-680277} |
| RD_919589162352_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_919594172326_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)16,spaceGroup:P3_121,id:mp-680248} |
| RD_919594786175_000 | computation | Reference Data From Materials Project: {formula:KV(IO4)2,spaceGroup:P2_1/c,id:mp-630491} |
| RD_919595337383_000 | computation | Reference Data From Materials Project: {formula:Mg3(PO6)2,spaceGroup:Cmc2_1,id:mp-867981} |
| RD_919608796618_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P2_1/c,id:mp-569655} |
| RD_919610536976_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:P2_1/c,id:mp-540113} |
| RD_919623126369_000 | computation | Reference Data From Materials Project: {formula:Na2TeH5SO10,spaceGroup:Cc,id:mp-758235} |
| RD_919640486801_000 | computation | Reference Data From Materials Project: {formula:Na2ZnFeF7,spaceGroup:C2/c,id:mp-560220} |
| RD_919660426157_000 | computation | Reference Data From Materials Project: {formula:UCoSn,spaceGroup:P-62m,id:mp-21494} |
| RD_919662337982_000 | computation | Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:C2/m,id:mp-566811} |
| RD_919666651669_000 | computation | Reference Data From Materials Project: {formula:KGe,spaceGroup:P-43n,id:mp-2146} |
| RD_919666858461_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:P3,id:mp-776952} |
| RD_919686718171_000 | computation | Reference Data From Materials Project: {formula:Ce2Dy2O7,spaceGroup:Pmmb,id:mp-673848} |
| RD_919687322313_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-530146} |
| RD_919694325511_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P2_1,id:mp-763068} |
| RD_919709440184_000 | computation | Reference Data From Materials Project: {formula:Ca5Au2,spaceGroup:C2/c,id:mp-30367} |
| RD_919711421410_000 | computation | Reference Data From Materials Project: {formula:DyMgSn,spaceGroup:I4/mmm,id:mp-867348} |
| RD_919727010611_000 | computation | Reference Data From Materials Project: {formula:TiGaIr2,spaceGroup:Fm-3m,id:mp-866142} |
| RD_919733630990_000 | computation | Reference Data From Materials Project: {formula:LiV2O5,spaceGroup:Pmnb,id:mp-19408} |
| RD_919739707144_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_919773777273_000 | computation | Reference Data From Materials Project: {formula:CuMo3I7,spaceGroup:Pcab,id:mp-29440} |
| RD_919785224125_000 | computation | Reference Data From Materials Project: {formula:RbBa4Sb3O,spaceGroup:I4/mcm,id:mp-559270} |
| RD_919791133353_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-770872} |
| RD_919796557849_000 | computation | Reference Data From Materials Project: {formula:NiSnRh2,spaceGroup:Fm-3m,id:mp-11519} |
| RD_919806580087_000 | computation | Reference Data From Materials Project: {formula:Fe3(P2O7)2,spaceGroup:Pnam,id:mp-565653} |
| RD_919812601475_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Pm-3m,id:mp-20344} |
| RD_919824145393_000 | computation | Reference Data From Materials Project: {formula:CuMo3Br7,spaceGroup:Pn3,id:mp-571184} |
| RD_919825140759_000 | computation | Reference Data From Materials Project: {formula:Tl3SbSe3,spaceGroup:P2_13,id:mp-4876} |
| RD_919837959808_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-851042} |
| RD_919842875524_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_720381950362_000 and ClusterEnergyAndForces_4atom_Si__TE_720381950362_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_919852015054_000 | computation | Reference Data From Materials Project: {formula:Ce3S4,spaceGroup:I-43d,id:mp-1382} |
| RD_919857171007_000 | computation | Reference Data From Materials Project: {formula:PuSi2,spaceGroup:P6/mmm,id:mp-10186} |
| RD_919859225519_000 | computation | Reference Data From Materials Project: {formula:Li3V12O29,spaceGroup:Cm,id:mp-774369} |
| RD_919860574396_000 | computation | Reference Data From Materials Project: {formula:Ba2YTaO6,spaceGroup:Fm-3m,id:mp-6613} |
| RD_919882288844_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-568314} |
| RD_919906531957_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(TeO4)3,spaceGroup:P2,id:mp-777779} |
| RD_919937144132_000 | computation | Reference Data From Materials Project: {formula:NbGeRh,spaceGroup:F-43m,id:mp-961726} |
| RD_919937572773_000 | computation | Reference Data From Materials Project: {formula:VN2(Cl3O)2,spaceGroup:P2_1/c,id:mp-631589} |
| RD_919950581742_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSi,spaceGroup:P-3m1,id:mp-571566} |
| RD_919952196913_000 | computation | Reference Data From Materials Project: {formula:DyPaTc2,spaceGroup:Fm-3m,id:mp-867278} |
| RD_919961465542_000 | computation | Reference Data From Materials Project: {formula:NiAs3H3OF18,spaceGroup:Pbnm,id:mp-604978} |
| RD_919978128844_000 | computation | Reference Data From Materials Project: {formula:ScPt,spaceGroup:Pm-3m,id:mp-892} |
| RD_919983163547_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_919988525491_000 | computation | Reference Data From Materials Project: {formula:H4S4N6O,spaceGroup:C2/m,id:mp-696283} |
| RD_920005167929_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:F-43m,id:mp-13031} |
| RD_920010977139_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:R-3c,id:mp-22323} |
| RD_920025362678_000 | computation | Reference Data From Materials Project: {formula:Si2Hg6O7,spaceGroup:C2/m,id:mp-28712} |
| RD_920027072248_000 | computation | Reference Data From Materials Project: {formula:EuTiAgO4,spaceGroup:Pbma,id:mp-505238} |
| RD_920030081726_000 | computation | Reference Data From Materials Project: {formula:CaP2Xe5F22,spaceGroup:Pbn2_1,id:mp-557352} |
| RD_920037375019_000 | computation | Reference Data From Materials Project: {formula:CsSb2F7,spaceGroup:C2/c,id:mp-556583} |
| RD_920063461110_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3m,id:mp-552552} |
| RD_920097461201_000 | computation | Reference Data From Materials Project: {formula:LaInW,spaceGroup:F-43m,id:mp-631430} |
| RD_920099704617_000 | computation | Reference Data From Materials Project: {formula:Mg2H2O3,spaceGroup:P-3m1,id:mp-30244} |
| RD_920115276802_000 | computation | Reference Data From Materials Project: {formula:TbInRh2,spaceGroup:Fm-3m,id:mp-864876} |
| RD_920132134989_000 | computation | Reference Data From Materials Project: {formula:LuAgSn,spaceGroup:P6_3mc,id:mp-12505} |
| RD_920134246077_000 | computation | CTi 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_920144342298_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Hf, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-103) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_920145620229_000 | computation | Reference Data From Materials Project: {formula:La6Zr8F47,spaceGroup:C2,id:mp-531991} |
| RD_920149986447_000 | computation | Reference Data From Materials Project: {formula:Eu2Zr2O7,spaceGroup:Pmmb,id:mp-675041} |
| RD_920152174331_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCr(CN)6,spaceGroup:P2_1/c,id:mp-17165} |
| RD_920153949389_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pb2_1a,id:mp-767947} |
| RD_920156079922_000 | computation | Reference Data From Materials Project: {formula:Hf(Se2Cl3)2,spaceGroup:P4_2/ncm,id:mp-29420} |
| RD_920171273515_000 | computation | Reference Data From Materials Project: {formula:Li4Bi3O8,spaceGroup:P2_1/m,id:mp-769008} |
| RD_920207353827_000 | computation | Reference Data From Materials Project: {formula:NaH4BrO2,spaceGroup:P2_1/c,id:mp-23674} |
| RD_920238910510_000 | computation | AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_920239192052_000 | computation | Reference Data From Materials Project: {formula:K3B6BrO10,spaceGroup:R3m,id:mp-23612} |
| RD_920244564948_000 | computation | Reference Data From Materials Project: {formula:CsBC3NO2F9,spaceGroup:P-1,id:mp-559063} |
| RD_920249559268_000 | computation | Reference Data From Materials Project: {formula:LuB2Os3,spaceGroup:P6/mmm,id:mp-2880} |
| RD_920260394895_000 | computation | Reference Data From Materials Project: {formula:Li2Pr(NO3)5,spaceGroup:Pnnm,id:mp-555979} |
| RD_920261859950_000 | computation | Reference Data From Materials Project: {formula:Yb4Zr3O12,spaceGroup:P1,id:mp-532178} |
| RD_920268062838_000 | computation | Reference Data From Materials Project: {formula:Cu3B7BrO13,spaceGroup:F-43c,id:mp-554590} |
| RD_920273982077_000 | computation | Si in AFLOW crystal prototype A_cI82_217_acgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_920275771687_000 | computation | Reference Data From Materials Project: {formula:CaCuP,spaceGroup:P6_3/mmc,id:mp-8432} |
| RD_920276302596_000 | computation | Reference Data From Materials Project: {formula:CoBr2,spaceGroup:P-3m1,id:mp-30033} |
| RD_920276926992_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:Pn-3m,id:mp-22891} |
| RD_920280044815_000 | computation | Reference Data From Materials Project: {formula:BaTeO3,spaceGroup:Pmcn,id:mp-556021} |
| RD_920303305896_000 | computation | Reference Data From Materials Project: {formula:Tl2CdSnTe4,spaceGroup:I-42m,id:mp-570076} |
| RD_920305062843_000 | computation | Reference Data From Materials Project: {formula:K2Ti(Si2O5)3,spaceGroup:Cc,id:mp-17617} |
| RD_920330655208_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:P-1,id:mp-762674} |
| RD_920342827570_000 | computation | Reference Data From Materials Project: {formula:Nd3GaN,spaceGroup:Pm-3m,id:mp-636273} |
| RD_920353050641_000 | computation | Reference Data From Materials Project: {formula:UBrN,spaceGroup:P4/nmm,id:mp-27762} |
| RD_920374169200_000 | computation | Reference Data From Materials Project: {formula:Y13Tm3O24,spaceGroup:P1,id:mp-766258} |
| RD_920388887997_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761948} |
| RD_920402058647_000 | computation | Reference Data From Materials Project: {formula:Tb(NiGe)2,spaceGroup:I4/mmm,id:mp-3329} |
| RD_920420834552_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:P6_3mc,id:mp-8882} |
| RD_920451250983_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-763740} |
| RD_920453529396_000 | computation | Reference Data From Materials Project: {formula:AgNO3,spaceGroup:R3c,id:mp-552185} |
| RD_920460594744_000 | computation | Reference Data From Materials Project: {formula:Ac2NiIr,spaceGroup:Fm-3m,id:mp-862849} |
| RD_920473729098_000 | computation | Reference Data From Materials Project: {formula:HoH16C2S2NO12,spaceGroup:Pbnm,id:mp-555297} |
| RD_920481330257_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_920505345706_000 | computation | Reference Data From Materials Project: {formula:Nd(AgGe)2,spaceGroup:I4/mmm,id:mp-4229} |
| RD_920532186956_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Cc,id:mp-774078} |
| RD_920533291254_000 | computation | Reference Data From Materials Project: {formula:CaNb4O8,spaceGroup:Pmmn,id:mp-532358} |
| RD_920540642969_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Pnma,id:mp-761496} |
| RD_920562984534_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe2Si2C,spaceGroup:C2/m,id:mp-9211} |
| RD_920564037481_000 | computation | Reference Data From Materials Project: {formula:LiGd2Ru,spaceGroup:Fm-3m,id:mp-866058} |
| RD_920580083875_000 | computation | Reference Data From Materials Project: {formula:Ba3As14,spaceGroup:P2_1/c,id:mp-524} |
| RD_920588341096_000 | computation | Reference Data From Materials Project: {formula:YbCd3,spaceGroup:Fm-3m,id:mp-865366} |
| RD_920591817884_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)3,spaceGroup:P-1,id:mp-761351} |
| RD_920600049038_000 | computation | Reference Data From Materials Project: {formula:NbHg2F6,spaceGroup:C2/c,id:mp-675723} |
| RD_920600246476_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-758147} |
| RD_920614993220_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)3,spaceGroup:P-1,id:mp-777028} |
| RD_920615706869_000 | computation | Reference Data From Materials Project: {formula:Ba2FeMoO6,spaceGroup:Fm-3m,id:mp-18995} |
| RD_920616419057_000 | computation | Reference Data From Materials Project: {formula:B5PH4Cl,spaceGroup:Pbca,id:mp-758806} |
| RD_920618990083_000 | computation | Reference Data From Materials Project: {formula:SrSi2,spaceGroup:P4_332,id:mp-496} |
| RD_920627024891_000 | computation | Reference Data From Materials Project: {formula:KAg(CN)2,spaceGroup:P-31c,id:mp-582994} |
| RD_920641831187_000 | computation | Reference Data From Materials Project: {formula:Eu3ReO8,spaceGroup:P2_1/m,id:mp-755985} |
| RD_920672228704_000 | computation | Reference Data From Materials Project: {formula:Zn2SiH2O5,spaceGroup:I2mm,id:mp-643814} |
| RD_920697059194_000 | computation | Reference Data From Materials Project: {formula:La20C20Cl13,spaceGroup:P2_1/c,id:mp-571437} |
| RD_920701016980_000 | computation | Reference Data From Materials Project: {formula:Co5(Bi2O5)4,spaceGroup:P1,id:mp-690111} |
| RD_920703677529_000 | computation | Reference Data From Materials Project: {formula:Mn(PO4)2,spaceGroup:C2/c,id:mp-767220} |
| RD_920718945324_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:Cmcm,id:mp-759198} |
| RD_920719693744_000 | computation | Reference Data From Materials Project: {formula:CaPd3C,spaceGroup:Pm-3m,id:mp-12572} |
| RD_920722348955_000 | computation | Reference Data From Materials Project: {formula:AlB2Pb,spaceGroup:F-43m,id:mp-631514} |
| RD_920727653752_000 | computation | Reference Data From Materials Project: {formula:K2Zr3OF12,spaceGroup:R-3m,id:mp-17888} |
| RD_920747506327_000 | computation | Reference Data From Materials Project: {formula:Ni2Ge,spaceGroup:P6_3/mmc,id:mp-1594} |
| RD_920781707875_000 | computation | Reference Data From Materials Project: {formula:HfTe2,spaceGroup:P-3m1,id:mp-32887} |
| RD_920796462482_000 | computation | Reference Data From Materials Project: {formula:KLi2As,spaceGroup:Pmnm,id:mp-28994} |
| RD_920802640216_000 | computation | Reference Data From Materials Project: {formula:Sb3O2F5,spaceGroup:Pnma,id:mp-759821} |
| RD_920831635838_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765088} |
| RD_920840587214_000 | computation | Reference Data From Materials Project: {formula:DyZn,spaceGroup:Pm-3m,id:mp-2303} |
| RD_920841103254_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P2_1/c,id:mp-26407} |
| RD_920844840628_000 | computation | Reference Data From Materials Project: {formula:ErRh2Pb,spaceGroup:Fm-3m,id:mp-863735} |
| RD_920847587712_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P2_1/c,id:mp-769690} |
| RD_920857794271_000 | computation | Reference Data From Materials Project: {formula:V3Sb2(PO4)6,spaceGroup:R3,id:mp-773504} |
| RD_920871145019_000 | computation | Reference Data From Materials Project: {formula:K4SnSb2F14,spaceGroup:P-1,id:mp-558309} |
| RD_920878039034_000 | computation | Reference Data From Materials Project: {formula:TiCoO3,spaceGroup:R-3,id:mp-19424} |
| RD_920908341994_000 | computation | Reference Data From Materials Project: {formula:Lu2CuPt,spaceGroup:Fm-3m,id:mp-865847} |
| RD_920909664432_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P2_1/c,id:mp-764965} |
| RD_920938749882_000 | computation | Reference Data From Materials Project: {formula:Ta(NiTe)2,spaceGroup:Pmnb,id:mp-28667} |
| RD_920942347582_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-763880} |
| RD_920969866424_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2(H3O5)2,spaceGroup:Cc,id:mp-696156} |
| RD_920973369681_000 | computation | Reference Data From Materials Project: {formula:NaNbSe2,spaceGroup:P6_3/mmc,id:mp-7939} |
| RD_920975539600_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3O8,spaceGroup:P2_1,id:mp-553897} |
| RD_920975954146_000 | computation | Reference Data From Materials Project: {formula:YbCsCoSe3,spaceGroup:Cmcm,id:mp-542948} |
| RD_920975991539_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_920998646797_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-779860} |
| RD_921005074947_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:I2mm,id:mp-684597} |
| RD_921007534615_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru(CN)6,spaceGroup:P-31m,id:mp-568373} |
| RD_921010015257_000 | computation | Reference Data From Materials Project: {formula:Tb2Pd2Pb,spaceGroup:P4/mbm,id:mp-31087} |
| RD_921012212607_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:Cmmm,id:mp-774172} |
| RD_921015066121_000 | computation | Reference Data From Materials Project: {formula:ErZrSb,spaceGroup:I4/mmm,id:mp-5848} |
| RD_921027390888_000 | computation | Reference Data From Materials Project: {formula:K3ReClF6,spaceGroup:P4/mbm,id:mp-557125} |
| RD_921038184844_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:P-3m1,id:mp-569115} |
| RD_921049000051_000 | computation | Reference Data From Materials Project: {formula:K2S5O16,spaceGroup:Pbcn,id:mp-27792} |
| RD_921058677789_000 | computation | AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_921076671429_000 | computation | Reference Data From Materials Project: {formula:GdTlPd,spaceGroup:P-62m,id:mp-30692} |
| RD_921091914338_000 | computation | Pt 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_921100434211_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570511} |
| RD_921101023101_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:P4/ncc,id:mp-758688} |
| RD_921109710782_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_888062595336_000 and ClusterEnergyAndForces_3atom_Si__TE_888062595336_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_921180761323_000 | computation | Reference Data From Materials Project: {formula:Ho2Zr8O19,spaceGroup:P-4m2,id:mp-675012} |
| RD_921181045338_000 | computation | Reference Data From Materials Project: {formula:TbCl3,spaceGroup:Cmcm,id:mp-23293} |
| RD_921183734463_000 | computation | Reference Data From Materials Project: {formula:LiAlAu2,spaceGroup:Fm-3m,id:mp-862717} |
| RD_921185181818_000 | computation | Reference Data From Materials Project: {formula:P2O9,spaceGroup:P2_12_12_1,id:mp-31272} |
| RD_921198460441_000 | computation | GaN 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_921199197856_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:Cm,id:mp-849964} |
| RD_921210993492_000 | computation | Reference Data From Materials Project: {formula:BaV2(NiO4)2,spaceGroup:R-3,id:mp-18723} |
| RD_921232648958_000 | computation | Reference Data From Materials Project: {formula:BaBi2(B2O5)2,spaceGroup:P2_1/c,id:mp-560550} |
| RD_921267887449_000 | computation | Reference Data From Materials Project: {formula:Ag6GeSO8,spaceGroup:I4_1/amd,id:mp-558786} |
| RD_921271477206_000 | computation | Reference Data From Materials Project: {formula:Ba(MgSi)2,spaceGroup:I4/mmm,id:mp-7875} |
| RD_921275504370_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn(WO6)2,spaceGroup:P1,id:mp-770980} |
| RD_921291086891_000 | computation | Reference Data From Materials Project: {formula:Ca4Cl6O,spaceGroup:P6_3mc,id:mp-23326} |
| RD_921292728271_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Pnna,id:mp-867676} |
| RD_921310028232_000 | computation | Reference Data From Materials Project: {formula:LiCaBi,spaceGroup:Pmnb,id:mp-569501} |
| RD_921314032689_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Sn(PO4)6,spaceGroup:P1,id:mp-776839} |
| RD_921319266594_000 | computation | Reference Data From Materials Project: {formula:Cr11Ni40Mo9,spaceGroup:P1,id:mp-766580} |
| RD_921340505751_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:Fm-3m,id:mp-1352} |
| RD_921355619177_000 | computation | Reference Data From Materials Project: {formula:Tm2CdOs,spaceGroup:Fm-3m,id:mp-865284} |
| RD_921357761908_000 | computation | Reference Data From Materials Project: {formula:Ti2CdO5,spaceGroup:Cmcm,id:mp-849246} |
| RD_921377990462_000 | computation | Reference Data From Materials Project: {formula:MnNi3,spaceGroup:Pm-3m,id:mp-11501} |
| RD_921397953557_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_921401701462_000 | computation | Reference Data From Materials Project: {formula:Li5VO3F2,spaceGroup:C2/m,id:mp-765788} |
| RD_921417932195_000 | computation | Reference Data From Materials Project: {formula:ReC5BrO5,spaceGroup:Pcmn,id:mp-620054} |
| RD_921423497486_000 | computation | Reference Data From Materials Project: {formula:Cs2SnI6,spaceGroup:Fm-3m,id:mp-27636} |
| RD_921436521442_000 | computation | Reference Data From Materials Project: {formula:TiZn3,spaceGroup:Pm-3m,id:mp-21289} |
| RD_921445723317_000 | computation | Reference Data From Materials Project: {formula:Li2FePO4F,spaceGroup:P2_1/c,id:mp-763742} |
| RD_921458165414_000 | computation | Reference Data From Materials Project: {formula:Zr2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-5172} |
| RD_921486350182_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_921504502703_000 | computation | Reference Data From Materials Project: {formula:PtO,spaceGroup:Fm-3m,id:mp-11540} |
| RD_921507131495_000 | computation | Reference Data From Materials Project: {formula:Li3VFe3O8,spaceGroup:P6_3mc,id:mp-763971} |
| RD_921507247787_000 | computation | Reference Data From Materials Project: {formula:Lu2RuPd,spaceGroup:Fm-3m,id:mp-865320} |
| RD_921517026777_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:C2,id:mp-767301} |
| RD_921556546632_000 | computation | Reference Data From Materials Project: {formula:TbNiC2,spaceGroup:C2mm,id:mp-3061} |
| RD_921591823838_000 | computation | Reference Data From Materials Project: {formula:Li6Cr5CuO12,spaceGroup:C2/m,id:mp-766740} |
| RD_921609430652_000 | computation | Reference Data From Materials Project: {formula:K2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-680158} |
| RD_921611226672_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SiO3)3,spaceGroup:Pnma,id:mp-763360} |
| RD_921629608570_000 | computation | Reference Data From Materials Project: {formula:VCdO3,spaceGroup:Pbnm,id:mp-25131} |
| RD_921635954798_000 | computation | Reference Data From Materials Project: {formula:Li4Co5SbO12,spaceGroup:C2/m,id:mp-761626} |
| RD_921645141332_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-629015} |
| RD_921646607667_000 | computation | Reference Data From Materials Project: {formula:Cu4Sn7S16,spaceGroup:Cm,id:mp-530411} |
| RD_921646997967_000 | computation | Reference Data From Materials Project: {formula:RbSnAsO5,spaceGroup:Pc2_1n,id:mp-15108} |
| RD_921662732506_000 | computation | Reference Data From Materials Project: {formula:NaSbCO2F3,spaceGroup:C2/c,id:mp-554239} |
| RD_921698662989_000 | computation | Reference Data From Materials Project: {formula:Ag5(PbO3)2,spaceGroup:P-31m,id:mp-22286} |
| RD_921738372898_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:Ia3,id:mp-542313} |
| RD_921746988458_000 | computation | Reference Data From Materials Project: {formula:LiFeP,spaceGroup:P4/nmm,id:mp-20049} |
| RD_921779905124_000 | computation | Reference Data From Materials Project: {formula:NdZn2,spaceGroup:Imma,id:mp-30800} |
| RD_921796050973_000 | computation | Reference Data From Materials Project: {formula:AgBi(PSe3)2,spaceGroup:R-3,id:mp-569126} |
| RD_921816951127_000 | computation | Reference Data From Materials Project: {formula:Ti(TlS2)2,spaceGroup:Pcab,id:mp-14441} |
| RD_921820550885_000 | computation | Reference Data From Materials Project: {formula:H4S(NO)2,spaceGroup:F2dd,id:mp-642706} |
| RD_921823588047_000 | computation | Reference Data From Materials Project: {formula:NdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21618} |
| RD_921827155701_000 | computation | Reference Data From Materials Project: {formula:Al3(Co10B3)2,spaceGroup:Fm-3m,id:mp-505537} |
| RD_921838570149_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-865198} |
| RD_921846243886_000 | computation | Reference Data From Materials Project: {formula:Li4SbS4,spaceGroup:Cmcm,id:mp-753776} |
| RD_921853283137_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:P6_3/mmc,id:mp-569624} |
| RD_921870106044_000 | computation | Reference Data From Materials Project: {formula:K3Bi5(PO4)6,spaceGroup:C2/c,id:mp-565692} |
| RD_921871731564_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:P22_12_1,id:mp-566398} |
| RD_921891539187_000 | computation | Reference Data From Materials Project: {formula:K4Tc2H6C8O21,spaceGroup:P-1,id:mp-722674} |
| RD_921897076412_000 | computation | Reference Data From Materials Project: {formula:Ca5TaTi3Al(SiO5)5,spaceGroup:P-1,id:mp-720394} |
| RD_921900485178_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_921925950994_000 | computation | Reference Data From Materials Project: {formula:CeNiGe,spaceGroup:Pmcn,id:mp-20616} |
| RD_921936271360_000 | computation | Reference Data From Materials Project: {formula:Eu2SrFe2O7,spaceGroup:P4_2/mnm,id:mp-603128} |
| RD_921943179760_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_087801868136_000 and ClusterEnergyAndForces_4atom_Si__TE_087801868136_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_921982211567_000 | computation | Reference Data From Materials Project: {formula:LiV3(CoO6)2,spaceGroup:P2_1/c,id:mp-764446} |
| RD_921985641468_000 | computation | Reference Data From Materials Project: {formula:Sb2BrF15,spaceGroup:P2_1/c,id:mp-30213} |
| RD_922023446116_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu2Sn3O16,spaceGroup:Cm,id:mp-775508} |
| RD_922051065988_000 | computation | Reference Data From Materials Project: {formula:Li2ErIn,spaceGroup:Fm-3m,id:mp-865579} |
| RD_922064058855_000 | computation | Reference Data From Materials Project: {formula:Li2VBPO7,spaceGroup:P2_1/m,id:mp-772254} |
| RD_922088807754_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-640917} |
| RD_922112088926_000 | computation | Reference Data From Materials Project: {formula:CsTa2P5O18,spaceGroup:P-1,id:mp-557186} |
| RD_922117622940_000 | computation | Reference Data From Materials Project: {formula:CaPH4O5F,spaceGroup:P-1,id:mp-721347} |
| RD_922118595555_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sc, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-67) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_922162675831_000 | computation | Reference Data From Materials Project: {formula:Cs2KMn(CN)6,spaceGroup:P2_1/c,id:mp-628216} |
| RD_922177936212_000 | computation | Reference Data From Materials Project: {formula:Sr2NiMoO6,spaceGroup:Fm-3m,id:mp-25053} |
| RD_922179263276_000 | computation | CoTi 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_922181410534_000 | computation | Reference Data From Materials Project: {formula:Rb2SnO2,spaceGroup:P2_12_12_1,id:mp-27931} |
| RD_922198668942_000 | computation | Reference Data From Materials Project: {formula:Ni2P3O11,spaceGroup:C2/c,id:mp-32367} |
| RD_922205861894_000 | computation | Reference Data From Materials Project: {formula:CuAsPbS3,spaceGroup:Pmn2_1,id:mp-628643} |
| RD_922213606189_000 | computation | Reference Data From Materials Project: {formula:MnZn2Si(HO3)2,spaceGroup:P2_1/c,id:mp-745154} |
| RD_922229930119_000 | computation | Reference Data From Materials Project: {formula:V3HPb5O13,spaceGroup:P6_3,id:mp-744832} |
| RD_922263914239_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:Pcan,id:mp-680193} |
| RD_922272665960_000 | computation | Reference Data From Materials Project: {formula:Er2Ni12As7,spaceGroup:P-6,id:mp-542718} |
| RD_922276499090_000 | computation | Reference Data From Materials Project: {formula:H12W3C4NCl9,spaceGroup:P-3m1,id:mp-570642} |
| RD_922283011053_000 | computation | Reference Data From Materials Project: {formula:Lu3Fe5O12,spaceGroup:Ia-3d,id:mp-565213} |
| RD_922302992789_000 | computation | Reference Data From Materials Project: {formula:CaDyHg2,spaceGroup:Fm-3m,id:mp-866228} |
| RD_922303064026_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P2_12_12_1,id:mp-625826} |
| RD_922358217236_000 | computation | Reference Data From Materials Project: {formula:LiAg,spaceGroup:Pm-3m,id:mp-2426} |
| RD_922361429458_000 | computation | Reference Data From Materials Project: {formula:Li5Ti12O24,spaceGroup:P3m1,id:mp-685809} |
| RD_922369644250_000 | computation | Reference Data From Materials Project: {formula:NpAs,spaceGroup:Fm-3m,id:mp-2186} |
| RD_922369738824_000 | computation | HZr in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_922388103917_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(PO4)3,spaceGroup:C2,id:mp-772451} |
| RD_922394172318_000 | computation | Reference Data From Materials Project: {formula:Eu(BIr)4,spaceGroup:P4_2/n,id:mp-20578} |
| RD_922398860875_000 | computation | Reference Data From Materials Project: {formula:TbGa,spaceGroup:Cmcm,id:mp-11417} |
| RD_922429859665_000 | computation | CuN in AFLOW crystal prototype A3B_tP32_123_ilmnr_abcdef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_922437964499_000 | computation | Reference Data From Materials Project: {formula:SrCoAs2O7,spaceGroup:P2_1/c,id:mp-24888} |
| RD_922468306520_000 | computation | Reference Data From Materials Project: {formula:Tm2InOs,spaceGroup:Fm-3m,id:mp-865341} |
| RD_922475371219_000 | computation | Reference Data From Materials Project: {formula:CsPrS2,spaceGroup:R-3m,id:mp-9080} |
| RD_922481245519_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-774324} |
| RD_922489502248_000 | computation | Reference Data From Materials Project: {formula:Ba5CrN5,spaceGroup:C2/m,id:mp-29082} |
| RD_922510175987_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-863866} |
| RD_922521376889_000 | computation | Reference Data From Materials Project: {formula:TbCu(BO2)5,spaceGroup:Icma,id:mp-17323} |
| RD_922530646374_000 | computation | Reference Data From Materials Project: {formula:YGeAu,spaceGroup:P6_3mc,id:mp-10098} |
| RD_922565326261_000 | computation | Reference Data From Materials Project: {formula:NaLiPt,spaceGroup:F-43m,id:mp-961703} |
| RD_922567248254_000 | computation | Reference Data From Materials Project: {formula:U2N3,spaceGroup:P-3m1,id:mp-973} |
| RD_922593283628_000 | computation | Reference Data From Materials Project: {formula:K4Mo3H4O17,spaceGroup:P-1,id:mp-735596} |
| RD_922600699362_000 | computation | Reference Data From Materials Project: {formula:NdIr2,spaceGroup:Fd-3m,id:mp-890} |
| RD_922605422954_000 | computation | Reference Data From Materials Project: {formula:Mg3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-10117} |
| RD_922610170808_000 | computation | Reference Data From Materials Project: {formula:Ti2O7,spaceGroup:P-1,id:mp-656850} |
| RD_922618359347_000 | computation | FePt 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_922626673836_000 | computation | Reference Data From Materials Project: {formula:LiMnP3HO10,spaceGroup:C2,id:mp-763744} |
| RD_922627992353_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Cu3(SnO8)2,spaceGroup:Cm,id:mp-775631} |
| RD_922640885894_000 | computation | Reference Data From Materials Project: {formula:GdMgGa,spaceGroup:P-62m,id:mp-574004} |
| RD_922670125723_000 | computation | Reference Data From Materials Project: {formula:ZrCo,spaceGroup:Pm-3m,id:mp-2283} |
| RD_922692088701_000 | computation | Reference Data From Materials Project: {formula:Ho3Si3O10F,spaceGroup:P2_1/c,id:mp-16165} |
| RD_922711061076_000 | computation | Reference Data From Materials Project: {formula:La4Pb3,spaceGroup:I-43d,id:mp-571336} |
| RD_922715253479_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:I-42d,id:mp-555972} |
| RD_922736272783_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fm3,id:mp-667273} |
| RD_922761079662_000 | computation | Reference Data From Materials Project: {formula:NdIn3,spaceGroup:Pm-3m,id:mp-21197} |
| RD_922797758494_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe5O12,spaceGroup:P-1,id:mp-705746} |
| RD_922831200380_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863894} |
| RD_922858954930_000 | computation | Reference Data From Materials Project: {formula:Hf2OsRh,spaceGroup:Fm-3m,id:mp-865131} |
| RD_922868290698_000 | computation | Reference Data From Materials Project: {formula:RbCr2BiO8,spaceGroup:Pbnn,id:mp-566856} |
| RD_922872157500_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557814} |
| RD_922905054502_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:C2/m,id:mp-757430} |
| RD_922907416300_000 | computation | Reference Data From Materials Project: {formula:Ho4Sb3,spaceGroup:I-43d,id:mp-2124} |
| RD_922914241085_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P-1,id:mp-763683} |
| RD_922925662616_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo4O15,spaceGroup:P-1,id:mp-566780} |
| RD_922949479003_000 | computation | Reference Data From Materials Project: {formula:CsLuP2O7,spaceGroup:P2_1/c,id:mp-554854} |
| RD_922959612127_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:F-43m,id:mp-5318} |
| RD_922961644739_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4C,spaceGroup:Fd-3m,id:mp-669355} |
| RD_922975937421_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:C2/m,id:mp-777698} |
| RD_922975958860_000 | computation | Reference Data From Materials Project: {formula:NiH16C4S4(N4Cl)2,spaceGroup:I4,id:mp-695946} |
| RD_923001692744_000 | computation | Reference Data From Materials Project: {formula:CsSO3,spaceGroup:P6_3mc,id:mp-561681} |
| RD_923005540401_000 | computation | Reference Data From Materials Project: {formula:CaH2,spaceGroup:P6_3/mmc,id:mp-24809} |
| RD_923014917008_000 | computation | Reference Data From Materials Project: {formula:PWC5Br3O5,spaceGroup:P2_1/c,id:mp-683598} |
| RD_923016407430_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:Cm,id:mp-780772} |
| RD_923019121426_000 | computation | OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2Ti1, ICSD #57154). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_923025281906_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:Im-3m,id:mp-1} |
| RD_923028647037_000 | computation | Reference Data From Materials Project: {formula:La2Mn3PbO9,spaceGroup:P-3c1,id:mp-690564} |
| RD_923032699592_000 | computation | Reference Data From Materials Project: {formula:U5O11,spaceGroup:C2/m,id:mp-684934} |
| RD_923053775986_000 | computation | Reference Data From Materials Project: {formula:MnTlO3,spaceGroup:P6_3cm,id:mp-771257} |
| RD_923053831777_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pbca,id:mp-765394} |
| RD_923062068342_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1/c,id:mp-762886} |
| RD_923066569706_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P-3m1,id:mp-21409} |
| RD_923081667212_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-782677} |
| RD_923084587746_000 | computation | Reference Data From Materials Project: {formula:PrAl3Ni2,spaceGroup:P6/mmm,id:mp-30181} |
| RD_923095725879_000 | computation | Reference Data From Materials Project: {formula:Cr2ReO6,spaceGroup:P4_2/mnm,id:mp-31625} |
| RD_923115441443_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2F8,spaceGroup:P1,id:mp-753199} |
| RD_923122262027_000 | computation | Reference Data From Materials Project: {formula:Cr3Ge,spaceGroup:Pm-3n,id:mp-20685} |
| RD_923126632439_000 | computation | Reference Data From Materials Project: {formula:PrFeGe2O7,spaceGroup:P2_1/c,id:mp-25760} |
| RD_923135471328_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnOs,spaceGroup:Fm-3m,id:mp-865261} |
| RD_923140534432_000 | computation | Reference Data From Materials Project: {formula:Sr2HoCu3(PbO4)2,spaceGroup:P2_1/c,id:mp-18089} |
| RD_923150745953_000 | computation | Reference Data From Materials Project: {formula:Ga(Ag3Se2)3,spaceGroup:P2_13,id:mp-27163} |
| RD_923174611392_000 | computation | Reference Data From Materials Project: {formula:Cs2KMnF6,spaceGroup:Fm-3m,id:mp-561461} |
| RD_923216971009_000 | computation | Reference Data From Materials Project: {formula:LaAl22O34,spaceGroup:P-1,id:mp-532198} |
| RD_923224005172_000 | computation | CTi 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_923225942394_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_923234332449_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:P4_322,id:mp-762428} |
| RD_923249025190_000 | computation | Reference Data From Materials Project: {formula:Mn2CrO6,spaceGroup:C2/m,id:mp-775006} |
| RD_923254193734_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_923255664482_000 | computation | Reference Data From Materials Project: {formula:SrSiO3,spaceGroup:P2_1/c,id:mp-561547} |
| RD_923256646561_000 | computation | Reference Data From Materials Project: {formula:PaIn3,spaceGroup:Pm-3m,id:mp-861987} |
| RD_923271392894_000 | computation | Reference Data From Materials Project: {formula:Al5W,spaceGroup:P6_322,id:mp-30337} |
| RD_923290983848_000 | computation | Reference Data From Materials Project: {formula:SrMnRe2,spaceGroup:F-43m,id:mp-631560} |
| RD_923331736829_000 | computation | Reference Data From Materials Project: {formula:Tb5Br8,spaceGroup:C2/m,id:mp-31007} |
| RD_923355895740_000 | computation | Reference Data From Materials Project: {formula:Dy2B4C,spaceGroup:Immm,id:mp-568541} |
| RD_923362359022_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_923363484405_000 | computation | Reference Data From Materials Project: {formula:DySnAu,spaceGroup:P6_3mc,id:mp-31414} |
| RD_923371405981_000 | computation | Reference Data From Materials Project: {formula:Pa3As4,spaceGroup:I-43d,id:mp-2622} |
| RD_923373901686_000 | computation | Reference Data From Materials Project: {formula:Y5O4F7,spaceGroup:Pc,id:mp-675109} |
| RD_923376861993_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-42_1c,id:mp-560152} |
| RD_923378673651_000 | computation | Reference Data From Materials Project: {formula:LaGaAu2,spaceGroup:Fm-3m,id:mp-862654} |
| RD_923379356874_000 | computation | Reference Data From Materials Project: {formula:K2NaAg3(CN)6,spaceGroup:P-31m,id:mp-6855} |
| RD_923418485439_000 | computation | Reference Data From Materials Project: {formula:Cs2CeO3,spaceGroup:Cmc2_1,id:mp-768223} |
| RD_923427511894_000 | computation | Reference Data From Materials Project: {formula:Bi2Os2O7,spaceGroup:Fd-3m,id:mp-554545} |
| RD_923430355344_000 | computation | Reference Data From Materials Project: {formula:Cr2O3,spaceGroup:R-3,id:mp-776999} |
| RD_923456183704_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_923470930367_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:Pbcn,id:mp-772863} |
| RD_923493091057_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_923499289350_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS4,spaceGroup:I-42m,id:mp-5702} |
| RD_923516029817_000 | computation | Reference Data From Materials Project: {formula:Mg3Mn3(BO5)2,spaceGroup:P2_1/m,id:mp-706550} |
| RD_923519431303_000 | computation | Reference Data From Materials Project: {formula:Dy(IO3)3,spaceGroup:P2_1/c,id:mp-559637} |
| RD_923547880784_000 | computation | Reference Data From Materials Project: {formula:RbLi2(IO3)3,spaceGroup:P2_1/c,id:mp-23626} |
| RD_923606885260_000 | computation | Reference Data From Materials Project: {formula:La7P12Pd17,spaceGroup:C2/m,id:mp-680525} |
| RD_923607686601_000 | computation | Reference Data From Materials Project: {formula:Ba9Nb10O30,spaceGroup:P-1,id:mp-33581} |
| RD_923651238212_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:P1,id:mp-779588} |
| RD_923659375832_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_611989262332_000 and ClusterEnergyAndForces_3atom_Si__TE_611989262332_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_923671364195_000 | computation | Reference Data From Materials Project: {formula:YbZn,spaceGroup:Fm-3m,id:mp-11577} |
| RD_923685242416_000 | computation | Reference Data From Materials Project: {formula:ThCu2,spaceGroup:P6/mmm,id:mp-1377} |
| RD_923689699251_000 | computation | Reference Data From Materials Project: {formula:UAl2Pd5,spaceGroup:I4/mmm,id:mp-569698} |
| RD_923690648871_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:Cc,id:mp-540193} |
| RD_923691082064_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-780875} |
| RD_923691181371_000 | computation | Reference Data From Materials Project: {formula:CsSi,spaceGroup:P-43n,id:mp-1370} |
| RD_923691290063_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Pm-3m,id:mp-23167} |
| RD_923692953697_000 | computation | Reference Data From Materials Project: {formula:Li4Co7(OF7)2,spaceGroup:P-1,id:mp-765676} |
| RD_923693511081_000 | computation | Reference Data From Materials Project: {formula:V2Cu2O7,spaceGroup:C2/c,id:mp-705670} |
| RD_923719213450_000 | computation | Reference Data From Materials Project: {formula:LiMn3(O2F)2,spaceGroup:P1,id:mp-767123} |
| RD_923719923617_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2Br9,spaceGroup:C2/c,id:mp-680674} |
| RD_923726240875_000 | computation | Reference Data From Materials Project: {formula:Cs2Au2Se3,spaceGroup:C2/c,id:mp-29194} |
| RD_923740455263_000 | computation | Reference Data From Materials Project: {formula:LiSc2Rh,spaceGroup:Fm-3m,id:mp-865793} |
| RD_923751155759_000 | computation | Reference Data From Materials Project: {formula:Cs2CuF6,spaceGroup:Fm-3m,id:mp-28692} |
| RD_923775960233_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_923779373021_000 | computation | Reference Data From Materials Project: {formula:Ba6CaI14,spaceGroup:Ccme,id:mp-766337} |
| RD_923781345821_000 | computation | Reference Data From Materials Project: {formula:NaMgSb,spaceGroup:P4/nmm,id:mp-7090} |
| RD_923790247254_000 | computation | Reference Data From Materials Project: {formula:Ca3SnO,spaceGroup:Pm-3m,id:mp-29241} |
| RD_923791561077_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:P4_332,id:mp-774010} |
| RD_923812136214_000 | computation | Reference Data From Materials Project: {formula:Eu2LiCBr3N2,spaceGroup:Fd-3m,id:mp-568863} |
| RD_923816715016_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pcnb,id:mp-12978} |
| RD_923825877721_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P2_1/c,id:mp-778863} |
| RD_923835547999_000 | computation | Reference Data From Materials Project: {formula:Na2PtS2,spaceGroup:Cmc2_1,id:mp-10246} |
| RD_923843373025_000 | computation | Reference Data From Materials Project: {formula:RbLuS2,spaceGroup:R-3m,id:mp-9370} |
| RD_923875426396_000 | computation | Reference Data From Materials Project: {formula:K2PdCl4,spaceGroup:P4/mmm,id:mp-22956} |
| RD_923875450951_000 | computation | Reference Data From Materials Project: {formula:RuS3Cl8,spaceGroup:P-1,id:mp-29568} |
| RD_923893815828_000 | computation | Reference Data From Materials Project: {formula:Sc2CrB2Rh5,spaceGroup:P4/mbm,id:mp-542021} |
| RD_923900160419_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO9,spaceGroup:P6_3,id:mp-649619} |
| RD_923912665532_000 | computation | Reference Data From Materials Project: {formula:Cr3WO8,spaceGroup:P6_3mc,id:mp-773181} |
| RD_923915293964_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:P6/mmm,id:mp-7954} |
| RD_923921492527_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_923927701182_000 | computation | Reference Data From Materials Project: {formula:Nd3CuSnS7,spaceGroup:P6_3,id:mp-560300} |
| RD_923972431163_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2B4SO16,spaceGroup:Fd3,id:mp-780239} |
| RD_923974009365_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe12P7,spaceGroup:P-6,id:mp-510028} |
| RD_923987003163_000 | computation | Reference Data From Materials Project: {formula:Li2Mo4O13,spaceGroup:P2_1,id:mp-579105} |
| RD_924035065968_000 | computation | Reference Data From Materials Project: {formula:Fe3(TeO3)4,spaceGroup:P2_1/c,id:mp-566653} |
| RD_924036097661_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiS)2,spaceGroup:R-3m,id:mp-559634} |
| RD_924049964550_000 | computation | Reference Data From Materials Project: {formula:Co(ReO4)2,spaceGroup:P-3m1,id:mp-31516} |
| RD_924051425099_000 | computation | Reference Data From Materials Project: {formula:CsHF2,spaceGroup:I4/mcm,id:mp-24668} |
| RD_924066191801_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_924069519471_000 | computation | Reference Data From Materials Project: {formula:Fe2AgS3,spaceGroup:Ccme,id:mp-542627} |
| RD_924096006447_000 | computation | Reference Data From Materials Project: {formula:VZnRh2,spaceGroup:Fm-3m,id:mp-865487} |
| RD_924101409765_000 | computation | Reference Data From Materials Project: {formula:V16O3,spaceGroup:I4/mmm,id:mp-505774} |
| RD_924131649448_000 | computation | Sn 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': 2} |
| RD_924140052791_000 | computation | Reference Data From Materials Project: {formula:Sm2Ti2O7,spaceGroup:Fd-3m,id:mp-3335} |
| RD_924147163469_000 | computation | Ca 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_924150541958_000 | computation | AlCo 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_924175332501_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_924177844681_000 | computation | Reference Data From Materials Project: {formula:La16Mn15O48,spaceGroup:P-1,id:mp-763257} |
| RD_924180411644_000 | computation | Reference Data From Materials Project: {formula:Ca2Ni7P4,spaceGroup:Pmn2_1,id:mp-510001} |
| RD_924187942326_000 | computation | Reference Data From Materials Project: {formula:K5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-704967} |
| RD_924192328922_000 | computation | Reference Data From Materials Project: {formula:Li8Co(O2F)2,spaceGroup:P-1,id:mp-764059} |
| RD_924208805151_000 | computation | Reference Data From Materials Project: {formula:Al3Te3I,spaceGroup:Pmnb,id:mp-28693} |
| RD_924260410713_000 | computation | Reference Data From Materials Project: {formula:Al12PbO19,spaceGroup:P6_3mc,id:mp-757333} |
| RD_924264221585_000 | computation | OSi in AFLOW crystal prototype A2B_oI24_46_abc_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_924266545354_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3CrO8,spaceGroup:Cc,id:mp-764036} |
| RD_924289727956_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:C2/c,id:mp-765570} |
| RD_924306104197_000 | computation | Reference Data From Materials Project: {formula:PuRh3,spaceGroup:Pm-3m,id:mp-1678} |
| RD_924329597787_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnMoO6,spaceGroup:Fm-3m,id:mp-18829} |
| RD_924333825751_000 | computation | Reference Data From Materials Project: {formula:Ca(NiAs)2,spaceGroup:I4/mmm,id:mp-4744} |
| RD_924339034739_000 | computation | Reference Data From Materials Project: {formula:CsVZn(PO3)6,spaceGroup:C2/m,id:mp-743810} |
| RD_924373923874_000 | computation | Reference Data From Materials Project: {formula:In2HgTe4,spaceGroup:I-4m2,id:mp-37888} |
| RD_924374742122_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_924385020719_000 | computation | Reference Data From Materials Project: {formula:NaTaGeO5,spaceGroup:C2/c,id:mp-6066} |
| RD_924386954923_000 | computation | Reference Data From Materials Project: {formula:Cs2Xe(BrF7)4,spaceGroup:Pnma,id:mp-581165} |
| RD_924393385829_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:P1,id:mp-781754} |
| RD_924403345396_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-765114} |
| RD_924411972431_000 | computation | Reference Data From Materials Project: {formula:Ni21(B3Sb)2,spaceGroup:Fm-3m,id:mp-10123} |
| RD_924417235047_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:P2_1,id:mp-685168} |
| RD_924432298143_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3mc,id:mp-7926} |
| RD_924469781420_000 | computation | NiV 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_924476604622_000 | computation | Reference Data From Materials Project: {formula:La5Sb4(O4F)3,spaceGroup:P4/ncc,id:mp-559298} |
| RD_924482846657_000 | computation | Reference Data From Materials Project: {formula:VH10SNO9,spaceGroup:P2_1,id:mp-603613} |
| RD_924485304676_000 | computation | Reference Data From Materials Project: {formula:EuCu9Sn4,spaceGroup:I4/mcm,id:mp-568497} |
| RD_924510207183_000 | computation | Reference Data From Materials Project: {formula:Rb4FeO4,spaceGroup:P-1,id:mp-769793} |
| RD_924511485599_000 | computation | Reference Data From Materials Project: {formula:ScRu,spaceGroup:Pm-3m,id:mp-30867} |
| RD_924523812889_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(PO4)2,spaceGroup:C2/m,id:mp-757905} |
| RD_924543577994_000 | computation | Reference Data From Materials Project: {formula:NaCuCSO7,spaceGroup:P2_1,id:mp-772118} |
| RD_924553601768_000 | computation | Reference Data From Materials Project: {formula:Li11Y14Ti14(S2O5)7,spaceGroup:P-1,id:mp-774552} |
| RD_924557003200_000 | computation | Reference Data From Materials Project: {formula:Sc5Cu5O13,spaceGroup:P1,id:mp-752959} |
| RD_924560541999_000 | computation | Reference Data From Materials Project: {formula:Ta9PO25,spaceGroup:I-4,id:mp-770481} |
| RD_924576265207_000 | computation | Reference Data From Materials Project: {formula:PmSi3,spaceGroup:P6_3/mmc,id:mp-865464} |
| RD_924580416127_000 | computation | Reference Data From Materials Project: {formula:In9(CuSe4)4,spaceGroup:P-43m,id:mp-21827} |
| RD_924588438233_000 | computation | Reference Data From Materials Project: {formula:Si2N2O,spaceGroup:C2/c,id:mp-4400} |
| RD_924593071824_000 | computation | Reference Data From Materials Project: {formula:Na2Sr2Al2PO4F9,spaceGroup:P2_1/c,id:mp-558954} |
| RD_924620261840_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:P1,id:mp-764837} |
| RD_924624895743_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_924628084763_000 | computation | Reference Data From Materials Project: {formula:LiTmTl2,spaceGroup:Fm-3m,id:mp-861969} |
| RD_924637673619_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni20P13,spaceGroup:P-6,id:mp-14298} |
| RD_924643041390_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771284} |
| RD_924657410237_000 | computation | Reference Data From Materials Project: {formula:RbH,spaceGroup:Fm-3m,id:mp-24721} |
| RD_924658333779_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbn2_1,id:mp-625686} |
| RD_924666546380_000 | computation | Reference Data From Materials Project: {formula:KLiCoO2,spaceGroup:C2/m,id:mp-765535} |
| RD_924671128956_000 | computation | Reference Data From Materials Project: {formula:BaCoP2O7,spaceGroup:P-1,id:mp-19278} |
| RD_924718071070_000 | computation | Reference Data From Materials Project: {formula:BBr,spaceGroup:P1,id:mp-685043} |
| RD_924719901820_000 | computation | Reference Data From Materials Project: {formula:U17O31,spaceGroup:Cm,id:mp-674332} |
| RD_924761096525_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:I4_1/acd,id:mp-31717} |
| RD_924769992392_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:P-1,id:mp-776810} |
| RD_924775289518_000 | computation | Reference Data From Materials Project: {formula:Tb2La2O7,spaceGroup:Fd-3m,id:mp-755226} |
| RD_924783169832_000 | computation | Reference Data From Materials Project: {formula:In(MoSe)3,spaceGroup:P6_3/m,id:mp-20152} |
| RD_924784709062_000 | computation | Reference Data From Materials Project: {formula:Fe13O15,spaceGroup:P-1,id:mp-767312} |
| RD_924796010660_000 | computation | Reference Data From Materials Project: {formula:U(MnGe)2,spaceGroup:I4/mmm,id:mp-20341} |
| RD_924796751534_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P2_1/c,id:mp-558169} |
| RD_924800721494_000 | computation | Reference Data From Materials Project: {formula:Th2TeN2,spaceGroup:I4/mmm,id:mp-7523} |
| RD_924847205081_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Im-3m,id:mp-129} |
| RD_924861727302_000 | computation | Reference Data From Materials Project: {formula:Er3Sb5O12,spaceGroup:I-43m,id:mp-772087} |
| RD_924883681199_000 | computation | Reference Data From Materials Project: {formula:Pm2HgGe,spaceGroup:Fm-3m,id:mp-863686} |
| RD_924910768314_000 | computation | Reference Data From Materials Project: {formula:UCO5,spaceGroup:Pnmm,id:mp-555173} |
| RD_924936411929_000 | computation | Reference Data From Materials Project: {formula:YbNiSb,spaceGroup:F-43m,id:mp-568931} |
| RD_924939374397_000 | computation | MoNi in AFLOW crystal prototype AB4_tI10_87_a_h (Ni4Mo). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_924940167063_000 | computation | Reference Data From Materials Project: {formula:BaU(SeO4)2,spaceGroup:P2_1/c,id:mp-683942} |
| RD_924941632665_000 | computation | Reference Data From Materials Project: {formula:LiTiSiO4,spaceGroup:Pnma,id:mp-753580} |
| RD_924942675395_000 | computation | Reference Data From Materials Project: {formula:MgZrPd2,spaceGroup:Fm-3m,id:mp-864907} |
| RD_924949771481_000 | computation | Reference Data From Materials Project: {formula:I,spaceGroup:Im-3m,id:mp-684663} |
| RD_924988455832_000 | computation | Reference Data From Materials Project: {formula:Tc3Ir,spaceGroup:P6_3/mmc,id:mp-862770} |
| RD_924990278911_000 | computation | Reference Data From Materials Project: {formula:As2Se3,spaceGroup:P2_1/c,id:mp-909} |
| RD_924998076663_000 | computation | Reference Data From Materials Project: {formula:Sr(AsS2)2,spaceGroup:P1,id:mp-36577} |
| RD_925003446678_000 | computation | Reference Data From Materials Project: {formula:KTe3O6F,spaceGroup:R-3,id:mp-554818} |
| RD_925005658610_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Pm-3m,id:mp-2516} |
| RD_925009653722_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Xe, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-611517) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_925015224280_000 | computation | Reference Data From Materials Project: {formula:Tm2CuIr,spaceGroup:Fm-3m,id:mp-865307} |
| RD_925023759516_000 | computation | Reference Data From Materials Project: {formula:Zn(GaS2)2,spaceGroup:I-42m,id:mp-34467} |
| RD_925035379011_000 | computation | Reference Data From Materials Project: {formula:RbV3(SeO6)2,spaceGroup:P6_3,id:mp-25135} |
| RD_925046822779_000 | computation | CaZn in AFLOW crystal prototype A3B_oC16_63_cf_c (metal-boride; B1Re3, ICSD #43662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_925062163112_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_925076440658_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_925102571665_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_925104053257_000 | computation | Reference Data From Materials Project: {formula:Hf2NiP,spaceGroup:P2_1/m,id:mp-5918} |
| RD_925117517097_000 | computation | Reference Data From Materials Project: {formula:SiB11H10C4F11,spaceGroup:P2_1/c,id:mp-559162} |
| RD_925155864135_000 | computation | Reference Data From Materials Project: {formula:Li12Si7,spaceGroup:Pnam,id:mp-1314} |
| RD_925161170527_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C222_1,id:mp-782648} |
| RD_925194469185_000 | computation | Reference Data From Materials Project: {formula:K3Sm(BO3)2,spaceGroup:Pmnb,id:mp-559574} |
| RD_925195729112_000 | computation | Reference Data From Materials Project: {formula:BaTi2(P2O7)2,spaceGroup:C2/c,id:mp-17997} |
| RD_925210730828_000 | computation | Reference Data From Materials Project: {formula:Ba2NdMoO6,spaceGroup:Fm-3m,id:mp-18904} |
| RD_925219813160_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:F-43m,id:mp-13099} |
| RD_925221688541_000 | computation | Reference Data From Materials Project: {formula:Er2NiRu,spaceGroup:Fm-3m,id:mp-862615} |
| RD_925274285007_000 | computation | Reference Data From Materials Project: {formula:BaHI,spaceGroup:P4/nmm,id:mp-23862} |
| RD_925304230392_000 | computation | Reference Data From Materials Project: {formula:AgF2,spaceGroup:Pbca,id:mp-2284} |
| RD_925320023900_000 | computation | Reference Data From Materials Project: {formula:LiVAsCO7,spaceGroup:P2_1,id:mp-771935} |
| RD_925337347524_000 | computation | Reference Data From Materials Project: {formula:Sr(LaS2)2,spaceGroup:I-42d,id:mp-34141} |
| RD_925381458445_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P1,id:mp-635425} |
| RD_925386551535_000 | computation | Reference Data From Materials Project: {formula:Li2NiBO4,spaceGroup:P2_1/c,id:mp-771404} |
| RD_925390286791_000 | computation | Reference Data From Materials Project: {formula:ErP,spaceGroup:Fm-3m,id:mp-1144} |
| RD_925391465527_000 | computation | Reference Data From Materials Project: {formula:H4IN,spaceGroup:P4/nmm,id:mp-643062} |
| RD_925399490355_000 | computation | Reference Data From Materials Project: {formula:SrLiP,spaceGroup:P-6m2,id:mp-10614} |
| RD_925404821036_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_925407536388_000 | computation | Reference Data From Materials Project: {formula:Ce2TiO5,spaceGroup:Pnam,id:mp-768309} |
| RD_925429814459_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_917900337332_000 and ClusterEnergyAndForces_6atom_Si__TE_917900337332_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_925434754750_000 | computation | Na in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_925439846455_000 | computation | Reference Data From Materials Project: {formula:Li6VFe5O12,spaceGroup:C2,id:mp-863880} |
| RD_925450926412_000 | computation | Reference Data From Materials Project: {formula:KMgH9(CO5)2,spaceGroup:P-1,id:mp-23905} |
| RD_925452723285_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:P6_3/mmc,id:mp-10257} |
| RD_925455611767_000 | computation | Reference Data From Materials Project: {formula:YbLaHg2,spaceGroup:Fm-3m,id:mp-865794} |
| RD_925467893911_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_059408491970_000 and ClusterEnergyAndForces_5atom_Si__TE_059408491970_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_925472851088_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P2_1,id:mp-763613} |
| RD_925478517893_000 | computation | Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437} |
| RD_925494506919_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-779830} |
| RD_925517128384_000 | computation | Reference Data From Materials Project: {formula:YZnRh2,spaceGroup:Fm-3m,id:mp-865517} |
| RD_925523740794_000 | computation | Reference Data From Materials Project: {formula:Na3PO4,spaceGroup:Pm,id:mp-674333} |
| RD_925525480209_000 | computation | Reference Data From Materials Project: {formula:Ga6Te10Pb,spaceGroup:P3_221,id:mp-686076} |
| RD_925567644098_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGeO4,spaceGroup:Pc,id:mp-8184} |
| RD_925587465132_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:C2/c,id:mp-756509} |
| RD_925618192797_000 | computation | HMg in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_925624147396_000 | computation | Reference Data From Materials Project: {formula:Ce3(AlI)2,spaceGroup:C2/m,id:mp-636773} |
| RD_925645920683_000 | computation | Reference Data From Materials Project: {formula:RbTh2(PO4)3,spaceGroup:C2/c,id:mp-554280} |
| RD_925658942562_000 | computation | Reference Data From Materials Project: {formula:K2PtCl6,spaceGroup:Fm-3m,id:mp-23513} |
| RD_925659488091_000 | computation | Reference Data From Materials Project: {formula:SrAgAs,spaceGroup:P6_3/mmc,id:mp-6954} |
| RD_925660658220_000 | computation | Reference Data From Materials Project: {formula:Cs2Li3I5,spaceGroup:C2,id:mp-608311} |
| RD_925699685220_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe5O12,spaceGroup:P1,id:mp-698576} |
| RD_925710060457_000 | computation | Reference Data From Materials Project: {formula:K3NdH6(C2O5)3,spaceGroup:P-1,id:mp-554058} |
| RD_925742039403_000 | computation | Reference Data From Materials Project: {formula:V2CdO6,spaceGroup:C2/m,id:mp-550436} |
| RD_925768152822_000 | computation | Reference Data From Materials Project: {formula:PrB2Ru3,spaceGroup:P6/mmm,id:mp-5939} |
| RD_925811891556_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3IO12,spaceGroup:P-43n,id:mp-40226} |
| RD_925815088073_000 | computation | Reference Data From Materials Project: {formula:GaSi(MoS2)4,spaceGroup:F-43m,id:mp-16338} |
| RD_925818401298_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1,id:mp-764900} |
| RD_925820739269_000 | computation | Reference Data From Materials Project: {formula:Cs3GeAsSe5,spaceGroup:P2_1/c,id:mp-582708} |
| RD_925838653741_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-762968} |
| RD_925842976346_000 | computation | Reference Data From Materials Project: {formula:Er2MgGe2,spaceGroup:P4/mbm,id:mp-862697} |
| RD_925882089618_000 | computation | Reference Data From Materials Project: {formula:NbCrW,spaceGroup:F-43m,id:mp-631452} |
| RD_925888269455_000 | computation | Reference Data From Materials Project: {formula:Cs4UC3O11,spaceGroup:C2/c,id:mp-573096} |
| RD_925896789346_000 | computation | Reference Data From Materials Project: {formula:TbTe,spaceGroup:P-6m2,id:mp-867290} |
| RD_925898461266_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-31c,id:mp-773575} |
| RD_925933476462_000 | computation | Reference Data From Materials Project: {formula:Yb2CdS4,spaceGroup:Fd-3m,id:mp-2959} |
| RD_925947794608_000 | computation | Reference Data From Materials Project: {formula:LiMn(SO4)2,spaceGroup:Pc,id:mp-780520} |
| RD_925959779241_000 | computation | Reference Data From Materials Project: {formula:LuNiBi,spaceGroup:F-43m,id:mp-30457} |
| RD_925966757458_000 | computation | Reference Data From Materials Project: {formula:NaY(SiO3)2,spaceGroup:C2/c,id:mp-554778} |
| RD_925978517065_000 | computation | BN 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_925986018945_000 | computation | Reference Data From Materials Project: {formula:Sr2CdWO6,spaceGroup:Fm-3m,id:mp-18903} |
| RD_925989579378_000 | computation | Reference Data From Materials Project: {formula:UV3O10,spaceGroup:Fddd,id:mp-541399} |
| RD_926003749250_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-773146} |
| RD_926003981605_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnRu,spaceGroup:Fm-3m,id:mp-862728} |
| RD_926025877950_000 | computation | Reference Data From Materials Project: {formula:RbDyS2,spaceGroup:R-3m,id:mp-7046} |
| RD_926029842606_000 | computation | Reference Data From Materials Project: {formula:NaBe4SbO7,spaceGroup:P6_3mc,id:mp-8075} |
| RD_926037982737_000 | computation | Reference Data From Materials Project: {formula:Ho2NiAs2,spaceGroup:P6_3/mmc,id:mp-8787} |
| RD_926040980299_000 | computation | Reference Data From Materials Project: {formula:AsF5,spaceGroup:P6_3/mmc,id:mp-8723} |
| RD_926050799843_000 | computation | Reference Data From Materials Project: {formula:Pa2S3,spaceGroup:R-3c,id:mp-862869} |
| RD_926053911142_000 | computation | Reference Data From Materials Project: {formula:BaGe3Pt,spaceGroup:I4mm,id:mp-22346} |
| RD_926061449071_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_721857961602_000 and ClusterEnergyAndForces_5atom_Si__TE_721857961602_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_926081325164_000 | computation | Reference Data From Materials Project: {formula:LaMgCu2,spaceGroup:P6_3/mmc,id:mp-12947} |
| RD_926082598576_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pccn,id:mp-776802} |
| RD_926083541198_000 | computation | Reference Data From Materials Project: {formula:Rb3H5Pd,spaceGroup:P4/mbm,id:mp-643022} |
| RD_926117224841_000 | computation | Reference Data From Materials Project: {formula:Rb2LiTaS4,spaceGroup:P-1,id:mp-556085} |
| RD_926134789121_000 | computation | Reference Data From Materials Project: {formula:RbDy2Cl7,spaceGroup:Pmcn,id:mp-28094} |
| RD_926171608738_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_926174310230_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe5O16,spaceGroup:P1,id:mp-771498} |
| RD_926238297222_000 | computation | Reference Data From Materials Project: {formula:CrTe2,spaceGroup:P-3m1,id:mp-685055} |
| RD_926238930428_000 | computation | Reference Data From Materials Project: {formula:WSe2,spaceGroup:P6_3/mmc,id:mp-1821} |
| RD_926245687793_000 | computation | Reference Data From Materials Project: {formula:Pt3PbC,spaceGroup:Pm-3m,id:mp-20097} |
| RD_926261307757_000 | computation | Reference Data From Materials Project: {formula:Ca3Au4,spaceGroup:R-3,id:mp-12699} |
| RD_926283114854_000 | computation | Reference Data From Materials Project: {formula:CaCu3(RuO3)4,spaceGroup:Im3,id:mp-6036} |
| RD_926294462461_000 | computation | Reference Data From Materials Project: {formula:Eu2Al2O5,spaceGroup:P4/mmm,id:mp-861959} |
| RD_926317227113_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C222_1,id:mp-758457} |
| RD_926338089480_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_926340524219_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:C2/c,id:mp-763651} |
| RD_926341194103_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6/mmm,id:mp-34} |
| RD_926341241784_000 | computation | Reference Data From Materials Project: {formula:La4S3N2,spaceGroup:Pmnn,id:mp-556958} |
| RD_926348567512_000 | computation | Reference Data From Materials Project: {formula:AgSbS2,spaceGroup:I4_1/amd,id:mp-34371} |
| RD_926354114320_000 | computation | Reference Data From Materials Project: {formula:RbSb,spaceGroup:P2_1/c,id:mp-10487} |
| RD_926354351910_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_926365721231_000 | computation | Reference Data From Materials Project: {formula:Er2Nb2O7,spaceGroup:Fd-3m,id:mp-756393} |
| RD_926366582332_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:Pnam,id:mp-761994} |
| RD_926369166637_000 | computation | Reference Data From Materials Project: {formula:H6NO2F,spaceGroup:Pbnm,id:mp-560224} |
| RD_926375715819_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_122,id:mp-23032} |
| RD_926407205923_000 | computation | Reference Data From Materials Project: {formula:LiMnP2HO7,spaceGroup:P2_1/c,id:mp-783907} |
| RD_926407511931_000 | computation | Reference Data From Materials Project: {formula:H8W(S2N)2,spaceGroup:Pnma,id:mp-697283} |
| RD_926409328549_000 | computation | Reference Data From Materials Project: {formula:BW,spaceGroup:I4_1/amd,id:mp-7832} |
| RD_926409417955_000 | computation | Reference Data From Materials Project: {formula:Pr10Se19,spaceGroup:P4_2/n,id:mp-14613} |
| RD_926443329511_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_349817016790_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_349817016790_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_926447650124_000 | computation | Reference Data From Materials Project: {formula:Cs3CrF7,spaceGroup:P4/mbm,id:mp-614750} |
| RD_926450435350_000 | computation | Reference Data From Materials Project: {formula:CeCO3F,spaceGroup:P-62c,id:mp-20288} |
| RD_926461767342_000 | computation | FLi 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_926464728230_000 | computation | Reference Data From Materials Project: {formula:Cu(HO)2,spaceGroup:Cc,id:mp-625181} |
| RD_926467355969_000 | computation | Reference Data From Materials Project: {formula:CsAl(MoO4)2,spaceGroup:P-3m1,id:mp-542116} |
| RD_926469436811_000 | computation | Reference Data From Materials Project: {formula:BaH6C4O7,spaceGroup:P-1,id:mp-723120} |
| RD_926479938144_000 | computation | Reference Data From Materials Project: {formula:NaNiIO6,spaceGroup:P312,id:mp-561926} |
| RD_926482056447_000 | computation | Reference Data From Materials Project: {formula:Li3Ni5OF11,spaceGroup:P1,id:mp-766724} |
| RD_926500317332_000 | computation | Reference Data From Materials Project: {formula:Ti4VO8,spaceGroup:C2/m,id:mp-770251} |
| RD_926502550541_000 | computation | Reference Data From Materials Project: {formula:Lu2Mn12P7,spaceGroup:P-6,id:mp-865350} |
| RD_926507954573_000 | computation | Reference Data From Materials Project: {formula:LiBeSb,spaceGroup:P6_3mc,id:mp-9575} |
| RD_926514993169_000 | computation | Reference Data From Materials Project: {formula:Ho(MnSn)6,spaceGroup:P6/mmm,id:mp-20630} |
| RD_926530773346_000 | computation | Reference Data From Materials Project: {formula:Ta5Sb4,spaceGroup:I4/m,id:mp-2598} |
| RD_926544081137_000 | computation | Reference Data From Materials Project: {formula:GdB2Ru3,spaceGroup:P6/mmm,id:mp-22335} |
| RD_926544602220_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-684090} |
| RD_926554969139_000 | computation | Reference Data From Materials Project: {formula:VH8N2O5F,spaceGroup:P2_1/c,id:mp-744534} |
| RD_926562120171_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_510900059486_000 and ClusterEnergyAndForces_5atom_Si__TE_510900059486_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_926563618653_000 | computation | Reference Data From Materials Project: {formula:TmBO3,spaceGroup:P6_3/mcm,id:mp-17620} |
| RD_926580109772_000 | computation | Reference Data From Materials Project: {formula:CoP,spaceGroup:Pmnb,id:mp-22270} |
| RD_926580897744_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-3m1,id:mp-11324} |
| RD_926587014688_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P-1,id:mp-772064} |
| RD_926592606722_000 | computation | Reference Data From Materials Project: {formula:KCu4(AsO4)3,spaceGroup:C2/c,id:mp-21578} |
| RD_926613811177_000 | computation | Reference Data From Materials Project: {formula:SmBi2ClO4,spaceGroup:P4/mmm,id:mp-546152} |
| RD_926617309420_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4VO8,spaceGroup:C2/m,id:mp-771401} |
| RD_926637292950_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P1,id:mp-626573} |
| RD_926637627173_000 | computation | Reference Data From Materials Project: {formula:Br3N,spaceGroup:Fm-3m,id:mp-36891} |
| RD_926650302718_000 | computation | Reference Data From Materials Project: {formula:CrH9(BrN)3,spaceGroup:P-1,id:mp-866468} |
| RD_926658851804_000 | computation | Reference Data From Materials Project: {formula:Ho2OsAu,spaceGroup:Fm-3m,id:mp-863736} |
| RD_926663027243_000 | computation | Reference Data From Materials Project: {formula:ZrSbRu,spaceGroup:F-43m,id:mp-31457} |
| RD_926665779709_000 | computation | Reference Data From Materials Project: {formula:Zn11Ni2,spaceGroup:I-43m,id:mp-11532} |
| RD_926685790104_000 | computation | Reference Data From Materials Project: {formula:SrMgIn3,spaceGroup:I-4m2,id:mp-571443} |
| RD_926712118680_000 | computation | Reference Data From Materials Project: {formula:TiP,spaceGroup:P6_3/mmc,id:mp-696572} |
| RD_926727723372_000 | computation | Reference Data From Materials Project: {formula:Na3BiO3,spaceGroup:I-43m,id:mp-27914} |
| RD_926742985690_000 | computation | Reference Data From Materials Project: {formula:Tb2Zn17,spaceGroup:P6_3/mmc,id:mp-30880} |
| RD_926745198828_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_926761968936_000 | computation | Reference Data From Materials Project: {formula:SrNi9P5,spaceGroup:P6_3/mmc,id:mp-541294} |
| RD_926784386016_000 | computation | Reference Data From Materials Project: {formula:SeS4N3Cl5,spaceGroup:P2_1/c,id:mp-559233} |
| RD_926785090014_000 | computation | Reference Data From Materials Project: {formula:Ba3(SiAs2)2,spaceGroup:C2/c,id:mp-11692} |
| RD_926803958098_000 | computation | Reference Data From Materials Project: {formula:Os3C8SO8,spaceGroup:P2_1/c,id:mp-648289} |
| RD_926823737077_000 | computation | Reference Data From Materials Project: {formula:FeAs2O7,spaceGroup:C2,id:mp-25524} |
| RD_926837422213_000 | computation | Reference Data From Materials Project: {formula:Hf2InC,spaceGroup:P6_3/mmc,id:mp-22156} |
| RD_926842404734_000 | computation | Reference Data From Materials Project: {formula:EuTmCuS3,spaceGroup:Cmcm,id:mp-12728} |
| RD_926856929727_000 | computation | Reference Data From Materials Project: {formula:SnBiO4,spaceGroup:I-4m2,id:mp-754839} |
| RD_926865323867_000 | computation | Reference Data From Materials Project: {formula:SrGa2(SiO4)2,spaceGroup:C2/c,id:mp-6198} |
| RD_926879788687_000 | computation | Reference Data From Materials Project: {formula:NaAlO2,spaceGroup:P2_1nb,id:mp-9212} |
| RD_926897379652_000 | computation | Reference Data From Materials Project: {formula:Mg(IO3)2,spaceGroup:P2_1/c,id:mp-771040} |
| RD_926901138360_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-775322} |
| RD_926903976463_000 | computation | Reference Data From Materials Project: {formula:Mn3Co3(CuO8)2,spaceGroup:Cm,id:mp-770859} |
| RD_926917720297_000 | computation | Reference Data From Materials Project: {formula:K2U2O7,spaceGroup:P2_1,id:mp-29361} |
| RD_926918092438_000 | computation | Reference Data From Materials Project: {formula:HoCo5,spaceGroup:P6/mmm,id:mp-2435} |
| RD_926925087737_000 | computation | Reference Data From Materials Project: {formula:Cs4MgZr3(PO4)6,spaceGroup:P2_1,id:mp-690929} |
| RD_926957121595_000 | computation | Reference Data From Materials Project: {formula:Si2NiP3,spaceGroup:Im2m,id:mp-28945} |
| RD_926961932383_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn3,spaceGroup:P6_3/mcm,id:mp-21104} |
| RD_927024880828_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625616} |
| RD_927040347190_000 | computation | Reference Data From Materials Project: {formula:LiFeH8(SO6)2,spaceGroup:P2_1/c,id:mp-781672} |
| RD_927078526460_000 | computation | AlNi 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_927082052198_000 | computation | Reference Data From Materials Project: {formula:V(GeO3)2,spaceGroup:P2_1/c,id:mp-775220} |
| RD_927109670216_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:P4_12_12,id:mp-3427} |
| RD_927121399270_000 | computation | Reference Data From Materials Project: {formula:Th2Cu(PO4)3,spaceGroup:C2/c,id:mp-6698} |
| RD_927147177890_000 | computation | Reference Data From Materials Project: {formula:P2Pb4O9,spaceGroup:P2_1/c,id:mp-31068} |
| RD_927169171035_000 | computation | Reference Data From Materials Project: {formula:Cs2MnBi2S5,spaceGroup:Pmnb,id:mp-556529} |
| RD_927203599964_000 | computation | Reference Data From Materials Project: {formula:MgSnRh2,spaceGroup:Fm-3m,id:mp-866073} |
| RD_927213070208_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:C2,id:mp-763923} |
| RD_927224857960_000 | computation | Reference Data From Materials Project: {formula:Co2P3O10,spaceGroup:P-1,id:mp-540204} |
| RD_927257246568_000 | computation | Reference Data From Materials Project: {formula:La2MgNi2,spaceGroup:P4/mbm,id:mp-4952} |
| RD_927257875617_000 | computation | Reference Data From Materials Project: {formula:AlSi2HC6NCl3,spaceGroup:Pbca,id:mp-710380} |
| RD_927258185076_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_208583144102_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_208583144102_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_927276546234_000 | computation | Reference Data From Materials Project: {formula:V3As,spaceGroup:Pm-3n,id:mp-292} |
| RD_927286078981_000 | computation | Reference Data From Materials Project: {formula:Li6(CoO2)5,spaceGroup:P-1,id:mp-764182} |
| RD_927297653196_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P2_1,id:mp-625890} |
| RD_927306133657_000 | computation | Reference Data From Materials Project: {formula:EuBa2NbO6,spaceGroup:Fm-3m,id:mp-22279} |
| RD_927309484242_000 | computation | Reference Data From Materials Project: {formula:NdAl3Pd2,spaceGroup:P6/mmm,id:mp-12734} |
| RD_927319265132_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_927323476657_000 | computation | Reference Data From Materials Project: {formula:SrLi2CrN3,spaceGroup:Pcab,id:mp-629430} |
| RD_927325330879_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_927374230091_000 | computation | Reference Data From Materials Project: {formula:Li6CrSn3(PO4)6,spaceGroup:P1,id:mp-771364} |
| RD_927379285980_000 | computation | Reference Data From Materials Project: {formula:ErInPd2,spaceGroup:Fm-3m,id:mp-11371} |
| RD_927401839631_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Fmm2,id:mp-625321} |
| RD_927405547061_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:P2_1,id:mp-767600} |
| RD_927409369783_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_927414940489_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762644} |
| RD_927421782059_000 | computation | Reference Data From Materials Project: {formula:FeCoO4,spaceGroup:P2/c,id:mp-761526} |
| RD_927427151144_000 | computation | Reference Data From Materials Project: {formula:TbAgGe,spaceGroup:P-62m,id:mp-10079} |
| RD_927433034828_000 | computation | Reference Data From Materials Project: {formula:Ta2Hg3S(O2F5)2,spaceGroup:F2dd,id:mp-541094} |
| RD_927478959199_000 | computation | Reference Data From Materials Project: {formula:CeAsS,spaceGroup:P4/nmm,id:mp-5908} |
| RD_927485895770_000 | computation | Reference Data From Materials Project: {formula:Tm2MgTc,spaceGroup:Fm-3m,id:mp-865449} |
| RD_927504073299_000 | computation | Reference Data From Materials Project: {formula:UNi2,spaceGroup:P6_3/mmc,id:mp-17023} |
| RD_927511342493_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Pm-3m,id:mp-4551} |
| RD_927526333327_000 | computation | Reference Data From Materials Project: {formula:Ni(AsO3)2,spaceGroup:P-31m,id:mp-19384} |
| RD_927530952305_000 | computation | Reference Data From Materials Project: {formula:K2S2O7,spaceGroup:C2/c,id:mp-562102} |
| RD_927537592689_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764482} |
| RD_927538775828_000 | computation | Reference Data From Materials Project: {formula:K2CuF4,spaceGroup:I4_1/acd,id:mp-2865} |
| RD_927554079194_000 | computation | Reference Data From Materials Project: {formula:YNiSn,spaceGroup:Pmnb,id:mp-22617} |
| RD_927580253731_000 | computation | Reference Data From Materials Project: {formula:CsCu2F6,spaceGroup:Fd-3m,id:mp-14581} |
| RD_927580926656_000 | computation | Reference Data From Materials Project: {formula:TaTc,spaceGroup:Pm-3m,id:mp-11572} |
| RD_927596027208_000 | computation | Reference Data From Materials Project: {formula:ScCo,spaceGroup:Pm-3m,id:mp-2212} |
| RD_927599706908_000 | computation | SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_927621897644_000 | computation | Reference Data From Materials Project: {formula:La3AgGeS7,spaceGroup:P6_3,id:mp-617632} |
| RD_927649294604_000 | computation | Reference Data From Materials Project: {formula:In2GeB,spaceGroup:Fm-3m,id:mp-631527} |
| RD_927663099370_000 | computation | Reference Data From Materials Project: {formula:BaH2I2O7,spaceGroup:C2/c,id:mp-24510} |
| RD_927663862498_000 | computation | Reference Data From Materials Project: {formula:Li6V2O5F2,spaceGroup:P1,id:mp-765957} |
| RD_927670902075_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-850366} |
| RD_927672640356_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pmcn,id:mp-7609} |
| RD_927676315211_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:Pn2_1m,id:mp-764064} |
| RD_927677981566_000 | computation | Reference Data From Materials Project: {formula:Zn3Fe15Cu39(Ge3S32)2,spaceGroup:P1,id:mp-707411} |
| RD_927681481916_000 | computation | Reference Data From Materials Project: {formula:Er3TaO7,spaceGroup:Cmcm,id:mp-756160} |
| RD_927694468819_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_927695193015_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771277} |
| RD_927695496802_000 | computation | Reference Data From Materials Project: {formula:Fe2Ni(PO4)3,spaceGroup:R-3c,id:mp-774420} |
| RD_927704495250_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:P-1,id:mp-565540} |
| RD_927720041638_000 | computation | Reference Data From Materials Project: {formula:RbMo2(PO4)3,spaceGroup:Pbcm,id:mp-19551} |
| RD_927721628785_000 | computation | Reference Data From Materials Project: {formula:UTe4Br5,spaceGroup:P-1,id:mp-542131} |
| RD_927727220443_000 | computation | Reference Data From Materials Project: {formula:Ni3(AsO4)2,spaceGroup:Cmce,id:mp-541143} |
| RD_927737756829_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P1,id:mp-504189} |
| RD_927755995153_000 | computation | Reference Data From Materials Project: {formula:Pr3(NiGe)4,spaceGroup:Immm,id:mp-10221} |
| RD_927761532703_000 | computation | Reference Data From Materials Project: {formula:TiMn2Si,spaceGroup:Fm-3m,id:mp-865652} |
| RD_927776350561_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni12P7,spaceGroup:P-6,id:mp-18648} |
| RD_927815613202_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_927817157463_000 | computation | Reference Data From Materials Project: {formula:DyNi2,spaceGroup:Fd-3m,id:mp-421} |
| RD_927828857166_000 | computation | Reference Data From Materials Project: {formula:CaPd3C,spaceGroup:Pm-3m,id:mp-12572} |
| RD_927829858820_000 | computation | Reference Data From Materials Project: {formula:Ta4Te16Pd3,spaceGroup:C2/m,id:mp-510426} |
| RD_927834739403_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Cmcm,id:mp-761401} |
| RD_927838146434_000 | computation | CuZr 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_927840533434_000 | computation | Reference Data From Materials Project: {formula:KAgC2(SN)2,spaceGroup:Pcab,id:mp-680197} |
| RD_927924638113_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_769462890349_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_769462890349_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_928011247655_000 | computation | Reference Data From Materials Project: {formula:SrPr2O4,spaceGroup:Pmnb,id:mp-29605} |
| RD_928021864635_000 | computation | Reference Data From Materials Project: {formula:Cr5As3,spaceGroup:Pcmn,id:mp-505539} |
| RD_928026702102_000 | computation | Reference Data From Materials Project: {formula:TiGeRu2,spaceGroup:Fm-3m,id:mp-865640} |
| RD_928035486154_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_928047519500_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_928062743370_000 | computation | Reference Data From Materials Project: {formula:Gd(Al2Cr)4,spaceGroup:I4/mmm,id:mp-21195} |
| RD_928073231640_000 | computation | Reference Data From Materials Project: {formula:H9PbC3I,spaceGroup:P2_12_12_1,id:mp-760193} |
| RD_928076656521_000 | computation | Reference Data From Materials Project: {formula:DyFeO3,spaceGroup:Pbnm,id:mp-24953} |
| RD_928085059006_000 | computation | Reference Data From Materials Project: {formula:Ce(WO4)2,spaceGroup:P2_13,id:mp-770752} |
| RD_928095646162_000 | computation | Reference Data From Materials Project: {formula:V2Co3O8,spaceGroup:Cmce,id:mp-540833} |
| RD_928110581705_000 | computation | AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch (Co2Al5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_928139619198_000 | computation | C in AFLOW crystal prototype A_hR2_166_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_928148464295_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P6/mmm,id:mp-12892} |
| RD_928151058418_000 | computation | Reference Data From Materials Project: {formula:SrLiBO3,spaceGroup:P2_1/c,id:mp-10814} |
| RD_928180008051_000 | computation | Reference Data From Materials Project: {formula:KUCuSe3,spaceGroup:Cmcm,id:mp-582421} |
| RD_928183032775_000 | computation | BHf 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_928190154201_000 | computation | Reference Data From Materials Project: {formula:NdTl,spaceGroup:Pm-3m,id:mp-571405} |
| RD_928193185922_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P1,id:mp-625578} |
| RD_928205563785_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:C2/m,id:mp-770253} |
| RD_928206178906_000 | computation | Reference Data From Materials Project: {formula:ScFeSi2,spaceGroup:Cmce,id:mp-30076} |
| RD_928211088821_000 | computation | OTi in AFLOW crystal prototype A2B_oC24_35_abdf_de. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_928215866367_000 | computation | Reference Data From Materials Project: {formula:ThAu3,spaceGroup:P6_3/mmc,id:mp-865180} |
| RD_928218928168_000 | computation | Reference Data From Materials Project: {formula:C(Se2Br)2,spaceGroup:Pc2_1n,id:mp-28131} |
| RD_928257680919_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2/m,id:mp-851046} |
| RD_928258901557_000 | computation | Reference Data From Materials Project: {formula:B13C2,spaceGroup:R-3m,id:mp-576} |
| RD_928327762680_000 | computation | Reference Data From Materials Project: {formula:Be4B,spaceGroup:P4/nmm,id:mp-27757} |
| RD_928335261664_000 | computation | Reference Data From Materials Project: {formula:Co6Te5O16,spaceGroup:Pmnb,id:mp-705120} |
| RD_928341480467_000 | computation | Reference Data From Materials Project: {formula:LiGd2Ir,spaceGroup:Fm-3m,id:mp-862765} |
| RD_928346032661_000 | computation | Reference Data From Materials Project: {formula:Eu2Si2O7,spaceGroup:Pcmn,id:mp-21599} |
| RD_928372559261_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P1,id:mp-849466} |
| RD_928375428461_000 | computation | Reference Data From Materials Project: {formula:Rb2HgF4,spaceGroup:I4/mmm,id:mp-8962} |
| RD_928390666611_000 | computation | Reference Data From Materials Project: {formula:CoSb3,spaceGroup:Im3,id:mp-1317} |
| RD_928397510324_000 | computation | MnSi 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_928410276893_000 | computation | Reference Data From Materials Project: {formula:Tb(BC)2,spaceGroup:P4/mbm,id:mp-10854} |
| RD_928452941387_000 | computation | Reference Data From Materials Project: {formula:SiH4,spaceGroup:P2_1/c,id:mp-23739} |
| RD_928457237419_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P4_2/mnm,id:mp-570747} |
| RD_928460261260_000 | computation | Reference Data From Materials Project: {formula:Li2CrSi4O11,spaceGroup:I4/m,id:mp-762431} |
| RD_928478627235_000 | computation | Reference Data From Materials Project: {formula:MgAu3,spaceGroup:P6_3/mmc,id:mp-864935} |
| RD_928492540951_000 | computation | Reference Data From Materials Project: {formula:NaCrSe2,spaceGroup:R-3m,id:mp-3332} |
| RD_928513749766_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pnab,id:mp-767555} |
| RD_928518302495_000 | computation | Reference Data From Materials Project: {formula:TmB2,spaceGroup:P6/mmm,id:mp-800} |
| RD_928518530513_000 | computation | Reference Data From Materials Project: {formula:Ni3(PO4)2,spaceGroup:P2_1/c,id:mp-771911} |
| RD_928523459923_000 | computation | Reference Data From Materials Project: {formula:YMn2,spaceGroup:Fd-3m,id:mp-558} |
| RD_928538066929_000 | computation | Reference Data From Materials Project: {formula:ZnIn2O4,spaceGroup:Fd-3m,id:mp-756297} |
| RD_928539728963_000 | computation | Reference Data From Materials Project: {formula:BiRu2O7,spaceGroup:I2_12_12_1,id:mp-753640} |
| RD_928560264980_000 | computation | Reference Data From Materials Project: {formula:RbB10H9,spaceGroup:Pbn2_1,id:mp-27650} |
| RD_928563781230_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:C2/m,id:mp-764426} |
| RD_928567198630_000 | computation | Reference Data From Materials Project: {formula:MgTiNb2(PbO3)4,spaceGroup:P1,id:mp-686836} |
| RD_928620657768_000 | computation | Reference Data From Materials Project: {formula:As2Pb(XeF6)3,spaceGroup:C2/m,id:mp-557799} |
| RD_928622809415_000 | computation | Reference Data From Materials Project: {formula:Ca2Bi10O17,spaceGroup:P1,id:mp-677291} |
| RD_928627152652_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_122,id:mp-36775} |
| RD_928647158139_000 | computation | Reference Data From Materials Project: {formula:TbCo3B2,spaceGroup:P6/mmm,id:mp-3040} |
| RD_928652152177_000 | computation | Reference Data From Materials Project: {formula:Bi24B2O39,spaceGroup:P1,id:mp-775842} |
| RD_928653306812_000 | computation | Reference Data From Materials Project: {formula:LiNbTe2WO12,spaceGroup:P1,id:mp-764339} |
| RD_928657281590_000 | computation | Reference Data From Materials Project: {formula:MnSnRh2,spaceGroup:Fm-3m,id:mp-4990} |
| RD_928659530500_000 | computation | Reference Data From Materials Project: {formula:HfNiGe,spaceGroup:F-43m,id:mp-961691} |
| RD_928681982120_000 | computation | Reference Data From Materials Project: {formula:Pr4S3NCl3,spaceGroup:P6_3mc,id:mp-558143} |
| RD_928683061458_000 | computation | Reference Data From Materials Project: {formula:K4P4H7(RuO9)2,spaceGroup:P2_1/c,id:mp-722787} |
| RD_928696599813_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1,id:mp-31980} |
| RD_928700338825_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Pm-3m,id:mp-10148} |
| RD_928713466309_000 | computation | Reference Data From Materials Project: {formula:Nd3S4,spaceGroup:I-43d,id:mp-2656} |
| RD_928728689285_000 | computation | Reference Data From Materials Project: {formula:TlBi2,spaceGroup:P6/mmm,id:mp-30469} |
| RD_928731880957_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_12_12_1,id:mp-766762} |
| RD_928738812461_000 | computation | Reference Data From Materials Project: {formula:LaInAg2,spaceGroup:Fm-3m,id:mp-568917} |
| RD_928763603730_000 | computation | Reference Data From Materials Project: {formula:Eu2B5ClO9,spaceGroup:P2nn,id:mp-553918} |
| RD_928790616523_000 | computation | Reference Data From Materials Project: {formula:SrH2Br2O,spaceGroup:Pnma,id:mp-643356} |
| RD_928796225704_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763027} |
| RD_928807855135_000 | computation | Reference Data From Materials Project: {formula:MnSnIr,spaceGroup:F-43m,id:mp-11480} |
| RD_928808697337_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P6_1,id:mp-2654} |
| RD_928809681145_000 | computation | Reference Data From Materials Project: {formula:AlZnIr2,spaceGroup:Fm-3m,id:mp-862705} |
| RD_928814557607_000 | computation | Reference Data From Materials Project: {formula:Sc3(Ga3Fe)2,spaceGroup:Pnma,id:mp-30701} |
| RD_928814962850_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:C2/c,id:mp-767350} |
| RD_928822379951_000 | computation | Reference Data From Materials Project: {formula:Zr3Sn,spaceGroup:Pm-3n,id:mp-30876} |
| RD_928840265569_000 | computation | Reference Data From Materials Project: {formula:PaAlTc2,spaceGroup:Fm-3m,id:mp-865148} |
| RD_928843063390_000 | computation | Reference Data From Materials Project: {formula:BaSnHgS4,spaceGroup:Cc2m,id:mp-555954} |
| RD_928844845203_000 | computation | Reference Data From Materials Project: {formula:ErSbPd,spaceGroup:F-43m,id:mp-11836} |
| RD_928856731818_000 | computation | Reference Data From Materials Project: {formula:ScInO3,spaceGroup:P6_3/mmc,id:mp-768358} |
| RD_928859762875_000 | computation | Reference Data From Materials Project: {formula:Lu3Al5O12,spaceGroup:Ia-3d,id:mp-14132} |
| RD_928881729524_000 | computation | Reference Data From Materials Project: {formula:Dy3S4,spaceGroup:I-43d,id:mp-556095} |
| RD_928892123221_000 | computation | Reference Data From Materials Project: {formula:MnGaRu2,spaceGroup:Fm-3m,id:mp-865140} |
| RD_928900414819_000 | computation | Reference Data From Materials Project: {formula:Ga9Rh2,spaceGroup:Pc,id:mp-31312} |
| RD_928911909177_000 | computation | Reference Data From Materials Project: {formula:BeRh,spaceGroup:Pm-3m,id:mp-11276} |
| RD_928913209358_000 | computation | Reference Data From Materials Project: {formula:Li6Cu5F14,spaceGroup:Cmc2_1,id:mp-760015} |
| RD_928913746778_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:Cc,id:mp-867737} |
| RD_928917021208_000 | computation | Reference Data From Materials Project: {formula:PmLi2Pb,spaceGroup:Fm-3m,id:mp-862948} |
| RD_928919581705_000 | computation | Reference Data From Materials Project: {formula:Nd2C3,spaceGroup:I-43d,id:mp-1800} |
| RD_928932977424_000 | computation | Reference Data From Materials Project: {formula:HfB2O5,spaceGroup:P2_1/c,id:mp-559617} |
| RD_928948905988_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:C2/c,id:mp-540467} |
| RD_928950478202_000 | computation | Reference Data From Materials Project: {formula:LiUNbO6,spaceGroup:P2_1/c,id:mp-17807} |
| RD_928966198956_000 | computation | Reference Data From Materials Project: {formula:BaV(AsO4)2,spaceGroup:P2_1/c,id:mp-566358} |
| RD_928966580131_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:Fd-3m,id:mp-6944} |
| RD_928999250279_000 | computation | SZn in AFLOW crystal prototype AB_hR12_160_6a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_929012357771_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-761476} |
| RD_929033230901_000 | computation | Reference Data From Materials Project: {formula:Na(Nd2Se3)4,spaceGroup:I-42d,id:mp-34472} |
| RD_929046674205_000 | computation | Reference Data From Materials Project: {formula:TiFeSi,spaceGroup:I2mb,id:mp-8648} |
| RD_929053777891_000 | computation | Reference Data From Materials Project: {formula:Sc2OsPt,spaceGroup:Fm-3m,id:mp-862364} |
| RD_929059438936_000 | computation | Reference Data From Materials Project: {formula:EuIn2Rh,spaceGroup:Cmcm,id:mp-21487} |
| RD_929080433682_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767236} |
| RD_929085005231_000 | computation | Reference Data From Materials Project: {formula:SbHO3,spaceGroup:Fd2d,id:mp-626218} |
| RD_929091874252_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2P(CO4)4,spaceGroup:Fd3,id:mp-778497} |
| RD_929101488298_000 | computation | Reference Data From Materials Project: {formula:Li5MnO3F2,spaceGroup:C2/m,id:mp-767042} |
| RD_929104503559_000 | computation | Reference Data From Materials Project: {formula:La5C2Br9,spaceGroup:Pmnb,id:mp-29070} |
| RD_929130028956_000 | computation | Reference Data From Materials Project: {formula:MnAs,spaceGroup:P6_3/mmc,id:mp-610} |
| RD_929130836032_000 | computation | Reference Data From Materials Project: {formula:ScGaCo2,spaceGroup:Fm-3m,id:mp-867915} |
| RD_929146052089_000 | computation | Reference Data From Materials Project: {formula:H10C5S2N2(O2F3)2,spaceGroup:P2_1/c,id:mp-708184} |
| RD_929153812294_000 | computation | Reference Data From Materials Project: {formula:LiTiAsO5,spaceGroup:Pmcn,id:mp-6113} |
| RD_929159011821_000 | computation | Reference Data From Materials Project: {formula:YThRu2,spaceGroup:Fm-3m,id:mp-865530} |
| RD_929180035780_000 | computation | Reference Data From Materials Project: {formula:Na2HF4,spaceGroup:P2/m,id:mp-37458} |
| RD_929186147985_000 | computation | Reference Data From Materials Project: {formula:InAg3(PO4)2,spaceGroup:C2/m,id:mp-555746} |
| RD_929203742947_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:I4_1/amd,id:mp-776200} |
| RD_929222661308_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1,id:mp-771604} |
| RD_929224287853_000 | computation | Reference Data From Materials Project: {formula:CsKMo4(P3O13)2,spaceGroup:P2_1/c,id:mp-699557} |
| RD_929245811075_000 | computation | Reference Data From Materials Project: {formula:Sc5Re2C7,spaceGroup:Cmmm,id:mp-28767} |
| RD_929276956469_000 | computation | Reference Data From Materials Project: {formula:Yb2PdPt,spaceGroup:Fm-3m,id:mp-864786} |
| RD_929330582833_000 | computation | HZr in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_929339167461_000 | computation | Reference Data From Materials Project: {formula:DySi2,spaceGroup:P6/mmm,id:mp-993} |
| RD_929365765327_000 | computation | Reference Data From Materials Project: {formula:MnC4IO4,spaceGroup:P2_1/c,id:mp-653788} |
| RD_929375881267_000 | computation | Reference Data From Materials Project: {formula:La2Fe2Se2O3,spaceGroup:I4/mmm,id:mp-559253} |
| RD_929379608042_000 | computation | Reference Data From Materials Project: {formula:Ac2O3,spaceGroup:P-3m1,id:mp-11107} |
| RD_929380503555_000 | computation | Reference Data From Materials Project: {formula:Lu2O3,spaceGroup:Ia3,id:mp-1427} |
| RD_929390137093_000 | computation | Reference Data From Materials Project: {formula:NaGePCO7,spaceGroup:P2_1,id:mp-768143} |
| RD_929392816806_000 | computation | Reference Data From Materials Project: {formula:Cr2CoS4,spaceGroup:Fd-3m,id:mp-21299} |
| RD_929397592191_000 | computation | Reference Data From Materials Project: {formula:Er7Rh3,spaceGroup:P6_3mc,id:mp-30612} |
| RD_929427846205_000 | computation | Reference Data From Materials Project: {formula:Ba10Pr5Nb(Sn2O15)2,spaceGroup:P-1,id:mp-691043} |
| RD_929432590182_000 | computation | Reference Data From Materials Project: {formula:Li8TiNi7O16,spaceGroup:P1,id:mp-763974} |
| RD_929447861582_000 | computation | Reference Data From Materials Project: {formula:Gd7Ti8O26,spaceGroup:P1,id:mp-685713} |
| RD_929460803779_000 | computation | Reference Data From Materials Project: {formula:Li3Mn10O20,spaceGroup:Cm,id:mp-705636} |
| RD_929494395809_000 | computation | Reference Data From Materials Project: {formula:K4Ba2N7O16,spaceGroup:C2/m,id:mp-695895} |
| RD_929496571053_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:Pm-3n,id:mp-558154} |
| RD_929500441974_000 | computation | Reference Data From Materials Project: {formula:U3Ga5,spaceGroup:Cmcm,id:mp-669688} |
| RD_929511825301_000 | computation | Reference Data From Materials Project: {formula:NdPb4F11,spaceGroup:Cm,id:mp-675342} |
| RD_929517825373_000 | computation | Reference Data From Materials Project: {formula:LuTlO2,spaceGroup:R-3m,id:mp-754992} |
| RD_929536441941_000 | computation | Reference Data From Materials Project: {formula:Na2TiFe(PO4)3,spaceGroup:C2,id:mp-694979} |
| RD_929537693063_000 | computation | Reference Data From Materials Project: {formula:Li2NdAs2,spaceGroup:P-3m1,id:mp-7779} |
| RD_929559392331_000 | computation | Reference Data From Materials Project: {formula:Be12Mo,spaceGroup:I4/mmm,id:mp-1475} |
| RD_929568360499_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Co3O10,spaceGroup:Pm,id:mp-769566} |
| RD_929577672999_000 | computation | Reference Data From Materials Project: {formula:K3Pr2(NO3)9,spaceGroup:P4_332,id:mp-649608} |
| RD_929578665126_000 | computation | Reference Data From Materials Project: {formula:Th2Ta2O9,spaceGroup:C222_1,id:mp-29368} |
| RD_929591602518_000 | computation | Reference Data From Materials Project: {formula:Mn3NiN,spaceGroup:Pm-3m,id:mp-20362} |
| RD_929617779663_000 | computation | Reference Data From Materials Project: {formula:Ba2NbO,spaceGroup:Fm-3m,id:mp-34023} |
| RD_929629365625_000 | computation | Reference Data From Materials Project: {formula:SbH4NCl6,spaceGroup:C2/c,id:mp-849325} |
| RD_929634632791_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-849515} |
| RD_929649654453_000 | computation | Reference Data From Materials Project: {formula:Li2MnVO4,spaceGroup:C2/c,id:mp-767267} |
| RD_929662184786_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_929670156010_000 | computation | Reference Data From Materials Project: {formula:ZrNi3,spaceGroup:P6_3/mmc,id:mp-485} |
| RD_929699287107_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P-1,id:mp-757885} |
| RD_929711266071_000 | computation | Reference Data From Materials Project: {formula:Cs2SnTe4,spaceGroup:Pcmn,id:mp-28877} |
| RD_929712319893_000 | computation | Reference Data From Materials Project: {formula:TmGe2,spaceGroup:Cmcm,id:mp-13037} |
| RD_929713518066_000 | computation | Reference Data From Materials Project: {formula:Li3UO4,spaceGroup:I4/mmm,id:mp-551675} |
| RD_929726464556_000 | computation | Reference Data From Materials Project: {formula:H3OF,spaceGroup:Pmnb,id:mp-27714} |
| RD_929753840367_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu2Zn5O11,spaceGroup:F-43m,id:mp-554066} |
| RD_929761069263_000 | computation | Reference Data From Materials Project: {formula:WC4(BrO2)2,spaceGroup:C2/m,id:mp-650526} |
| RD_929778854926_000 | computation | Reference Data From Materials Project: {formula:Zr2O,spaceGroup:P312,id:mp-753629} |
| RD_929806495391_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P4/mmm,id:mp-12581} |
| RD_929814606860_000 | computation | OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_929826688826_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo5P6O25,spaceGroup:P31c,id:mp-652144} |
| RD_929833410740_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Pm-3m,id:mp-22901} |
| RD_929843991752_000 | computation | Reference Data From Materials Project: {formula:Zr7Ni10,spaceGroup:Pbca,id:mp-680655} |
| RD_929852955162_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_929857355486_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P-6c2,id:mp-26897} |
| RD_929889377796_000 | computation | Reference Data From Materials Project: {formula:Yb3(Ga2Ge3)2,spaceGroup:C2/m,id:mp-568634} |
| RD_929892933178_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS3,spaceGroup:P2_1/c,id:mp-554272} |
| RD_929897240066_000 | computation | Reference Data From Materials Project: {formula:YTa3O9,spaceGroup:Pnma,id:mp-850669} |
| RD_929902254942_000 | computation | Reference Data From Materials Project: {formula:ThMg2,spaceGroup:P6_3/mmc,id:mp-570571} |
| RD_929907959175_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3Cu3O16,spaceGroup:Cm,id:mp-775455} |
| RD_929918309379_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:R-3,id:mp-768486} |
| RD_929928896048_000 | computation | Reference Data From Materials Project: {formula:RbAuCl4,spaceGroup:C2/c,id:mp-569442} |
| RD_929965447387_000 | computation | Reference Data From Materials Project: {formula:Ca(HoS2)2,spaceGroup:I-42d,id:mp-34011} |
| RD_929974462926_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_929978044959_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(NiO3)2,spaceGroup:C2/m,id:mp-773709} |
| RD_929988348688_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P-1,id:mp-584134} |
| RD_929988404236_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_312636719696_000 and ClusterEnergyAndForces_5atom_Si__TE_312636719696_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_929993265285_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-715460} |
| RD_929994954297_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:P6_3/mmc,id:mp-69} |
| RD_929999764995_000 | computation | Reference Data From Materials Project: {formula:NaNbO2,spaceGroup:P6_3/mmc,id:mp-3744} |
| RD_930002692107_000 | computation | CPt in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_930012342954_000 | computation | Reference Data From Materials Project: {formula:MnF2,spaceGroup:P4_2/mnm,id:mp-560902} |
| RD_930017406887_000 | computation | Reference Data From Materials Project: {formula:PaH3,spaceGroup:Pm-3n,id:mp-505570} |
| RD_930033354246_000 | computation | Reference Data From Materials Project: {formula:YTa7O19,spaceGroup:P-6c2,id:mp-772036} |
| RD_930055568322_000 | computation | Reference Data From Materials Project: {formula:KTeAu,spaceGroup:P6_3/mmc,id:mp-3553} |
| RD_930068760538_000 | computation | Reference Data From Materials Project: {formula:TlZn2Tc,spaceGroup:F-43m,id:mp-631475} |
| RD_930112868374_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:R3c,id:mp-673024} |
| RD_930113019928_000 | computation | Reference Data From Materials Project: {formula:SrZn13,spaceGroup:Fm-3c,id:mp-672707} |
| RD_930145636249_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ga,spaceGroup:Fm-3m,id:mp-867805} |
| RD_930159670931_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:Cc,id:mp-868327} |
| RD_930191248999_000 | computation | Reference Data From Materials Project: {formula:SrCu2SnS4,spaceGroup:P3_221,id:mp-17322} |
| RD_930200064581_000 | computation | Reference Data From Materials Project: {formula:Li2CrSn(PO4)2,spaceGroup:P2_1/m,id:mp-761289} |
| RD_930200304292_000 | computation | Reference Data From Materials Project: {formula:PrRe2,spaceGroup:Fd-3m,id:mp-570811} |
| RD_930208556853_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3TeO12,spaceGroup:P-43n,id:mp-704630} |
| RD_930210029951_000 | computation | Reference Data From Materials Project: {formula:AsC3N3F8,spaceGroup:C2/c,id:mp-558853} |
| RD_930214151372_000 | computation | Reference Data From Materials Project: {formula:LiGaAs2O7,spaceGroup:C2,id:mp-545346} |
| RD_930216663639_000 | computation | Reference Data From Materials Project: {formula:MgSbPt,spaceGroup:F-43m,id:mp-10184} |
| RD_930220648014_000 | computation | Reference Data From Materials Project: {formula:LiCo2CuO6,spaceGroup:Cm,id:mp-767908} |