An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_730674418309_000 | computation | Reference Data From Materials Project: {formula:Na3P2H4O7,spaceGroup:P-1,id:mp-696019} |
| RD_730675167236_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570613} |
| RD_730687859070_000 | computation | Reference Data From Materials Project: {formula:LiH5S(NO2)2,spaceGroup:Pna2_1,id:mp-697611} |
| RD_730692658900_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:P6_3/mmc,id:mp-774712} |
| RD_730695509018_000 | computation | Reference Data From Materials Project: {formula:CrCo3O8,spaceGroup:P6_3mc,id:mp-868352} |
| RD_730699109542_000 | computation | Reference Data From Materials Project: {formula:Ba2TlCuO5,spaceGroup:P4/mmm,id:mp-20942} |
| RD_730702200447_000 | computation | Reference Data From Materials Project: {formula:MgH12SeO9,spaceGroup:R3,id:mp-504894} |
| RD_730708127153_000 | computation | Reference Data From Materials Project: {formula:Ba5B4(O5F)2,spaceGroup:C2/c,id:mp-557176} |
| RD_730711866589_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-762713} |
| RD_730728779951_000 | computation | Reference Data From Materials Project: {formula:Eu(POs)2,spaceGroup:I4/mmm,id:mp-20802} |
| RD_730731577278_000 | computation | Reference Data From Materials Project: {formula:ErNiSb,spaceGroup:F-43m,id:mp-21272} |
| RD_730747908975_000 | computation | Reference Data From Materials Project: {formula:NdMg3,spaceGroup:Fm-3m,id:mp-1787} |
| RD_730749180556_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia3,id:mp-555497} |
| RD_730750025407_000 | computation | Reference Data From Materials Project: {formula:La3RuO7,spaceGroup:Cmcm,id:mp-3222} |
| RD_730760667867_000 | computation | Reference Data From Materials Project: {formula:LiTaWO6,spaceGroup:P4_122,id:mp-768074} |
| RD_730761287738_000 | computation | Reference Data From Materials Project: {formula:HfSiPt,spaceGroup:Pmnb,id:mp-10456} |
| RD_730781842380_000 | computation | Reference Data From Materials Project: {formula:Yb4Mg4Fe3H22,spaceGroup:P-43m,id:mp-643071} |
| RD_730831509674_000 | computation | Reference Data From Materials Project: {formula:Li2GaRh,spaceGroup:F-43m,id:mp-2988} |
| RD_730835759895_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_730847859048_000 | computation | Reference Data From Materials Project: {formula:ScZn,spaceGroup:Pm-3m,id:mp-11566} |
| RD_730849170924_000 | computation | Reference Data From Materials Project: {formula:Ba2Sb2O7,spaceGroup:Imma,id:mp-752404} |
| RD_730852019653_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Ibmm,id:mp-556003} |
| RD_730886241098_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:Cc,id:mp-31729} |
| RD_730913768063_000 | computation | Reference Data From Materials Project: {formula:V3Fe(PO4)6,spaceGroup:R3,id:mp-773619} |
| RD_730929260222_000 | computation | Reference Data From Materials Project: {formula:Pa3Te,spaceGroup:Pm-3m,id:mp-862863} |
| RD_730964883664_000 | computation | Reference Data From Materials Project: {formula:KLu(WO4)2,spaceGroup:C2/c,id:mp-18719} |
| RD_730974033632_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn2(CuP2)2,spaceGroup:P-3m1,id:mp-569617} |
| RD_730974043893_000 | computation | Reference Data From Materials Project: {formula:Ge4Ir,spaceGroup:P3_121,id:mp-489} |
| RD_730999225827_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6/mmm,id:mp-992} |
| RD_731002239804_000 | computation | OZn 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_731016598219_000 | computation | Reference Data From Materials Project: {formula:Ba4LiMo2N7,spaceGroup:P2/c,id:mp-6011} |
| RD_731017333155_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-562607} |
| RD_731055246629_000 | computation | SZn in AFLOW crystal prototype AB_hP20_186_2a3b_2a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_731078163184_000 | computation | Reference Data From Materials Project: {formula:TbLi8O6,spaceGroup:R-3,id:mp-8425} |
| RD_731091581188_000 | computation | Reference Data From Materials Project: {formula:RbB3O5,spaceGroup:P2_12_12_1,id:mp-561055} |
| RD_731112218333_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P-1,id:mp-771870} |
| RD_731135551769_000 | computation | Reference Data From Materials Project: {formula:Ca9LaTi6Mn4O30,spaceGroup:P1,id:mp-706246} |
| RD_731180678253_000 | computation | Reference Data From Materials Project: {formula:La3S4,spaceGroup:I-43d,id:mp-567} |
| RD_731185568842_000 | computation | Reference Data From Materials Project: {formula:K3TiCl6,spaceGroup:P2_1/c,id:mp-628784} |
| RD_731201905262_000 | computation | Reference Data From Materials Project: {formula:CrRh3,spaceGroup:Pm-3m,id:mp-12585} |
| RD_731257452531_000 | computation | Reference Data From Materials Project: {formula:V3Re,spaceGroup:Fm-3m,id:mp-865385} |
| RD_731266204979_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_731271209294_000 | computation | Reference Data From Materials Project: {formula:LiMn4O8,spaceGroup:F-43m,id:mp-35530} |
| RD_731281555046_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-559740} |
| RD_731301136859_000 | computation | Reference Data From Materials Project: {formula:HBr,spaceGroup:Fmmm,id:mp-634105} |
| RD_731303491455_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_731322112947_000 | computation | Reference Data From Materials Project: {formula:LiBH4,spaceGroup:P-1,id:mp-675926} |
| RD_731327399928_000 | computation | Reference Data From Materials Project: {formula:La6P17Pd6,spaceGroup:I-43m,id:mp-504775} |
| RD_731340513994_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_731362070266_000 | computation | Reference Data From Materials Project: {formula:KB5(H2O3)4,spaceGroup:Cc2e,id:mp-706621} |
| RD_731377720995_000 | computation | Reference Data From Materials Project: {formula:Bi15PO25,spaceGroup:R3,id:mp-685353} |
| RD_731388831272_000 | computation | Reference Data From Materials Project: {formula:KSnAsO5,spaceGroup:Pc2_1n,id:mp-15107} |
| RD_731392247862_000 | computation | Reference Data From Materials Project: {formula:Zr3Ti2Ga3,spaceGroup:P6_3/mcm,id:mp-30676} |
| RD_731423997615_000 | computation | Reference Data From Materials Project: {formula:V3CuO8,spaceGroup:P2_13,id:mp-775644} |
| RD_731436385430_000 | computation | Reference Data From Materials Project: {formula:KMg3AlSi3(O5F)2,spaceGroup:P2_1,id:mp-684841} |
| RD_731453577095_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-555858} |
| RD_731454196536_000 | computation | Reference Data From Materials Project: {formula:Mn5(NiBi2)2,spaceGroup:F-43m,id:mp-510113} |
| RD_731468330618_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pnma,id:mp-25001} |
| RD_731485232031_000 | computation | Reference Data From Materials Project: {formula:Ba2Si2CuO7,spaceGroup:P-42_1m,id:mp-11613} |
| RD_731502796108_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-769504} |
| RD_731505738658_000 | computation | Reference Data From Materials Project: {formula:ReOF4,spaceGroup:C2/c,id:mp-622116} |
| RD_731523615870_000 | computation | Reference Data From Materials Project: {formula:RbTl(SO4)2,spaceGroup:R32,id:mp-556120} |
| RD_731524184176_000 | computation | Reference Data From Materials Project: {formula:LuInNi2,spaceGroup:Fm-3m,id:mp-865945} |
| RD_731525662866_000 | computation | Reference Data From Materials Project: {formula:NaMnBi,spaceGroup:P4/nmm,id:mp-22973} |
| RD_731526132103_000 | computation | Reference Data From Materials Project: {formula:Rb5Ti6AgSe27,spaceGroup:P31c,id:mp-16001} |
| RD_731528609163_000 | computation | Reference Data From Materials Project: {formula:Er2GeO5,spaceGroup:P2_1/c,id:mp-773910} |
| RD_731558866477_000 | computation | Reference Data From Materials Project: {formula:Ba2Sb4P2O17,spaceGroup:Pmcn,id:mp-554481} |
| RD_731566439379_000 | computation | Reference Data From Materials Project: {formula:CaNb2Ga2(CuO4)3,spaceGroup:Pn3,id:mp-686705} |
| RD_731576373702_000 | computation | Reference Data From Materials Project: {formula:Tl(MoSe)3,spaceGroup:P6_3/m,id:mp-3411} |
| RD_731578054170_000 | computation | Reference Data From Materials Project: {formula:Y(SiNi)2,spaceGroup:I4/mmm,id:mp-5176} |
| RD_731585246009_000 | computation | Reference Data From Materials Project: {formula:Li2Mg11(WO4)12,spaceGroup:Pm,id:mp-853222} |
| RD_731593180419_000 | computation | Reference Data From Materials Project: {formula:YMgCu,spaceGroup:P-62m,id:mp-13171} |
| RD_731595595010_000 | computation | Reference Data From Materials Project: {formula:BaNiO3,spaceGroup:P6_3mc,id:mp-19241} |
| RD_731619855286_000 | computation | Reference Data From Materials Project: {formula:TlVO3,spaceGroup:Pcmb,id:mp-25153} |
| RD_731633337898_000 | computation | Reference Data From Materials Project: {formula:PaAlTc2,spaceGroup:Fm-3m,id:mp-865148} |
| RD_731658804666_000 | computation | Reference Data From Materials Project: {formula:CaB4O7,spaceGroup:P2_1/c,id:mp-556214} |
| RD_731682895453_000 | computation | Reference Data From Materials Project: {formula:La4B4Br5,spaceGroup:C2/m,id:mp-510357} |
| RD_731688191893_000 | computation | Reference Data From Materials Project: {formula:Fe4H14O13,spaceGroup:P-1,id:mp-626827} |
| RD_731720114488_000 | computation | BrNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_731721296794_000 | computation | Reference Data From Materials Project: {formula:Pr4Ge3,spaceGroup:I-43d,id:mp-570606} |
| RD_731722695841_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni3(TeO8)2,spaceGroup:Cm,id:mp-773382} |
| RD_731727614671_000 | computation | Reference Data From Materials Project: {formula:MgH8C2S2(NO2)2,spaceGroup:P2_1/c,id:mp-556025} |
| RD_731742063908_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:P6/mmm,id:mp-570998} |
| RD_731746714015_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:P6_3/mmc,id:mp-639727} |
| RD_731762762600_000 | computation | Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340} |
| RD_731771594767_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_731784358860_000 | computation | NiZr 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_731800013865_000 | computation | Reference Data From Materials Project: {formula:Cr2CoO4,spaceGroup:Fd-3m,id:mp-24868} |
| RD_731803608459_000 | computation | Reference Data From Materials Project: {formula:SrH2(SeO3)2,spaceGroup:P-1,id:mp-753175} |
| RD_731816630413_000 | computation | Reference Data From Materials Project: {formula:Na2InNiF7,spaceGroup:Pmcn,id:mp-557278} |
| RD_731834708918_000 | computation | Reference Data From Materials Project: {formula:Ba9Fe4S15,spaceGroup:Pmcn,id:mp-555262} |
| RD_731857843794_000 | computation | Reference Data From Materials Project: {formula:YMgCu4,spaceGroup:F-43m,id:mp-13172} |
| RD_731859369708_000 | computation | Reference Data From Materials Project: {formula:Na6FeO4,spaceGroup:P4_2/nmc,id:mp-780755} |
| RD_731888511893_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_731891875376_000 | computation | Reference Data From Materials Project: {formula:CeZnGe,spaceGroup:P6_3/mmc,id:mp-19927} |
| RD_731894900825_000 | computation | Reference Data From Materials Project: {formula:RuF3,spaceGroup:R-3c,id:mp-7570} |
| RD_731911640804_000 | computation | Reference Data From Materials Project: {formula:PdSO4,spaceGroup:C2/c,id:mp-28952} |
| RD_731925109322_000 | computation | Reference Data From Materials Project: {formula:Si(NiO2)2,spaceGroup:Fd-3m,id:mp-18766} |
| RD_731964451174_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-772218} |
| RD_731973389659_000 | computation | Reference Data From Materials Project: {formula:Sc57Rh13,spaceGroup:Pm3,id:mp-30863} |
| RD_731986188086_000 | computation | Reference Data From Materials Project: {formula:Cd5P3ClO12,spaceGroup:P6_3/m,id:mp-23643} |
| RD_731988037654_000 | computation | Reference Data From Materials Project: {formula:MgPbF6,spaceGroup:R-3,id:mp-19734} |
| RD_731999903921_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:C2/m,id:mp-781048} |
| RD_732000472885_000 | computation | Reference Data From Materials Project: {formula:NdPt2,spaceGroup:Fd-3m,id:mp-2720} |
| RD_732014474439_000 | computation | Reference Data From Materials Project: {formula:CBr3F,spaceGroup:Pbnm,id:mp-28765} |
| RD_732036709940_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3m1,id:mp-764717} |
| RD_732081900788_000 | computation | Reference Data From Materials Project: {formula:Co5Se4(ClO6)2,spaceGroup:P-1,id:mp-645708} |
| RD_732111031409_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_15_cef_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_732129215216_000 | computation | Reference Data From Materials Project: {formula:Tl3Co3O8,spaceGroup:P2_1,id:mp-772383} |
| RD_732151932483_000 | computation | Reference Data From Materials Project: {formula:SmInPt,spaceGroup:P-62m,id:mp-646733} |
| RD_732154820020_000 | computation | Reference Data From Materials Project: {formula:Mn4Si3AsHO13,spaceGroup:P2_1/c,id:mp-744991} |
| RD_732194950288_000 | computation | Reference Data From Materials Project: {formula:RbNa11(WN3)4,spaceGroup:Pcab,id:mp-569098} |
| RD_732212056647_000 | computation | Reference Data From Materials Project: {formula:InH10C3O11,spaceGroup:P2_1/c,id:mp-849776} |
| RD_732243631434_000 | computation | Reference Data From Materials Project: {formula:Nd10US16,spaceGroup:P-4,id:mp-685926} |
| RD_732276880167_000 | computation | Reference Data From Materials Project: {formula:ScP3(HO2)6,spaceGroup:R3c,id:mp-696457} |
| RD_732278316271_000 | computation | Reference Data From Materials Project: {formula:Tl4Cu4(P2O7)3,spaceGroup:Pcaa,id:mp-557258} |
| RD_732287524945_000 | computation | Reference Data From Materials Project: {formula:EuCaIn2,spaceGroup:Fm-3m,id:mp-865553} |
| RD_732312227835_000 | computation | FeN in AFLOW crystal prototype A3B_oC16_20_ac_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_732336314226_000 | computation | Reference Data From Materials Project: {formula:U6Fe,spaceGroup:I4/mcm,id:mp-21108} |
| RD_732370513350_000 | computation | Reference Data From Materials Project: {formula:FeP6(WO8)3,spaceGroup:R3,id:mp-850225} |
| RD_732378708646_000 | computation | Reference Data From Materials Project: {formula:Fe3H10S2NO14,spaceGroup:R3m,id:mp-40778} |
| RD_732378765382_000 | computation | Reference Data From Materials Project: {formula:LiTaO3,spaceGroup:R3c,id:mp-3666} |
| RD_732411118401_000 | computation | Reference Data From Materials Project: {formula:Ce4Y2O11,spaceGroup:P-4m2,id:mp-760491} |
| RD_732426496209_000 | computation | Reference Data From Materials Project: {formula:PmBiAu2,spaceGroup:Fm-3m,id:mp-862879} |
| RD_732437257916_000 | computation | Reference Data From Materials Project: {formula:Gd3CuGeSe7,spaceGroup:P6_3,id:mp-568189} |
| RD_732439367389_000 | computation | Reference Data From Materials Project: {formula:RbTiAsO5,spaceGroup:Pc2_1n,id:mp-6394} |
| RD_732440672153_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Pm-3m,id:mp-1481} |
| RD_732452138459_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:R-3,id:mp-756818} |
| RD_732454326584_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-31979} |
| RD_732459904452_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-779071} |
| RD_732484340121_000 | computation | Reference Data From Materials Project: {formula:InTeI,spaceGroup:P2_1/c,id:mp-29234} |
| RD_732493306427_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Pm-3m,id:mp-639774} |
| RD_732493733970_000 | computation | Reference Data From Materials Project: {formula:TiTe2,spaceGroup:P-3m1,id:mp-1907} |
| RD_732502192532_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763255} |
| RD_732515506809_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P6_3/mmc,id:mp-569544} |
| RD_732529400611_000 | computation | Reference Data From Materials Project: {formula:YbSn2Pd,spaceGroup:Cmcm,id:mp-16641} |
| RD_732538963288_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_732586042298_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3NiO8,spaceGroup:P6_3mc,id:mp-773779} |
| RD_732593274030_000 | computation | Reference Data From Materials Project: {formula:Ba4Li6Ti19O44,spaceGroup:P1,id:mp-767511} |
| RD_732597376404_000 | computation | Reference Data From Materials Project: {formula:Ba2CrO4,spaceGroup:Pmnb,id:mp-19703} |
| RD_732613679640_000 | computation | Reference Data From Materials Project: {formula:Li22Si5,spaceGroup:F-43m,id:mp-542598} |
| RD_732638099824_000 | computation | Reference Data From Materials Project: {formula:BeFeRh2,spaceGroup:Fm-3m,id:mp-867840} |
| RD_732646562052_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3Cr3O16,spaceGroup:Cm,id:mp-761411} |
| RD_732649033900_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-771375} |
| RD_732687197217_000 | computation | Reference Data From Materials Project: {formula:KHgAs,spaceGroup:P6_3/mmc,id:mp-7420} |
| RD_732688528777_000 | computation | Reference Data From Materials Project: {formula:Sc2InC,spaceGroup:P6_3/mmc,id:mp-20175} |
| RD_732695423124_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1/c,id:mp-556269} |
| RD_732702541949_000 | computation | Reference Data From Materials Project: {formula:Li5MnOF5,spaceGroup:P3m1,id:mp-764320} |
| RD_732724430557_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1,id:mp-765126} |
| RD_732736053047_000 | computation | Reference Data From Materials Project: {formula:CeSnPt,spaceGroup:P-62m,id:mp-22763} |
| RD_732742766642_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-762530} |
| RD_732776004655_000 | computation | Reference Data From Materials Project: {formula:YbIn2,spaceGroup:P6_3/mmc,id:mp-568058} |
| RD_732799229229_000 | computation | Reference Data From Materials Project: {formula:LiFe(GeO3)2,spaceGroup:P2_1/c,id:mp-645305} |
| RD_732815789404_000 | computation | Reference Data From Materials Project: {formula:GdSnAu,spaceGroup:P6_3mc,id:mp-20434} |
| RD_732822036277_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_732843687853_000 | computation | Reference Data From Materials Project: {formula:GdFe3(BO3)4,spaceGroup:P3_121,id:mp-585750} |
| RD_732854348429_000 | computation | Reference Data From Materials Project: {formula:YPd3,spaceGroup:Pm-3m,id:mp-559} |
| RD_732873528579_000 | computation | Reference Data From Materials Project: {formula:ScS,spaceGroup:Fm-3m,id:mp-1476} |
| RD_732898861738_000 | computation | Reference Data From Materials Project: {formula:Sr20P12Br(O16F)3,spaceGroup:P3,id:mp-729560} |
| RD_732899502495_000 | computation | Reference Data From Materials Project: {formula:BiMoRh,spaceGroup:F-43m,id:mp-631482} |
| RD_732901098476_000 | computation | Reference Data From Materials Project: {formula:YAgPb,spaceGroup:P-62m,id:mp-21505} |
| RD_732905430606_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_732913150574_000 | computation | Reference Data From Materials Project: {formula:HoS,spaceGroup:Fm-3m,id:mp-1240} |
| RD_732913389121_000 | computation | Reference Data From Materials Project: {formula:Sr(PRu)2,spaceGroup:I4/mmm,id:mp-3804} |
| RD_732913620346_000 | computation | Reference Data From Materials Project: {formula:Ba7SiB3NO13,spaceGroup:P6_3,id:mp-695708} |
| RD_732928350978_000 | computation | Reference Data From Materials Project: {formula:Ta4FeP,spaceGroup:P4/mcc,id:mp-22444} |
| RD_732937488647_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:Cmcm,id:mp-23891} |
| RD_732938785962_000 | computation | Reference Data From Materials Project: {formula:EuCuP,spaceGroup:P6_3/mmc,id:mp-21373} |
| RD_732947401471_000 | computation | OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_732948451055_000 | computation | Reference Data From Materials Project: {formula:Ni(Pt3O4)4,spaceGroup:Fm3,id:mp-765360} |
| RD_732965305818_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P-1,id:mp-763064} |
| RD_733000637981_000 | computation | Reference Data From Materials Project: {formula:PuP3,spaceGroup:P6_3/mmc,id:mp-861511} |
| RD_733003334450_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_733010229017_000 | computation | Reference Data From Materials Project: {formula:K2NdP2S7,spaceGroup:P2_1/c,id:mp-16690} |
| RD_733010653443_000 | computation | Reference Data From Materials Project: {formula:Sn3BF9,spaceGroup:P2_1/c,id:mp-27431} |
| RD_733037361007_000 | computation | Reference Data From Materials Project: {formula:MnIr,spaceGroup:P4/mmm,id:mp-2728} |
| RD_733039565956_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P2_1/c,id:mp-762304} |
| RD_733046885007_000 | computation | Reference Data From Materials Project: {formula:LuTaOs2,spaceGroup:Fm-3m,id:mp-866127} |
| RD_733051715778_000 | computation | Reference Data From Materials Project: {formula:V2CoO4,spaceGroup:Fd-3m,id:mp-765825} |
| RD_733070482370_000 | computation | Reference Data From Materials Project: {formula:Na2Si3O7,spaceGroup:C2/c,id:mp-15113} |
| RD_733087599508_000 | computation | Reference Data From Materials Project: {formula:K2BaNi(NO2)6,spaceGroup:Cm,id:mp-699399} |
| RD_733097112215_000 | computation | Reference Data From Materials Project: {formula:MnNbGe,spaceGroup:P-62m,id:mp-9951} |
| RD_733098354052_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:I4_1/amd,id:mp-78} |
| RD_733104424328_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PO6)2,spaceGroup:P4_2mc,id:mp-696125} |
| RD_733106757166_000 | computation | Reference Data From Materials Project: {formula:TiFeH2,spaceGroup:Cmmm,id:mp-643945} |
| RD_733126332541_000 | computation | Reference Data From Materials Project: {formula:LiVBO3,spaceGroup:P-6,id:mp-769817} |
| RD_733132284073_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_2,id:mp-777052} |
| RD_733181451648_000 | computation | Reference Data From Materials Project: {formula:Cd2As3Br,spaceGroup:C2/c,id:mp-28900} |
| RD_733205477765_000 | computation | Reference Data From Materials Project: {formula:Na2Sm2Ti3O10,spaceGroup:I4/mmm,id:mp-15155} |
| RD_733213825521_000 | computation | Reference Data From Materials Project: {formula:Li2VH2OF5,spaceGroup:C2/c,id:mp-770536} |
| RD_733233380090_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_733235371539_000 | computation | Reference Data From Materials Project: {formula:La2Ga4O9,spaceGroup:Pbam,id:mp-771697} |
| RD_733241251453_000 | computation | Reference Data From Materials Project: {formula:Li3Ge,spaceGroup:Fm-3m,id:mp-867342} |
| RD_733241959372_000 | computation | Reference Data From Materials Project: {formula:BaNiS2,spaceGroup:P4/nmm,id:mp-7486} |
| RD_733263374739_000 | computation | Reference Data From Materials Project: {formula:Cs6K7,spaceGroup:P6_3/mmc,id:mp-569866} |
| RD_733312233072_000 | computation | Reference Data From Materials Project: {formula:Ba2CaReO6,spaceGroup:Fm-3m,id:mp-6635} |
| RD_733313203076_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-770236} |
| RD_733336939004_000 | computation | Reference Data From Materials Project: {formula:Li2V6O13,spaceGroup:C2/m,id:mp-567438} |
| RD_733355369276_000 | computation | Reference Data From Materials Project: {formula:LaCl3,spaceGroup:P6_3/m,id:mp-22896} |
| RD_733359386544_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P6_3mc,id:mp-12779} |
| RD_733362215464_000 | computation | Reference Data From Materials Project: {formula:ErSnAu,spaceGroup:F-43m,id:mp-5640} |
| RD_733380973426_000 | computation | Reference Data From Materials Project: {formula:Hf(SiNi)2,spaceGroup:I4/mmm,id:mp-571147} |
| RD_733432093088_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-764744} |
| RD_733434934044_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_698014544181_000 and ClusterEnergyAndForces_3atom_Si__TE_698014544181_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_733449984031_000 | computation | Reference Data From Materials Project: {formula:Ba2Nb6Te2O21,spaceGroup:C2/m,id:mp-16998} |
| RD_733455557012_000 | computation | Reference Data From Materials Project: {formula:V3(HO2)4,spaceGroup:Cm,id:mp-625930} |
| RD_733458827289_000 | computation | Reference Data From Materials Project: {formula:RbLiVPO5,spaceGroup:P2_12_12_1,id:mp-763827} |
| RD_733459491293_000 | computation | Reference Data From Materials Project: {formula:RhPb2F7,spaceGroup:P2_1/c,id:mp-14276} |
| RD_733460974172_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_733463633766_000 | computation | Reference Data From Materials Project: {formula:Ca8La2Ti5Cr5O30,spaceGroup:P-1,id:mp-744075} |
| RD_733465103605_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-567703} |
| RD_733465912730_000 | computation | Reference Data From Materials Project: {formula:SiPH18C6INCl,spaceGroup:I2cb,id:mp-738707} |
| RD_733468583181_000 | computation | Reference Data From Materials Project: {formula:Mg2Ge,spaceGroup:Fm-3m,id:mp-408} |
| RD_733482917647_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765137} |
| RD_733495358648_000 | computation | Reference Data From Materials Project: {formula:Eu(AlSi)2,spaceGroup:P-3m1,id:mp-20595} |
| RD_733508501436_000 | computation | Reference Data From Materials Project: {formula:YbAu,spaceGroup:Pm-3m,id:mp-2818} |
| RD_733510566592_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1/c,id:mp-762920} |
| RD_733540134223_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-31657} |
| RD_733569083152_000 | computation | Reference Data From Materials Project: {formula:Na6CoS4,spaceGroup:P6_3mc,id:mp-5481} |
| RD_733572526609_000 | computation | Reference Data From Materials Project: {formula:Mg5Hg3,spaceGroup:P6_3/mcm,id:mp-11465} |
| RD_733575708854_000 | computation | Reference Data From Materials Project: {formula:NbBi7O13,spaceGroup:P1,id:mp-676325} |
| RD_733588976372_000 | computation | Reference Data From Materials Project: {formula:NiTeO4,spaceGroup:P2/m,id:mp-774160} |
| RD_733589686642_000 | computation | Reference Data From Materials Project: {formula:LaIn3,spaceGroup:Pm-3m,id:mp-20729} |
| RD_733604566166_000 | computation | Reference Data From Materials Project: {formula:U4Tc7Ge6,spaceGroup:Im-3m,id:mp-541504} |
| RD_733609916902_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:P-3m1,id:mp-7949} |
| RD_733610833454_000 | computation | Reference Data From Materials Project: {formula:ZrTi2O,spaceGroup:P6/mmm,id:mp-27296} |
| RD_733631425802_000 | computation | Reference Data From Materials Project: {formula:Cu(SbO3)2,spaceGroup:Pnnm,id:mp-554658} |
| RD_733635048671_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:R3m,id:mp-625051} |
| RD_733637468396_000 | computation | Reference Data From Materials Project: {formula:V2CrFe,spaceGroup:Fm-3m,id:mp-865490} |
| RD_733651023157_000 | computation | Reference Data From Materials Project: {formula:K6Cr2O9,spaceGroup:Cm,id:mp-850105} |
| RD_733675223313_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(SiO4)2,spaceGroup:Pnma,id:mp-762827} |
| RD_733680025918_000 | computation | Reference Data From Materials Project: {formula:LiTi3Nb(CuO4)3,spaceGroup:P1,id:mp-849772} |
| RD_733680833007_000 | computation | Reference Data From Materials Project: {formula:Mg2Mn3O8,spaceGroup:Cmce,id:mp-770173} |
| RD_733757442980_000 | computation | Reference Data From Materials Project: {formula:Li4B4Sb2SO16,spaceGroup:Fddd,id:mp-768968} |
| RD_733769781961_000 | computation | Reference Data From Materials Project: {formula:ZnH12(IN2)2,spaceGroup:Pnma,id:mp-707471} |
| RD_733794338571_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:P6_3/mmc,id:mp-13138} |
| RD_733803545602_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P3,id:mp-762921} |
| RD_733820873652_000 | computation | Reference Data From Materials Project: {formula:ErMoClO4,spaceGroup:C2/m,id:mp-565714} |
| RD_733831615953_000 | computation | Reference Data From Materials Project: {formula:ErMg3,spaceGroup:Fm-3m,id:mp-862681} |
| RD_733833786280_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:R-3m,id:mp-542177} |
| RD_733848166853_000 | computation | Reference Data From Materials Project: {formula:Te3Pt2,spaceGroup:C2/m,id:mp-570562} |
| RD_733850082089_000 | computation | Reference Data From Materials Project: {formula:NbRh3,spaceGroup:Pm-3m,id:mp-2449} |
| RD_733890128054_000 | computation | Reference Data From Materials Project: {formula:RbHgF3,spaceGroup:Pm-3m,id:mp-7482} |
| RD_733900276567_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pna2_1,id:mp-766350} |
| RD_733903221995_000 | computation | Reference Data From Materials Project: {formula:V6AgO15,spaceGroup:P-1,id:mp-761359} |
| RD_733917673538_000 | computation | Reference Data From Materials Project: {formula:La2InCu2,spaceGroup:P4/mbm,id:mp-574369} |
| RD_733966962292_000 | computation | Reference Data From Materials Project: {formula:SiCuO3,spaceGroup:Pmcm,id:mp-16053} |
| RD_733968726037_000 | computation | Reference Data From Materials Project: {formula:AcBr3,spaceGroup:P6_3/m,id:mp-27972} |
| RD_733998254471_000 | computation | Reference Data From Materials Project: {formula:Yb(CeS2)2,spaceGroup:I-42d,id:mp-676762} |
| RD_734010491207_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:P6_3/mmc,id:mp-144} |
| RD_734024558994_000 | computation | Reference Data From Materials Project: {formula:YRu2,spaceGroup:P6_3/mmc,id:mp-568186} |
| RD_734058896087_000 | computation | Reference Data From Materials Project: {formula:MgH12S2O9,spaceGroup:Pbnm,id:mp-504802} |
| RD_734107836446_000 | computation | Reference Data From Materials Project: {formula:DyBe13,spaceGroup:Fm-3c,id:mp-31189} |
| RD_734114778588_000 | computation | Reference Data From Materials Project: {formula:CuP2H8CN2O5,spaceGroup:C2/c,id:mp-24145} |
| RD_734121279138_000 | computation | Reference Data From Materials Project: {formula:TmAs,spaceGroup:Fm-3m,id:mp-1101} |
| RD_734123113540_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni(NO2)6,spaceGroup:Fm-3m,id:mp-25098} |
| RD_734129623206_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_734160467670_000 | computation | Reference Data From Materials Project: {formula:Tl4Hg3Sb2(As2S5)4,spaceGroup:C2ce,id:mp-553948} |
| RD_734161560919_000 | computation | Reference Data From Materials Project: {formula:Nd2Mo(SeO5)2,spaceGroup:P-1,id:mp-566266} |
| RD_734190786597_000 | computation | Reference Data From Materials Project: {formula:CsAl(H2N)4,spaceGroup:P4/n,id:mp-634446} |
| RD_734209763543_000 | computation | Reference Data From Materials Project: {formula:LaHBr2,spaceGroup:P6_3/mmc,id:mp-696944} |
| RD_734223874431_000 | computation | Reference Data From Materials Project: {formula:LiMn7O7F,spaceGroup:P3m1,id:mp-764671} |
| RD_734229638488_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:Fm-3m,id:mp-614456} |
| RD_734229780918_000 | computation | Reference Data From Materials Project: {formula:ZrSb,spaceGroup:P2_13,id:mp-569671} |
| RD_734238775072_000 | computation | Reference Data From Materials Project: {formula:ZnCoTeBr2O3,spaceGroup:Pnaa,id:mp-645541} |
| RD_734239698636_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti11O26,spaceGroup:C2/m,id:mp-774530} |
| RD_734243215581_000 | computation | Reference Data From Materials Project: {formula:LaBi,spaceGroup:Fm-3m,id:mp-22926} |
| RD_734246511795_000 | computation | Reference Data From Materials Project: {formula:PmH3,spaceGroup:Fm-3m,id:mp-862910} |
| RD_734263070551_000 | computation | Reference Data From Materials Project: {formula:Yb2CdS4,spaceGroup:Fd-3m,id:mp-2959} |
| RD_734282437237_000 | computation | Reference Data From Materials Project: {formula:ZrIr3,spaceGroup:Pm-3m,id:mp-1438} |
| RD_734286877047_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Pm-3m,id:mp-5893} |
| RD_734290093085_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H4O11,spaceGroup:P2_12_12_1,id:mp-758536} |
| RD_734300185563_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(IN2)2,spaceGroup:P2_1/c,id:mp-570105} |
| RD_734324733164_000 | computation | Reference Data From Materials Project: {formula:Ho4InRh,spaceGroup:F-43m,id:mp-570015} |
| RD_734326117508_000 | computation | Reference Data From Materials Project: {formula:AlH18(NO6)3,spaceGroup:P2_1/c,id:mp-707784} |
| RD_734330255007_000 | computation | Reference Data From Materials Project: {formula:TmMgIn,spaceGroup:P-62m,id:mp-20979} |
| RD_734351799093_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CrO8,spaceGroup:R-3m,id:mp-770321} |
| RD_734353637387_000 | computation | Reference Data From Materials Project: {formula:K3P2H7O10,spaceGroup:P2_1/c,id:mp-696225} |
| RD_734372768731_000 | computation | Reference Data From Materials Project: {formula:Ba(ZnAs)2,spaceGroup:Pmnb,id:mp-7427} |
| RD_734375632473_000 | computation | Reference Data From Materials Project: {formula:Sr(NiGe)2,spaceGroup:I4/mmm,id:mp-3207} |
| RD_734399567523_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Cr(Fe2O9)2,spaceGroup:Pbam,id:mp-769457} |
| RD_734431689881_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd-3m,id:mp-566231} |
| RD_734437223267_000 | computation | Reference Data From Materials Project: {formula:Tb3Ni13B2,spaceGroup:P6/mmm,id:mp-541883} |
| RD_734438812835_000 | computation | Reference Data From Materials Project: {formula:TiCr2Ni3(PO4)6,spaceGroup:R3,id:mp-776057} |
| RD_734524701388_000 | computation | Reference Data From Materials Project: {formula:H2SO4,spaceGroup:P2_1/c,id:mp-24172} |
| RD_734544497385_000 | computation | Reference Data From Materials Project: {formula:CsTiMnOF5,spaceGroup:Imcm,id:mp-705451} |
| RD_734577696279_000 | computation | Reference Data From Materials Project: {formula:Li4Fe9CoO20,spaceGroup:P2/m,id:mp-766634} |
| RD_734583113536_000 | computation | Reference Data From Materials Project: {formula:Li13Mn2O12,spaceGroup:P1,id:mp-763694} |
| RD_734596337522_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1,id:mp-849684} |
| RD_734600529963_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3B(HO3)4,spaceGroup:P-43n,id:mp-694981} |
| RD_734638894987_000 | computation | Reference Data From Materials Project: {formula:RbScBP2HO9,spaceGroup:P-1,id:mp-23809} |
| RD_734648553507_000 | computation | Reference Data From Materials Project: {formula:Na3ScF6,spaceGroup:P2_1/c,id:mp-4185} |
| RD_734664426815_000 | computation | Reference Data From Materials Project: {formula:Zr(CoGe)6,spaceGroup:P6/mmm,id:mp-10359} |
| RD_734665229185_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_734669647587_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765218} |
| RD_734695756364_000 | computation | Reference Data From Materials Project: {formula:Th3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30516} |
| RD_734717764967_000 | computation | Reference Data From Materials Project: {formula:CaIn4Pd,spaceGroup:Ccmm,id:mp-20108} |
| RD_734728394126_000 | computation | Reference Data From Materials Project: {formula:Rb2Pd(IBr2)2,spaceGroup:I4/mmm,id:mp-567948} |
| RD_734728827465_000 | computation | Reference Data From Materials Project: {formula:CaCu3(SnO3)4,spaceGroup:Im3,id:mp-18190} |
| RD_734755579486_000 | computation | Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:I4_1/amd,id:mp-755781} |
| RD_734760387476_000 | computation | Reference Data From Materials Project: {formula:EuCu,spaceGroup:Pm-3m,id:mp-639675} |
| RD_734761379167_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P-1,id:mp-780645} |
| RD_734775104073_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_734799984306_000 | computation | Reference Data From Materials Project: {formula:ZrTe5,spaceGroup:Cmcm,id:mp-605} |
| RD_734802188693_000 | computation | Reference Data From Materials Project: {formula:CaFeSbAs2O7,spaceGroup:I4_1/a,id:mp-566256} |
| RD_734802208108_000 | computation | Reference Data From Materials Project: {formula:K3AgO2,spaceGroup:P2_12_12_1,id:mp-572510} |
| RD_734824521357_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_734838795803_000 | computation | Reference Data From Materials Project: {formula:LiRuO2,spaceGroup:Pmnn,id:mp-28254} |
| RD_734841285428_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO4,spaceGroup:P2_1/m,id:mp-560498} |
| RD_734862177085_000 | computation | Reference Data From Materials Project: {formula:BaGa2,spaceGroup:P6/mmm,id:mp-1219} |
| RD_734866935404_000 | computation | Reference Data From Materials Project: {formula:LiV3(TeO6)2,spaceGroup:P-1,id:mp-565939} |
| RD_734872175832_000 | computation | Reference Data From Materials Project: {formula:TiSiTc2,spaceGroup:Fm-3m,id:mp-865669} |
| RD_734892805310_000 | computation | Reference Data From Materials Project: {formula:Ti2Co12P7,spaceGroup:P-6,id:mp-867373} |
| RD_734925560737_000 | computation | Reference Data From Materials Project: {formula:ScBr2,spaceGroup:P4_2/mnm,id:mp-862565} |
| RD_734938305674_000 | computation | Reference Data From Materials Project: {formula:Ba2LaAg5S6,spaceGroup:C2/m,id:mp-553874} |
| RD_734973312375_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:Ia3,id:mp-752450} |
| RD_734989912046_000 | computation | Reference Data From Materials Project: {formula:Pr2ZnIr,spaceGroup:Fm-3m,id:mp-861508} |
| RD_735007862079_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd5,spaceGroup:P6_3cm,id:mp-569451} |
| RD_735013834572_000 | computation | Reference Data From Materials Project: {formula:KOsF6,spaceGroup:R-3,id:mp-7984} |
| RD_735022034095_000 | computation | Reference Data From Materials Project: {formula:Te2Mo,spaceGroup:P2_1/m,id:mp-7459} |
| RD_735029201277_000 | computation | Reference Data From Materials Project: {formula:Tb5Ge3,spaceGroup:P6_3/mcm,id:mp-2610} |
| RD_735030332923_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-769710} |
| RD_735072488568_000 | computation | Reference Data From Materials Project: {formula:SbIr,spaceGroup:P6_3/mmc,id:mp-10125} |
| RD_735073162561_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P-1,id:mp-770763} |
| RD_735081687329_000 | computation | Reference Data From Materials Project: {formula:Li2Si2NiO6,spaceGroup:Fdd2,id:mp-765434} |
| RD_735093595366_000 | computation | Reference Data From Materials Project: {formula:K2Re3CS5N,spaceGroup:Pncm,id:mp-39938} |
| RD_735106007906_000 | computation | Reference Data From Materials Project: {formula:NdZn11,spaceGroup:I4_1/amd,id:mp-30802} |
| RD_735132489658_000 | computation | Reference Data From Materials Project: {formula:FeCl2,spaceGroup:P-3m1,id:mp-571096} |
| RD_735176778755_000 | computation | Reference Data From Materials Project: {formula:LiFe2F9,spaceGroup:P-1,id:mp-776050} |
| RD_735177486321_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_735203184098_000 | computation | Reference Data From Materials Project: {formula:KCa9Co(PO4)7,spaceGroup:R3c,id:mp-699567} |
| RD_735206558444_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_735208798939_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3F10,spaceGroup:Pcab,id:mp-762923} |
| RD_735229722044_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_735234924739_000 | computation | Reference Data From Materials Project: {formula:Yb2BaCoO5,spaceGroup:Pmcn,id:mp-541597} |
| RD_735243331986_000 | computation | Reference Data From Materials Project: {formula:LiCr3P4O15,spaceGroup:Pc,id:mp-775294} |
| RD_735261303125_000 | computation | Reference Data From Materials Project: {formula:H15RhBr3N5,spaceGroup:Pnma,id:mp-706632} |
| RD_735272416238_000 | computation | Reference Data From Materials Project: {formula:NbBr5,spaceGroup:Pbnm,id:mp-28601} |
| RD_735272764206_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:P2_12_12_1,id:mp-763483} |
| RD_735290742648_000 | computation | Reference Data From Materials Project: {formula:Sr2CuWO6,spaceGroup:I4/m,id:mp-510294} |
| RD_735290794037_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pd, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-2) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_735300879584_000 | computation | Reference Data From Materials Project: {formula:IF3,spaceGroup:Pcmn,id:mp-29848} |
| RD_735318476205_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Cc,id:mp-762893} |
| RD_735362494890_000 | computation | Reference Data From Materials Project: {formula:MnAsO4,spaceGroup:P2_1/c,id:mp-566706} |
| RD_735367916875_000 | computation | Reference Data From Materials Project: {formula:CaAl12O19,spaceGroup:P6_3/mmc,id:mp-28234} |
| RD_735369225313_000 | computation | Reference Data From Materials Project: {formula:Fe3CuNi2(PO4)6,spaceGroup:R3,id:mp-767442} |
| RD_735377767964_000 | computation | Reference Data From Materials Project: {formula:Pr6Si4Ni7,spaceGroup:Pbcm,id:mp-650277} |
| RD_735395798917_000 | computation | Reference Data From Materials Project: {formula:K3P5RuSe10,spaceGroup:P2_1/m,id:mp-568011} |
| RD_735398312085_000 | computation | Reference Data From Materials Project: {formula:Tb(FeB)2,spaceGroup:I4/mmm,id:mp-12075} |
| RD_735414898200_000 | computation | Reference Data From Materials Project: {formula:ReSbH4O7,spaceGroup:Pbca,id:mp-695995} |
| RD_735419422313_000 | computation | Reference Data From Materials Project: {formula:CsMo3Br3Cl4,spaceGroup:P31c,id:mp-581922} |
| RD_735424338523_000 | computation | Sr in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_735427455245_000 | computation | Reference Data From Materials Project: {formula:Sn(PS3)2,spaceGroup:R3,id:mp-36381} |
| RD_735432532806_000 | computation | Reference Data From Materials Project: {formula:Li2YPCO7,spaceGroup:P2_1/m,id:mp-768220} |
| RD_735432708632_000 | computation | Reference Data From Materials Project: {formula:PmAg2Pb,spaceGroup:Fm-3m,id:mp-862876} |
| RD_735432732267_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:R3,id:mp-778983} |
| RD_735449523197_000 | computation | Reference Data From Materials Project: {formula:K3B12H12I,spaceGroup:R-3m,id:mp-24240} |
| RD_735466692175_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_735477428794_000 | computation | Reference Data From Materials Project: {formula:GaCuO2,spaceGroup:R-3m,id:mp-4280} |
| RD_735479182348_000 | computation | Reference Data From Materials Project: {formula:CaTa2Bi2O9,spaceGroup:Cmc2_1,id:mp-556697} |
| RD_735482196505_000 | computation | Reference Data From Materials Project: {formula:Eu2Si3Pd,spaceGroup:P6/mmm,id:mp-22765} |
| RD_735495978049_000 | computation | BN in AFLOW crystal prototype A13B2_hR15_166_a2h_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_735508767543_000 | computation | Reference Data From Materials Project: {formula:Co2SnO4,spaceGroup:Imcm,id:mp-36028} |
| RD_735510954247_000 | computation | Reference Data From Materials Project: {formula:Ca2MnGaO5,spaceGroup:I2cm,id:mp-25018} |
| RD_735519788970_000 | computation | Reference Data From Materials Project: {formula:Y13Cd58,spaceGroup:P6_3/mmc,id:mp-582709} |
| RD_735532903218_000 | computation | Reference Data From Materials Project: {formula:Li4FeSb(WO6)2,spaceGroup:P1,id:mp-767012} |
| RD_735543406682_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:P2_1/c,id:mp-31778} |
| RD_735558564380_000 | computation | Reference Data From Materials Project: {formula:NdNi4B,spaceGroup:P6/mmm,id:mp-8048} |
| RD_735565472967_000 | computation | Reference Data From Materials Project: {formula:GaSi4H30C10Cl,spaceGroup:P2_1/c,id:mp-604970} |
| RD_735579688744_000 | computation | Reference Data From Materials Project: {formula:Li12CrFe3P4(CO7)4,spaceGroup:Pm,id:mp-767748} |
| RD_735581637496_000 | computation | Reference Data From Materials Project: {formula:Pd3(PbS)2,spaceGroup:I2_13,id:mp-554993} |
| RD_735593477300_000 | computation | Ce in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_735644402541_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_735645456760_000 | computation | Reference Data From Materials Project: {formula:LiDy2Ir,spaceGroup:Fm-3m,id:mp-861915} |
| RD_735649712088_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:C2/c,id:mp-4321} |
| RD_735652185005_000 | computation | Reference Data From Materials Project: {formula:NbSeF9,spaceGroup:R3,id:mp-27313} |
| RD_735662275640_000 | computation | Reference Data From Materials Project: {formula:Hf5Re24,spaceGroup:I-43m,id:mp-567490} |
| RD_735670696239_000 | computation | Reference Data From Materials Project: {formula:YbLi6(BO3)3,spaceGroup:P2_1/c,id:mp-15363} |
| RD_735681570134_000 | computation | Reference Data From Materials Project: {formula:SiPb4(BrO)4,spaceGroup:P2_1/c,id:mp-556172} |
| RD_735687198359_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:Pnma,id:mp-756190} |
| RD_735689009565_000 | computation | Reference Data From Materials Project: {formula:Yb2Se3,spaceGroup:I-42d,id:mp-684694} |
| RD_735695825618_000 | computation | Reference Data From Materials Project: {formula:CsGaBr4,spaceGroup:Pmcn,id:mp-672251} |
| RD_735695920620_000 | computation | Reference Data From Materials Project: {formula:Ru(SCl3)4,spaceGroup:P2_1/c,id:mp-624474} |
| RD_735709673250_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2/c,id:mp-96} |
| RD_735720013106_000 | computation | Reference Data From Materials Project: {formula:PrAgHg2,spaceGroup:Fm-3m,id:mp-861988} |
| RD_735732883173_000 | computation | Reference Data From Materials Project: {formula:GaCuPt2,spaceGroup:P4/mmm,id:mp-644280} |
| RD_735738152062_000 | computation | Reference Data From Materials Project: {formula:CsPr9Nb(Br5N2)3,spaceGroup:P6_3/m,id:mp-568707} |
| RD_735749212627_000 | computation | Reference Data From Materials Project: {formula:LiMg2H7Ru,spaceGroup:P6_3/mmc,id:mp-643276} |
| RD_735749780421_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnGa,spaceGroup:Fm-3m,id:mp-865156} |
| RD_735767889881_000 | computation | Reference Data From Materials Project: {formula:Li5Cu4(BO3)4,spaceGroup:P1,id:mp-771172} |
| RD_735774848199_000 | computation | Reference Data From Materials Project: {formula:Ho5(Ge5Rh2)2,spaceGroup:P4/mbm,id:mp-21816} |
| RD_735784406118_000 | computation | Reference Data From Materials Project: {formula:U2C3,spaceGroup:I-43d,id:mp-2625} |
| RD_735788246003_000 | computation | Reference Data From Materials Project: {formula:La3SiAgSe7,spaceGroup:P6_3,id:mp-6485} |
| RD_735788815274_000 | computation | Reference Data From Materials Project: {formula:KCuF3,spaceGroup:I4/mcm,id:mp-669347} |
| RD_735789714108_000 | computation | Reference Data From Materials Project: {formula:Ce(SiCu)2,spaceGroup:I4/mmm,id:mp-5452} |
| RD_735815902274_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_735818154382_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_735820868312_000 | computation | Reference Data From Materials Project: {formula:EuKAsS4,spaceGroup:P2_1/m,id:mp-867419} |
| RD_735848436527_000 | computation | Reference Data From Materials Project: {formula:TmMn4(CuO4)3,spaceGroup:Im3,id:mp-640847} |
| RD_735852765121_000 | computation | Reference Data From Materials Project: {formula:TeHO3,spaceGroup:Pna2_1,id:mp-625654} |
| RD_735894727672_000 | computation | Reference Data From Materials Project: {formula:K2U(WO5)2,spaceGroup:Pmcn,id:mp-561479} |
| RD_735914929578_000 | computation | Reference Data From Materials Project: {formula:ScCl3,spaceGroup:R-3,id:mp-23309} |
| RD_735921936828_000 | computation | Reference Data From Materials Project: {formula:Li2NbO3,spaceGroup:C2/c,id:mp-781626} |
| RD_735944909508_000 | computation | Reference Data From Materials Project: {formula:CdIn2O4,spaceGroup:Fd-3m,id:mp-19803} |
| RD_735961601351_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Imcm,id:mp-772301} |
| RD_735977670180_000 | computation | Reference Data From Materials Project: {formula:La2Be2GeO7,spaceGroup:P-42_1m,id:mp-19926} |
| RD_735995675956_000 | computation | Reference Data From Materials Project: {formula:Zr2Nb3Ge4,spaceGroup:Pnam,id:mp-540755} |
| RD_736015072705_000 | computation | Reference Data From Materials Project: {formula:YFe2,spaceGroup:Fd-3m,id:mp-1570} |
| RD_736021424199_000 | computation | Reference Data From Materials Project: {formula:Sb8Pb5S17,spaceGroup:C2/c,id:mp-642227} |
| RD_736028040472_000 | computation | Reference Data From Materials Project: {formula:CrAs2,spaceGroup:C2/m,id:mp-15681} |
| RD_736030164032_000 | computation | Reference Data From Materials Project: {formula:Li2Cu5(PO4)4,spaceGroup:P-1,id:mp-759265} |
| RD_736031004467_000 | computation | Reference Data From Materials Project: {formula:Sr5As3H,spaceGroup:P6_3/mcm,id:mp-24338} |
| RD_736060972107_000 | computation | Reference Data From Materials Project: {formula:AlH11SO10,spaceGroup:P2_1/c,id:mp-722527} |
| RD_736064207045_000 | computation | Reference Data From Materials Project: {formula:LuMgPd2,spaceGroup:Fm-3m,id:mp-865253} |
| RD_736076419018_000 | computation | Reference Data From Materials Project: {formula:BaGe4O9,spaceGroup:P321,id:mp-3848} |
| RD_736099138837_000 | computation | Reference Data From Materials Project: {formula:Ho5Ga3,spaceGroup:P6_3/mcm,id:mp-570816} |
| RD_736100607763_000 | computation | Reference Data From Materials Project: {formula:Sr2B5H2O11,spaceGroup:C2,id:mp-699248} |
| RD_736152643344_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Pmcn,id:mp-25145} |
| RD_736164788410_000 | computation | Reference Data From Materials Project: {formula:LaMgZn2,spaceGroup:Fm-3m,id:mp-862662} |
| RD_736187950994_000 | computation | Reference Data From Materials Project: {formula:Sc2TcPt,spaceGroup:Fm-3m,id:mp-862362} |
| RD_736203726787_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Co,spaceGroup:Im-3m,id:mp-641621} |
| RD_736217734939_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-769839} |
| RD_736223651322_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_736229319165_000 | computation | Reference Data From Materials Project: {formula:TmInRh,spaceGroup:P-62m,id:mp-21232} |
| RD_736241391785_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Fm-3m,id:mp-672232} |
| RD_736247926486_000 | computation | Reference Data From Materials Project: {formula:Fe2(PO4)3,spaceGroup:R-3,id:mp-25661} |
| RD_736252625242_000 | computation | Reference Data From Materials Project: {formula:K3V3(BiO6)2,spaceGroup:C2/c,id:mp-622115} |
| RD_736268246068_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-780509} |
| RD_736292261362_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:P1,id:mp-850088} |
| RD_736353289736_000 | computation | Cr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_736387208347_000 | computation | Reference Data From Materials Project: {formula:Nd2C(NO)2,spaceGroup:P-3m1,id:mp-9498} |
| RD_736388394053_000 | computation | AlPt 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': 2} |
| RD_736390208580_000 | computation | Reference Data From Materials Project: {formula:LiGdGe,spaceGroup:P-62m,id:mp-14210} |
| RD_736391861898_000 | computation | Reference Data From Materials Project: {formula:BaBiClO2,spaceGroup:Cmcm,id:mp-552806} |
| RD_736395403712_000 | computation | Reference Data From Materials Project: {formula:CaPrAg2,spaceGroup:Fm-3m,id:mp-866060} |
| RD_736397725409_000 | computation | Reference Data From Materials Project: {formula:Cs2NaTiF6,spaceGroup:P-3m1,id:mp-562050} |
| RD_736407157549_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:P6/mmm,id:mp-669} |
| RD_736410212080_000 | computation | Reference Data From Materials Project: {formula:Li8Mg3Si16(Cu3O16)3,spaceGroup:P-1,id:mp-774516} |
| RD_736418017521_000 | computation | Reference Data From Materials Project: {formula:BaCaLaBiO6,spaceGroup:F-43m,id:mp-39886} |
| RD_736420502141_000 | computation | Reference Data From Materials Project: {formula:V3FeSn2(PO4)6,spaceGroup:R3,id:mp-851232} |
| RD_736438351274_000 | computation | Reference Data From Materials Project: {formula:Ca6La14Mg7Ti13O60,spaceGroup:P1,id:mp-720199} |
| RD_736466445826_000 | computation | Reference Data From Materials Project: {formula:K2SO3,spaceGroup:Cc,id:mp-677413} |
| RD_736502470809_000 | computation | Reference Data From Materials Project: {formula:Ca2Sn2F3,spaceGroup:Cm,id:mp-674232} |
| RD_736517700936_000 | computation | Reference Data From Materials Project: {formula:PH8N3O2,spaceGroup:P2_1/c,id:mp-697683} |
| RD_736529293541_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:Pmnn,id:mp-33009} |
| RD_736531696712_000 | computation | Reference Data From Materials Project: {formula:Bi2(SO4)3,spaceGroup:R-3c,id:mp-768482} |
| RD_736540239225_000 | computation | Reference Data From Materials Project: {formula:EuGa2,spaceGroup:Imma,id:mp-22317} |
| RD_736555200913_000 | computation | Reference Data From Materials Project: {formula:GdCdAu2,spaceGroup:Fm-3m,id:mp-866167} |
| RD_736570535324_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_736587450749_000 | computation | Reference Data From Materials Project: {formula:InCl,spaceGroup:Ccm2_1,id:mp-571636} |
| RD_736637371422_000 | computation | Reference Data From Materials Project: {formula:TiB,spaceGroup:F-43m,id:mp-10143} |
| RD_736644188119_000 | computation | Reference Data From Materials Project: {formula:UF6,spaceGroup:Pcmn,id:mp-672341} |
| RD_736651069613_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_736656139481_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_103186930112_000 and ClusterEnergyAndForces_4atom_Si__TE_103186930112_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_736676534142_000 | computation | Reference Data From Materials Project: {formula:CuH14C3NCl3O2,spaceGroup:P2_1/c,id:mp-561308} |
| RD_736680534334_000 | computation | Reference Data From Materials Project: {formula:Bi2WO6,spaceGroup:Pb2_1a,id:mp-25730} |
| RD_736692445871_000 | computation | Reference Data From Materials Project: {formula:Nd6Fe13Si,spaceGroup:I4/mcm,id:mp-5932} |
| RD_736700080985_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ru, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-33) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_736711653524_000 | computation | Reference Data From Materials Project: {formula:Pm2IrPd,spaceGroup:Fm-3m,id:mp-863716} |
| RD_736732815408_000 | computation | Reference Data From Materials Project: {formula:K2MgO2,spaceGroup:Pbcn,id:mp-755802} |
| RD_736807126499_000 | computation | Reference Data From Materials Project: {formula:ZnH2(CO2)2,spaceGroup:P2_1/c,id:mp-557581} |
| RD_736849844846_000 | computation | Reference Data From Materials Project: {formula:La(FeAs3)4,spaceGroup:Im3,id:mp-22470} |
| RD_736869799296_000 | computation | Reference Data From Materials Project: {formula:BCl3,spaceGroup:P6_3/m,id:mp-23184} |
| RD_736874952382_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_736880733404_000 | computation | Reference Data From Materials Project: {formula:Y3Al3NiGe2,spaceGroup:P-62m,id:mp-10209} |
| RD_736885307605_000 | computation | Reference Data From Materials Project: {formula:Dy2P4O13,spaceGroup:P2_1/c,id:mp-779463} |
| RD_736895026161_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pn-3m,id:mp-570697} |
| RD_736895768796_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_736940700265_000 | computation | Reference Data From Materials Project: {formula:Y6Pb8OF32,spaceGroup:R-3,id:mp-621825} |
| RD_736976269593_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_737000936327_000 | computation | Reference Data From Materials Project: {formula:Sc2TlC,spaceGroup:P6_3/mmc,id:mp-13071} |
| RD_737010444883_000 | computation | Reference Data From Materials Project: {formula:Na10Mn4O9,spaceGroup:Cm,id:mp-38089} |
| RD_737020923967_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3CoO8,spaceGroup:C2/m,id:mp-763184} |
| RD_737030948959_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_737037538691_000 | computation | Reference Data From Materials Project: {formula:Re4Cl8O9,spaceGroup:P-1,id:mp-27343} |
| RD_737043077138_000 | computation | Reference Data From Materials Project: {formula:Ho2InAg,spaceGroup:Fm-3m,id:mp-865297} |
| RD_737045165685_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_1/c,id:mp-763103} |
| RD_737048080553_000 | computation | Reference Data From Materials Project: {formula:Sr2Mg(BO3)2,spaceGroup:C2/m,id:mp-13541} |
| RD_737048598181_000 | computation | Reference Data From Materials Project: {formula:Y2GeO5,spaceGroup:Pnma,id:mp-768814} |
| RD_737054227893_000 | computation | Reference Data From Materials Project: {formula:Nb(BO2)5,spaceGroup:P2_1/c,id:mp-779261} |
| RD_737091717999_000 | computation | Reference Data From Materials Project: {formula:Gd10S14O,spaceGroup:I4_1/acd,id:mp-556437} |
| RD_737111040852_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:Fd-3m,id:mp-819} |
| RD_737125322422_000 | computation | Reference Data From Materials Project: {formula:Rb10NaAl11Si13O48,spaceGroup:P1,id:mp-705861} |
| RD_737130439429_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-851213} |
| RD_737135582543_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9H2,spaceGroup:P1,id:mp-568788} |
| RD_737138135324_000 | computation | Reference Data From Materials Project: {formula:Pm2RuRh,spaceGroup:Fm-3m,id:mp-863742} |
| RD_737138300918_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ge3,spaceGroup:Pmnn,id:mp-504670} |
| RD_737139692051_000 | computation | Reference Data From Materials Project: {formula:CeP4(ClO)13,spaceGroup:P2_1/c,id:mp-662607} |
| RD_737144133018_000 | computation | Reference Data From Materials Project: {formula:HoAgS2,spaceGroup:P4_12_12,id:mp-18262} |
| RD_737165473050_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_737170025225_000 | computation | Reference Data From Materials Project: {formula:LiMn3(PO4)3,spaceGroup:P1,id:mp-771392} |
| RD_737181107725_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:F-43m,id:mp-1986} |
| RD_737182717701_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_737196190367_000 | computation | Reference Data From Materials Project: {formula:Na6Ti2O7,spaceGroup:Pc,id:mp-850957} |
| RD_737196652485_000 | computation | Reference Data From Materials Project: {formula:TaNi3,spaceGroup:I4/mmm,id:mp-570491} |
| RD_737210474224_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P3m1,id:mp-34140} |
| RD_737212724696_000 | computation | Reference Data From Materials Project: {formula:InBiO3,spaceGroup:Pm-3m,id:mp-545379} |
| RD_737220020475_000 | computation | Reference Data From Materials Project: {formula:Kr,spaceGroup:P6_3/mmc,id:mp-567365} |
| RD_737247223762_000 | computation | CdS 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_737251630882_000 | computation | Reference Data From Materials Project: {formula:CrAs,spaceGroup:P6_3/mmc,id:mp-568565} |
| RD_737251717059_000 | computation | Reference Data From Materials Project: {formula:LiNi3P2,spaceGroup:Pm,id:mp-685439} |
| RD_737252719753_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P2_1/c,id:mp-555164} |
| RD_737254676172_000 | computation | Reference Data From Materials Project: {formula:ZrS,spaceGroup:Fm-3m,id:mp-1925} |
| RD_737277630018_000 | computation | Reference Data From Materials Project: {formula:Sr15Pd5O24,spaceGroup:C2,id:mp-760103} |
| RD_737304607569_000 | computation | Reference Data From Materials Project: {formula:UFe5Sn,spaceGroup:Pmnb,id:mp-21701} |
| RD_737307362186_000 | computation | Reference Data From Materials Project: {formula:RbLi(H2N)2,spaceGroup:Pmnb,id:mp-510073} |
| RD_737312630790_000 | computation | Reference Data From Materials Project: {formula:Tb2Zr2O7,spaceGroup:P4_2/ncm,id:mp-779217} |
| RD_737326482807_000 | computation | Reference Data From Materials Project: {formula:V2Cu2O7,spaceGroup:C2/c,id:mp-559660} |
| RD_737335318308_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Fm-3m,id:mp-20711} |
| RD_737338719959_000 | computation | Reference Data From Materials Project: {formula:SrMgSi,spaceGroup:F-43m,id:mp-962059} |
| RD_737342109187_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773685} |
| RD_737343632044_000 | computation | Reference Data From Materials Project: {formula:MnInNi2,spaceGroup:Fm-3m,id:mp-22731} |
| RD_737347788013_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_737350592062_000 | computation | Reference Data From Materials Project: {formula:BiAsPbO5,spaceGroup:C2/m,id:mp-554493} |
| RD_737357678877_000 | computation | Reference Data From Materials Project: {formula:K(GeSe2)2,spaceGroup:P2_1/c,id:mp-639900} |
| RD_737363736563_000 | computation | Reference Data From Materials Project: {formula:TmIn,spaceGroup:Pm-3m,id:mp-20848} |
| RD_737406369488_000 | computation | Reference Data From Materials Project: {formula:Fe2C4Cl2O9,spaceGroup:F2dd,id:mp-866383} |
| RD_737417275289_000 | computation | Reference Data From Materials Project: {formula:YScO2,spaceGroup:R-3m,id:mp-754671} |
| RD_737432363260_000 | computation | Reference Data From Materials Project: {formula:K2Zr7Cl18,spaceGroup:R-3,id:mp-27585} |
| RD_737446133966_000 | computation | Reference Data From Materials Project: {formula:CaSiPd,spaceGroup:P2_1/c,id:mp-8842} |
| RD_737462187004_000 | computation | Reference Data From Materials Project: {formula:Ba2GeO4,spaceGroup:Pna2_1,id:mp-780263} |
| RD_737472294767_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P2_1,id:mp-31842} |
| RD_737473890171_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:C2/m,id:mp-22510} |
| RD_737476933235_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-780474} |
| RD_737480760740_000 | computation | Reference Data From Materials Project: {formula:Sr3Ru2O7,spaceGroup:Ccce,id:mp-559909} |
| RD_737482959034_000 | computation | Reference Data From Materials Project: {formula:CeB2Rh2C,spaceGroup:I4/mmm,id:mp-6191} |
| RD_737483209693_000 | computation | Reference Data From Materials Project: {formula:PH5N2O3,spaceGroup:P-1,id:mp-733838} |
| RD_737486007423_000 | computation | Reference Data From Materials Project: {formula:Ba3Cr2WO9,spaceGroup:P6_3/mmc,id:mp-559226} |
| RD_737501293297_000 | computation | Reference Data From Materials Project: {formula:Li5LaO4,spaceGroup:Pbca,id:mp-779720} |
| RD_737505696325_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:Cc,id:mp-36066} |
| RD_737557496057_000 | computation | Reference Data From Materials Project: {formula:KCoAu3(CN)6,spaceGroup:P312,id:mp-568906} |
| RD_737569230031_000 | computation | Reference Data From Materials Project: {formula:ICl,spaceGroup:P2_1/c,id:mp-568024} |
| RD_737570889867_000 | computation | Reference Data From Materials Project: {formula:Eu2NaSn,spaceGroup:Fm-3m,id:mp-866536} |
| RD_737598232284_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P-6m2,id:mp-761412} |
| RD_737611473142_000 | computation | Reference Data From Materials Project: {formula:TiPO4,spaceGroup:R-3c,id:mp-779587} |
| RD_737615693411_000 | computation | Reference Data From Materials Project: {formula:ScTlTe2,spaceGroup:R-3m,id:mp-13314} |
| RD_737626621916_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_737658088178_000 | computation | Reference Data From Materials Project: {formula:Yb3Ge5,spaceGroup:P-62m,id:mp-767} |
| RD_737662138775_000 | computation | Reference Data From Materials Project: {formula:Li2FeCl4,spaceGroup:P1,id:mp-676683} |
| RD_737676534429_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si4H18O25,spaceGroup:P1,id:mp-695251} |
| RD_737678013045_000 | computation | Reference Data From Materials Project: {formula:CsAs3O8,spaceGroup:C2/c,id:mp-554229} |
| RD_737685032158_000 | computation | Reference Data From Materials Project: {formula:NbHO3,spaceGroup:P1,id:mp-626536} |
| RD_737705672877_000 | computation | Reference Data From Materials Project: {formula:K2Ag(AsSe2)3,spaceGroup:P2_1/c,id:mp-541915} |
| RD_737710415584_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767885} |
| RD_737740658192_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-763501} |
| RD_737744568296_000 | computation | Reference Data From Materials Project: {formula:AgCSN,spaceGroup:C2/c,id:mp-6050} |
| RD_737745137590_000 | computation | Reference Data From Materials Project: {formula:Na3CoBAsO7,spaceGroup:P2_1/m,id:mp-771480} |
| RD_737764512021_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570127} |
| RD_737794091993_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:Pna2_1,id:mp-780580} |
| RD_737799814256_000 | computation | Reference Data From Materials Project: {formula:NaSb3O8,spaceGroup:P2_1/c,id:mp-773599} |
| RD_737822770153_000 | computation | Reference Data From Materials Project: {formula:Nd3Si2ClO8,spaceGroup:C2/c,id:mp-560830} |
| RD_737826076024_000 | computation | Reference Data From Materials Project: {formula:Ag13OsO6,spaceGroup:Fm-3c,id:mp-510349} |
| RD_737837797824_000 | computation | Reference Data From Materials Project: {formula:Y2CuO4,spaceGroup:I4/mmm,id:mp-754364} |
| RD_737860433437_000 | computation | Reference Data From Materials Project: {formula:CaGeN2,spaceGroup:I-42d,id:mp-7801} |
| RD_737869562943_000 | computation | Reference Data From Materials Project: {formula:CeCuSn,spaceGroup:P6_3mc,id:mp-22683} |
| RD_737873867250_000 | computation | AlU 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_737881299678_000 | computation | Reference Data From Materials Project: {formula:ZrHg3,spaceGroup:Pm-3m,id:mp-1608} |
| RD_737887008962_000 | computation | Reference Data From Materials Project: {formula:K2Hg3S3O10,spaceGroup:Pnam,id:mp-558792} |
| RD_737899407202_000 | computation | Reference Data From Materials Project: {formula:Bi12O16F5,spaceGroup:C2,id:mp-766268} |
| RD_737928291947_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Pm-3m,id:mp-5893} |
| RD_737928523941_000 | computation | Reference Data From Materials Project: {formula:CeBiPd,spaceGroup:F-43m,id:mp-604453} |
| RD_737963516248_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_737965728392_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:Pm-3m,id:mp-381} |
| RD_737992554609_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-32396} |
| RD_738022352623_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_738059434533_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P1,id:mp-627043} |
| RD_738060334409_000 | computation | Reference Data From Materials Project: {formula:Tm2SeO2,spaceGroup:P-3m1,id:mp-753920} |
| RD_738061480654_000 | computation | Reference Data From Materials Project: {formula:Cr3(PO4)4,spaceGroup:P1,id:mp-705409} |
| RD_738077444829_000 | computation | Reference Data From Materials Project: {formula:U3Si11Pt23,spaceGroup:Fm-3m,id:mp-569093} |
| RD_738079288614_000 | computation | Reference Data From Materials Project: {formula:C68OF20,spaceGroup:P-1,id:mp-645279} |
| RD_738091313613_000 | computation | Reference Data From Materials Project: {formula:SbBr3,spaceGroup:Pbnm,id:mp-570005} |
| RD_738092440218_000 | computation | Reference Data From Materials Project: {formula:Li2VCoO5,spaceGroup:P4/nmm,id:mp-765399} |
| RD_738101129673_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-20523} |
| RD_738103475208_000 | computation | Reference Data From Materials Project: {formula:HoSiRu2C,spaceGroup:Cmcm,id:mp-570102} |
| RD_738103863623_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:P-6m2,id:mp-571589} |
| RD_738109113286_000 | computation | Cl in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738126578900_000 | computation | Reference Data From Materials Project: {formula:TiH8(NF3)2,spaceGroup:P-3m1,id:mp-696590} |
| RD_738139270947_000 | computation | Reference Data From Materials Project: {formula:Ga4Ni3,spaceGroup:Ia-3d,id:mp-30655} |
| RD_738166378571_000 | computation | Reference Data From Materials Project: {formula:SiBi2O5,spaceGroup:Ccm2_1,id:mp-28144} |
| RD_738170709795_000 | computation | Reference Data From Materials Project: {formula:CaTa2Tl,spaceGroup:F-43m,id:mp-631411} |
| RD_738174803998_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P2_1/m,id:mp-25563} |
| RD_738178492087_000 | computation | Reference Data From Materials Project: {formula:LiCdBO3,spaceGroup:P-6,id:mp-6126} |
| RD_738198049871_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_738212693945_000 | computation | Reference Data From Materials Project: {formula:TmInAu2,spaceGroup:Fm-3m,id:mp-568830} |
| RD_738239525592_000 | computation | Reference Data From Materials Project: {formula:TiSnO4,spaceGroup:Cm,id:mp-753048} |
| RD_738247667221_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3/mmc,id:mp-568128} |
| RD_738256630416_000 | computation | Reference Data From Materials Project: {formula:Pr3W(ClO2)3,spaceGroup:P6_3/m,id:mp-566060} |
| RD_738258536396_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738270992848_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:Pmnb,id:mp-5504} |
| RD_738280668724_000 | computation | Reference Data From Materials Project: {formula:GdSiRu,spaceGroup:P4/nmm,id:mp-19875} |
| RD_738325606318_000 | computation | Reference Data From Materials Project: {formula:LiCaP3H8O13,spaceGroup:P-1,id:mp-721067} |
| RD_738377944670_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-555280} |
| RD_738380623965_000 | computation | Reference Data From Materials Project: {formula:H6CN3Cl,spaceGroup:Pbca,id:mp-707023} |
| RD_738393629066_000 | computation | Reference Data From Materials Project: {formula:Nd(PRu)2,spaceGroup:I4/mmm,id:mp-568055} |
| RD_738404038448_000 | computation | Reference Data From Materials Project: {formula:Mo6H20Cl14O9,spaceGroup:C2/c,id:mp-744413} |
| RD_738410293378_000 | computation | Reference Data From Materials Project: {formula:InRe2C10BrO10,spaceGroup:P2_1/c,id:mp-651750} |
| RD_738417728313_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738425203100_000 | computation | Reference Data From Materials Project: {formula:V(HO)2,spaceGroup:Pmnn,id:mp-32493} |
| RD_738425935555_000 | computation | Reference Data From Materials Project: {formula:MgZn2H12(BrO)6,spaceGroup:Immm,id:mp-697121} |
| RD_738428294755_000 | computation | Reference Data From Materials Project: {formula:K6InP3,spaceGroup:P-1,id:mp-675132} |
| RD_738441619399_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9H,spaceGroup:Pm,id:mp-567838} |
| RD_738446323608_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_738482526653_000 | computation | Reference Data From Materials Project: {formula:Li3Al2CrO6,spaceGroup:C2/m,id:mp-868636} |
| RD_738485866006_000 | computation | Reference Data From Materials Project: {formula:TmCl3,spaceGroup:R-3c,id:mp-28044} |
| RD_738490340457_000 | computation | Reference Data From Materials Project: {formula:Li2InPt,spaceGroup:F-43m,id:mp-21026} |
| RD_738491231677_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:P2_1/c,id:mp-772116} |
| RD_738520467796_000 | computation | Reference Data From Materials Project: {formula:CuCl2,spaceGroup:C2/m,id:mp-30999} |
| RD_738525811261_000 | computation | Reference Data From Materials Project: {formula:Rb2SbCl3F2,spaceGroup:P-1,id:mp-554605} |
| RD_738555922185_000 | computation | Reference Data From Materials Project: {formula:K2Sn2Hg3S8,spaceGroup:Cc2e,id:mp-18115} |
| RD_738567463815_000 | computation | Reference Data From Materials Project: {formula:KBi2F7,spaceGroup:P1,id:mp-675250} |
| RD_738573949815_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738581056203_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:Ia3,id:mp-2292} |
| RD_738592252043_000 | computation | Reference Data From Materials Project: {formula:Na2B29,spaceGroup:Imm2,id:mp-29953} |
| RD_738599704383_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:R-3m,id:mp-775295} |
| RD_738603202373_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Cr2Ru2O17,spaceGroup:P6_3/mmc,id:mp-565759} |
| RD_738603603415_000 | computation | Reference Data From Materials Project: {formula:Cd2Si(P2O7)2,spaceGroup:C2/c,id:mp-541108} |
| RD_738618241882_000 | computation | Reference Data From Materials Project: {formula:Co3TeO8,spaceGroup:R-3m,id:mp-761512} |
| RD_738640350905_000 | computation | Reference Data From Materials Project: {formula:Mn2O2F3,spaceGroup:C2/c,id:mp-766920} |
| RD_738648558222_000 | computation | Li in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738648776620_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:C2,id:mp-771279} |
| RD_738649231032_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb2(PO4)6,spaceGroup:R3,id:mp-774763} |
| RD_738655201753_000 | computation | Reference Data From Materials Project: {formula:SnO,spaceGroup:P2_1mn,id:mp-545552} |
| RD_738673973754_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-781072} |
| RD_738687475121_000 | computation | Reference Data From Materials Project: {formula:LuInPt,spaceGroup:P-62m,id:mp-569848} |
| RD_738693599609_000 | computation | Reference Data From Materials Project: {formula:PrP,spaceGroup:Fm-3m,id:mp-601} |
| RD_738695733421_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-777315} |
| RD_738702342911_000 | computation | Reference Data From Materials Project: {formula:NaS,spaceGroup:P-62m,id:mp-409} |
| RD_738703799370_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/m,id:mp-680184} |
| RD_738715711549_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7C,spaceGroup:Fm-3m,id:mp-642273} |
| RD_738744644615_000 | computation | Reference Data From Materials Project: {formula:Pr3Al,spaceGroup:Pm-3m,id:mp-2093} |
| RD_738754675197_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:P6_3mc,id:mp-773120} |
| RD_738781798407_000 | computation | Reference Data From Materials Project: {formula:K3Bi(AsSe2)6,spaceGroup:P-3,id:mp-865961} |
| RD_738790835794_000 | computation | Reference Data From Materials Project: {formula:Mg4P6SN12,spaceGroup:I-43m,id:mp-6137} |
| RD_738798714260_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781608} |
| RD_738812973661_000 | computation | Reference Data From Materials Project: {formula:BeTe,spaceGroup:F-43m,id:mp-252} |
| RD_738822203618_000 | computation | Li in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_738824036899_000 | computation | Reference Data From Materials Project: {formula:KCa10V7O28,spaceGroup:R3c,id:mp-565379} |
| RD_738826338069_000 | computation | Reference Data From Materials Project: {formula:CaMgTl2,spaceGroup:Fm-3m,id:mp-867266} |
| RD_738842543699_000 | computation | Reference Data From Materials Project: {formula:LaSi,spaceGroup:Ccmm,id:mp-7083} |
| RD_738847416703_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_670102822905_000 and ClusterEnergyAndForces_3atom_Si__TE_670102822905_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_738862102395_000 | computation | Reference Data From Materials Project: {formula:HgH24C8(I2N)2,spaceGroup:P2_12_12_1,id:mp-605659} |
| RD_738864239564_000 | computation | Reference Data From Materials Project: {formula:Ba2SiO4,spaceGroup:Pmnb,id:mp-17612} |
| RD_738871893506_000 | computation | Reference Data From Materials Project: {formula:TmCdAg2,spaceGroup:Fm-3m,id:mp-865873} |
| RD_738872711278_000 | computation | Reference Data From Materials Project: {formula:Sr10P6BrO24F,spaceGroup:P2_1/m,id:mp-534901} |
| RD_738875766258_000 | computation | Reference Data From Materials Project: {formula:Ba2PdO3,spaceGroup:Immm,id:mp-29352} |
| RD_738923792876_000 | computation | Reference Data From Materials Project: {formula:Te3(PdBr)4,spaceGroup:P-1,id:mp-638749} |
| RD_738942448491_000 | computation | Reference Data From Materials Project: {formula:Li3SbH18S4O9,spaceGroup:P2_13,id:mp-777963} |
| RD_738959384947_000 | computation | Reference Data From Materials Project: {formula:NbHg3F6,spaceGroup:P-31m,id:mp-28357} |
| RD_738972462531_000 | computation | Reference Data From Materials Project: {formula:TbAsO4,spaceGroup:I4_1/amd,id:mp-3248} |
| RD_738976636612_000 | computation | CuTi in AFLOW crystal prototype AB3_tP4_123_a_ce (CuTi3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_738987276394_000 | computation | Reference Data From Materials Project: {formula:Tm(CuO2)2,spaceGroup:I4_1/a,id:mp-754220} |
| RD_738994667668_000 | computation | Reference Data From Materials Project: {formula:NaBO2,spaceGroup:R-3c,id:mp-3889} |
| RD_739029883043_000 | computation | SZn in AFLOW crystal prototype AB_hP8_186_ab_ab (Moissanite-4H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_739030757192_000 | computation | MoNi in AFLOW crystal prototype AB3_oP8_59_a_be (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_739031019980_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P31c,id:mp-32327} |
| RD_739045802617_000 | computation | AlCu in AFLOW crystal prototype A2B_tP3_123_e_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': 2} |
| RD_739047645073_000 | computation | Reference Data From Materials Project: {formula:V2PbO6,spaceGroup:C222,id:mp-649492} |
| RD_739050449249_000 | computation | Reference Data From Materials Project: {formula:NaMnSe2,spaceGroup:P3m1,id:mp-10232} |
| RD_739056163874_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:Pcmn,id:mp-641541} |
| RD_739057970628_000 | computation | GaN 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_739065439157_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_32_12,id:mp-7029} |
| RD_739085862047_000 | computation | Reference Data From Materials Project: {formula:Li9P8W3O29,spaceGroup:P-3c1,id:mp-777285} |
| RD_739093037084_000 | computation | Reference Data From Materials Project: {formula:ScH3(CO2)3,spaceGroup:P2_1/c,id:mp-557528} |
| RD_739093746449_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-769456} |
| RD_739100593585_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:Cm,id:mp-25587} |
| RD_739132173399_000 | computation | Reference Data From Materials Project: {formula:CuH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-722275} |
| RD_739161718979_000 | computation | Reference Data From Materials Project: {formula:GdPd,spaceGroup:Ccmm,id:mp-11427} |
| RD_739165757476_000 | computation | Reference Data From Materials Project: {formula:In4Te3,spaceGroup:Pmnn,id:mp-617281} |
| RD_739171373480_000 | computation | Reference Data From Materials Project: {formula:Na21In5O15,spaceGroup:Cm,id:mp-676765} |
| RD_739171559135_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_739173005708_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3Sn2Sb3O16,spaceGroup:Cm,id:mp-777148} |
| RD_739190864770_000 | computation | Reference Data From Materials Project: {formula:Os3C9Se2O9,spaceGroup:P-1,id:mp-649754} |
| RD_739226261657_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ni,spaceGroup:Fm-3m,id:mp-867223} |
| RD_739236408385_000 | computation | Reference Data From Materials Project: {formula:Ho2CuRu,spaceGroup:Fm-3m,id:mp-867283} |
| RD_739237693067_000 | computation | Reference Data From Materials Project: {formula:Ba2HgS3,spaceGroup:Pmnb,id:mp-18008} |
| RD_739247550119_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)2,spaceGroup:C2/c,id:mp-547237} |
| RD_739249609084_000 | computation | Reference Data From Materials Project: {formula:Sm10Se19,spaceGroup:P4_2/n,id:mp-29832} |
| RD_739294362133_000 | computation | Reference Data From Materials Project: {formula:YPaRu2,spaceGroup:Fm-3m,id:mp-865516} |
| RD_739301205527_000 | computation | Reference Data From Materials Project: {formula:SbH12C5N3Cl4,spaceGroup:P2_1/c,id:mp-601211} |
| RD_739305367976_000 | computation | Reference Data From Materials Project: {formula:CsFeP2O7,spaceGroup:P2_1/c,id:mp-25755} |
| RD_739332059392_000 | computation | Reference Data From Materials Project: {formula:TbAgH2C2SO9,spaceGroup:C2/m,id:mp-866806} |
| RD_739341231967_000 | computation | Reference Data From Materials Project: {formula:SrNb2O6,spaceGroup:P2_1/c,id:mp-4591} |
| RD_739353311450_000 | computation | Reference Data From Materials Project: {formula:GaP2I9,spaceGroup:Pbca,id:mp-29817} |
| RD_739354215661_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3(Si3O8)2,spaceGroup:P-1,id:mp-558087} |
| RD_739365606167_000 | computation | Reference Data From Materials Project: {formula:Y5Bi3,spaceGroup:Pnma,id:mp-624187} |
| RD_739367504969_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:Pbcm,id:mp-626778} |
| RD_739369637227_000 | computation | Reference Data From Materials Project: {formula:Nb3ICl6,spaceGroup:Pa3,id:mp-28585} |
| RD_739375176522_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R3m,id:mp-570182} |
| RD_739388908949_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P2_1/m,id:mp-764397} |
| RD_739391162457_000 | computation | Reference Data From Materials Project: {formula:PmInPd2,spaceGroup:Fm-3m,id:mp-862924} |
| RD_739391818344_000 | computation | Reference Data From Materials Project: {formula:KY(PSe3)2,spaceGroup:P2_12_12_1,id:mp-571057} |
| RD_739441285225_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_739459443007_000 | computation | Reference Data From Materials Project: {formula:K2Al2B2O7,spaceGroup:P321,id:mp-560217} |
| RD_739475248714_000 | computation | Reference Data From Materials Project: {formula:Ta4N5,spaceGroup:I4/m,id:mp-8046} |
| RD_739482608641_000 | computation | Reference Data From Materials Project: {formula:NaMnPO4,spaceGroup:Pcmn,id:mp-19619} |
| RD_739501701012_000 | computation | Reference Data From Materials Project: {formula:PaTe3,spaceGroup:P6_3/mmc,id:mp-862866} |
| RD_739517249788_000 | computation | Reference Data From Materials Project: {formula:VP2C4N3(ClF6)2,spaceGroup:C2/c,id:mp-693133} |
| RD_739518907695_000 | computation | Reference Data From Materials Project: {formula:MgAlIr2,spaceGroup:Fm-3m,id:mp-865921} |
| RD_739522527393_000 | computation | MgNd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_739525320816_000 | computation | Reference Data From Materials Project: {formula:SrH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-556478} |
| RD_739550894659_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:P6_3/mmc,id:mp-569624} |
| RD_739574061321_000 | computation | Reference Data From Materials Project: {formula:BaZnPb,spaceGroup:P6_3/mmc,id:mp-510311} |
| RD_739580434869_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-600004} |
| RD_739604560596_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:C2,id:mp-761940} |
| RD_739612685481_000 | computation | Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P-3,id:mp-567133} |
| RD_739617950206_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_739622212501_000 | computation | Reference Data From Materials Project: {formula:Bi11PO20,spaceGroup:P1,id:mp-758223} |
| RD_739622264323_000 | computation | Reference Data From Materials Project: {formula:ScNiBi,spaceGroup:F-43m,id:mp-30459} |
| RD_739635358020_000 | computation | Reference Data From Materials Project: {formula:Mg2Ti7O15,spaceGroup:P2_1/m,id:mp-759694} |
| RD_739639229584_000 | computation | Reference Data From Materials Project: {formula:EuF2,spaceGroup:Fm-3m,id:mp-504731} |
| RD_739662531494_000 | computation | Reference Data From Materials Project: {formula:Cu13Se8,spaceGroup:F-43m,id:mp-32857} |
| RD_739674119321_000 | computation | Reference Data From Materials Project: {formula:Sm(Sb3Os)4,spaceGroup:Im3,id:mp-569082} |
| RD_739675638437_000 | computation | Reference Data From Materials Project: {formula:CeB2Ir3,spaceGroup:P6/mmm,id:mp-11593} |
| RD_739677357791_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe3O8,spaceGroup:C2/m,id:mp-770958} |
| RD_739677591629_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767869} |
| RD_739695213654_000 | computation | Reference Data From Materials Project: {formula:Cs2MoS4,spaceGroup:Pmnb,id:mp-560635} |
| RD_739731768595_000 | computation | Reference Data From Materials Project: {formula:AgF,spaceGroup:Fm-3m,id:mp-7592} |
| RD_739758748466_000 | computation | Reference Data From Materials Project: {formula:CrNi2Hg,spaceGroup:F-43m,id:mp-631502} |
| RD_739761991583_000 | computation | Reference Data From Materials Project: {formula:Nd3Ni13B2,spaceGroup:P6/mmm,id:mp-3071} |
| RD_739767995253_000 | computation | Reference Data From Materials Project: {formula:Gd(NiP)2,spaceGroup:I4/mmm,id:mp-21473} |
| RD_739781080550_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Sn2Sb3O16,spaceGroup:Cm,id:mp-775401} |
| RD_739800802464_000 | computation | Reference Data From Materials Project: {formula:KInP2O7,spaceGroup:P2_1/c,id:mp-17966} |
| RD_739802488483_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P2_13,id:mp-154} |
| RD_739802948993_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ibmm,id:mp-763341} |
| RD_739812457686_000 | computation | Reference Data From Materials Project: {formula:RbAl(H2N)4,spaceGroup:P4/n,id:mp-762197} |
| RD_739814514893_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P4_1,id:mp-765521} |
| RD_739814536167_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_739857042116_000 | computation | Reference Data From Materials Project: {formula:LiMg2Zn,spaceGroup:Fm-3m,id:mp-864762} |
| RD_739863226622_000 | computation | Reference Data From Materials Project: {formula:HoNbRu2,spaceGroup:Fm-3m,id:mp-866112} |
| RD_739877861788_000 | computation | Reference Data From Materials Project: {formula:TmMgGa,spaceGroup:P-62m,id:mp-11156} |
| RD_739882552970_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-763951} |
| RD_739902407765_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:C2,id:mp-504139} |
| RD_739908688900_000 | computation | Reference Data From Materials Project: {formula:Cs4Zr3S14,spaceGroup:C2/c,id:mp-680246} |
| RD_739919764698_000 | computation | Reference Data From Materials Project: {formula:Cd7P10,spaceGroup:F2dd,id:mp-29576} |
| RD_739932021903_000 | computation | Reference Data From Materials Project: {formula:Li(TiSe2)3,spaceGroup:P-3m1,id:mp-8132} |
| RD_739933564718_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:Pc,id:mp-773420} |
| RD_739934443157_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-850764} |
| RD_739938232421_000 | computation | Reference Data From Materials Project: {formula:CrInO3,spaceGroup:Pbnm,id:mp-769663} |
| RD_739945808594_000 | computation | Reference Data From Materials Project: {formula:Li4Mn8O9F7,spaceGroup:P1,id:mp-767621} |
| RD_739954421121_000 | computation | Reference Data From Materials Project: {formula:GaRh,spaceGroup:Pm-3m,id:mp-2444} |
| RD_739954736758_000 | computation | Reference Data From Materials Project: {formula:Ba(InS2)2,spaceGroup:Fddd,id:mp-21943} |
| RD_739969998505_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6/mmm,id:mp-570454} |
| RD_739978437836_000 | computation | Reference Data From Materials Project: {formula:Sr2Ge2Se5,spaceGroup:P2_1/c,id:mp-18112} |
| RD_740005769295_000 | computation | Reference Data From Materials Project: {formula:DyAl2,spaceGroup:Fd-3m,id:mp-803} |
| RD_740005801337_000 | computation | Reference Data From Materials Project: {formula:Li3CrBPO7,spaceGroup:P2_1/m,id:mp-770034} |
| RD_740013122807_000 | computation | Reference Data From Materials Project: {formula:Li4CrO4,spaceGroup:Cmcm,id:mp-772434} |
| RD_740023826334_000 | computation | Reference Data From Materials Project: {formula:ZnNiSb,spaceGroup:F-43m,id:mp-11621} |
| RD_740033792561_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:Imcb,id:mp-25208} |
| RD_740038496862_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764079} |
| RD_740063796906_000 | computation | Reference Data From Materials Project: {formula:ZrCu,spaceGroup:Pm-3m,id:mp-2210} |
| RD_740107473241_000 | computation | Reference Data From Materials Project: {formula:TaTi9Al3Zn23O48,spaceGroup:P1,id:mp-686614} |
| RD_740136520743_000 | computation | Reference Data From Materials Project: {formula:LiMn3(NiO4)2,spaceGroup:Imm2,id:mp-770019} |
| RD_740145780453_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-781607} |
| RD_740164635088_000 | computation | Reference Data From Materials Project: {formula:ThSb,spaceGroup:Fm-3m,id:mp-1751} |
| RD_740172730306_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni22C3,spaceGroup:Ccme,id:mp-569096} |
| RD_740173825943_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-778330} |
| RD_740175168858_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_740180574048_000 | computation | Reference Data From Materials Project: {formula:YbHg3,spaceGroup:P6_3/mmc,id:mp-865171} |
| RD_740213218071_000 | computation | Reference Data From Materials Project: {formula:Ga3Pt2,spaceGroup:P-3m1,id:mp-21400} |
| RD_740215610229_000 | computation | Reference Data From Materials Project: {formula:Nb5N6,spaceGroup:P6_3/mcm,id:mp-7234} |
| RD_740217294195_000 | computation | Reference Data From Materials Project: {formula:La2SO2,spaceGroup:P-3m1,id:mp-4511} |
| RD_740222437385_000 | computation | Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132} |
| RD_740230219916_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pna2_1,id:mp-765239} |
| RD_740231951034_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3cm,id:mp-568231} |
| RD_740236676463_000 | computation | Reference Data From Materials Project: {formula:Te4Pt3,spaceGroup:C2/m,id:mp-21042} |
| RD_740238883529_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-851015} |
| RD_740240488135_000 | computation | Reference Data From Materials Project: {formula:Co2NiO4,spaceGroup:Ibmm,id:mp-38683} |
| RD_740241841389_000 | computation | Reference Data From Materials Project: {formula:RbFeCl4,spaceGroup:Pmcn,id:mp-504968} |
| RD_740244508150_000 | computation | Reference Data From Materials Project: {formula:Er2TeO6,spaceGroup:P321,id:mp-755376} |
| RD_740245013467_000 | computation | Reference Data From Materials Project: {formula:SrAsPd,spaceGroup:P6_3/mmc,id:mp-9743} |
| RD_740261373065_000 | computation | Reference Data From Materials Project: {formula:LiHo(PO3)4,spaceGroup:C2/c,id:mp-555366} |
| RD_740264635289_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_740304626799_000 | computation | Reference Data From Materials Project: {formula:LuTiSi,spaceGroup:P4/nmm,id:mp-20478} |
| RD_740313909958_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_740329527549_000 | computation | Reference Data From Materials Project: {formula:KSmPdO3,spaceGroup:C2/m,id:mp-557232} |
| RD_740330228212_000 | computation | Reference Data From Materials Project: {formula:K3VH2(CO5)2,spaceGroup:P2_1/c,id:mp-565833} |
| RD_740336533451_000 | computation | Reference Data From Materials Project: {formula:Eu2Ir2O7,spaceGroup:Fd-3m,id:mp-641683} |
| RD_740345045271_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_740356228257_000 | computation | Reference Data From Materials Project: {formula:FeBr3,spaceGroup:R-3,id:mp-23232} |
| RD_740365559311_000 | computation | Reference Data From Materials Project: {formula:EuCoGe3,spaceGroup:I4mm,id:mp-10690} |
| RD_740381491866_000 | computation | Reference Data From Materials Project: {formula:NaTe,spaceGroup:Pnab,id:mp-28353} |
| RD_740410327780_000 | computation | Reference Data From Materials Project: {formula:LiSb2P5O16,spaceGroup:Pc,id:mp-684104} |
| RD_740432146472_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:P-3m1,id:mp-2156} |
| RD_740432218757_000 | computation | Reference Data From Materials Project: {formula:CeCoSi2,spaceGroup:Cmcm,id:mp-7095} |
| RD_740434822958_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P-1,id:mp-768057} |
| RD_740437530246_000 | computation | Reference Data From Materials Project: {formula:Co3Mo,spaceGroup:P6_3/mmc,id:mp-1139} |
| RD_740448131245_000 | computation | Reference Data From Materials Project: {formula:Tl2CO3,spaceGroup:C2/m,id:mp-543045} |
| RD_740455601879_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-31m,id:mp-766862} |
| RD_740457991459_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_13,id:mp-866565} |
| RD_740503470129_000 | computation | Reference Data From Materials Project: {formula:KMn5(SeO3)6,spaceGroup:C2/c,id:mp-566676} |
| RD_740507157797_000 | computation | Reference Data From Materials Project: {formula:Sc2P3(HO3)3,spaceGroup:P6_3/m,id:mp-24217} |
| RD_740513922240_000 | computation | Reference Data From Materials Project: {formula:Tm2Mn2O7,spaceGroup:Fd-3m,id:mp-769918} |
| RD_740538432235_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_740544191343_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_740544586801_000 | computation | Reference Data From Materials Project: {formula:ZnReO4,spaceGroup:Cmmm,id:mp-755594} |
| RD_740545238376_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_740568121063_000 | computation | Reference Data From Materials Project: {formula:FeSiO3,spaceGroup:C2/c,id:mp-566207} |
| RD_740574397547_000 | computation | Reference Data From Materials Project: {formula:P10Au7I,spaceGroup:P-62m,id:mp-27370} |
| RD_740581109070_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:C2,id:mp-779897} |
| RD_740589098355_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca(BO3)2,spaceGroup:C2/m,id:mp-549737} |
| RD_740592684262_000 | computation | Reference Data From Materials Project: {formula:GdCrO3,spaceGroup:Pbnm,id:mp-19598} |
| RD_740593517734_000 | computation | Reference Data From Materials Project: {formula:UBrO2,spaceGroup:Cmcm,id:mp-27536} |
| RD_740613898426_000 | computation | Reference Data From Materials Project: {formula:As2Se3(NF6)2,spaceGroup:C2,id:mp-541401} |
| RD_740623677852_000 | computation | AlV in AFLOW crystal prototype A23B4_hP54_194_fh3k_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_740623772018_000 | computation | Reference Data From Materials Project: {formula:Li3V2F9,spaceGroup:C2,id:mp-776092} |
| RD_740650630676_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:P6_3mc,id:mp-771549} |
| RD_740661857899_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764589} |
| RD_740669324221_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:C2/m,id:mp-31745} |
| RD_740714400452_000 | computation | Reference Data From Materials Project: {formula:ErHO2,spaceGroup:P2_1/m,id:mp-504801} |
| RD_740731993385_000 | computation | Reference Data From Materials Project: {formula:HgB4O7,spaceGroup:P2_1nm,id:mp-12022} |
| RD_740743489222_000 | computation | Reference Data From Materials Project: {formula:CaPuRh2,spaceGroup:Fm-3m,id:mp-864998} |
| RD_740751372678_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_740759198721_000 | computation | Reference Data From Materials Project: {formula:Gd10S19,spaceGroup:P4_2/n,id:mp-646008} |
| RD_740764506283_000 | computation | Reference Data From Materials Project: {formula:Ba(ZnP)2,spaceGroup:I4/mmm,id:mp-7426} |
| RD_740772208755_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763167} |
| RD_740778416368_000 | computation | Reference Data From Materials Project: {formula:Li4Co3TeO8,spaceGroup:R-3m,id:mp-773978} |
| RD_740787570005_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-767843} |
| RD_740832959540_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P2_12_12_1,id:mp-32380} |
| RD_740833217472_000 | computation | Reference Data From Materials Project: {formula:NaPWO6,spaceGroup:P2_1/c,id:mp-32534} |
| RD_740843816120_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:F-43m,id:mp-13031} |
| RD_740855925444_000 | computation | Reference Data From Materials Project: {formula:Rb2NaNiF6,spaceGroup:Fm-3m,id:mp-556353} |
| RD_740856039554_000 | computation | Reference Data From Materials Project: {formula:Li2Co2Si2O7,spaceGroup:P2_1/c,id:mp-763382} |
| RD_740860306826_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764574} |
| RD_740860986988_000 | computation | Reference Data From Materials Project: {formula:RbH2OF,spaceGroup:Pmnb,id:mp-23700} |
| RD_740872816628_000 | computation | Reference Data From Materials Project: {formula:KCeSe4,spaceGroup:P4/nbm,id:mp-22395} |
| RD_740874349871_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_740874838776_000 | computation | Reference Data From Materials Project: {formula:SrH2,spaceGroup:Pmnb,id:mp-23714} |
| RD_740878733469_000 | computation | Reference Data From Materials Project: {formula:Rb3Ge2Br7,spaceGroup:P2_1/c,id:mp-28589} |
| RD_740879052762_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:C2mm,id:mp-850878} |
| RD_740914534372_000 | computation | Reference Data From Materials Project: {formula:BaSiP4(HO7)2,spaceGroup:P-1,id:mp-722278} |
| RD_740923929831_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F,spaceGroup:P-1,id:mp-764710} |
| RD_740925466360_000 | computation | Reference Data From Materials Project: {formula:Ca4IrO6,spaceGroup:R-3c,id:mp-4100} |
| RD_740946734166_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:P6_3mc,id:mp-8883} |
| RD_740947768628_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P31c,id:mp-761744} |
| RD_740952216158_000 | computation | Reference Data From Materials Project: {formula:K9Co2S7,spaceGroup:Pa3,id:mp-21946} |
| RD_740954954952_000 | computation | Reference Data From Materials Project: {formula:SmCoO3,spaceGroup:Pm-3m,id:mp-24865} |
| RD_740964335733_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_246258959288_000 and ClusterEnergyAndForces_7atom_Si__TE_246258959288_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_740964981715_000 | computation | Reference Data From Materials Project: {formula:MgNiBi,spaceGroup:F-43m,id:mp-29733} |
| RD_740984253101_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7Cr12O48,spaceGroup:P1,id:mp-853217} |
| RD_740985937022_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-10281} |
| RD_740988083087_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:C2,id:mp-782694} |
| RD_740995874726_000 | computation | Reference Data From Materials Project: {formula:SrZnO2,spaceGroup:Pmnb,id:mp-5637} |
| RD_741012186300_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrO3,spaceGroup:Cmc2_1,id:mp-756156} |
| RD_741012931684_000 | computation | Reference Data From Materials Project: {formula:TiBiRh,spaceGroup:F-43m,id:mp-961722} |
| RD_741064413489_000 | computation | Reference Data From Materials Project: {formula:Ca2ZnSi2O7,spaceGroup:P-42_1m,id:mp-6227} |
| RD_741086098147_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:Pmn2_1,id:mp-770038} |
| RD_741093150817_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4ZnO12,spaceGroup:P1,id:mp-756376} |
| RD_741094906452_000 | computation | Reference Data From Materials Project: {formula:Rb5Re3S7,spaceGroup:P1,id:mp-676329} |
| RD_741096758754_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625632} |
| RD_741116635339_000 | computation | Reference Data From Materials Project: {formula:BeP2(HO)4,spaceGroup:P4_12_12,id:mp-695815} |
| RD_741138965643_000 | computation | Reference Data From Materials Project: {formula:TiBeCo2,spaceGroup:Fm-3m,id:mp-866152} |
| RD_741144998288_000 | computation | Reference Data From Materials Project: {formula:LaIr2,spaceGroup:Fd-3m,id:mp-1463} |
| RD_741157217403_000 | computation | Reference Data From Materials Project: {formula:Ce2Co17,spaceGroup:P6_3/mmc,id:mp-2216} |
| RD_741157948191_000 | computation | Reference Data From Materials Project: {formula:TbNiSb,spaceGroup:F-43m,id:mp-3716} |
| RD_741173366384_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:F-43m,id:mp-16364} |
| RD_741178816858_000 | computation | Reference Data From Materials Project: {formula:HfInCu2,spaceGroup:Fm-3m,id:mp-600125} |
| RD_741179814076_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-760509} |
| RD_741209191017_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAu3(CN)6,spaceGroup:P6_3/mmc,id:mp-571248} |
| RD_741216286557_000 | computation | Reference Data From Materials Project: {formula:Ca3SnS5,spaceGroup:P6_3cm,id:mp-866509} |
| RD_741235528727_000 | computation | Reference Data From Materials Project: {formula:Lu2O3,spaceGroup:P-3m1,id:mp-13068} |
| RD_741242713481_000 | experiment | Experimental data collected from reference material at the University of Minnesota. No source given in reference. |
| RD_741250506037_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Imma,id:mp-763433} |
| RD_741259572138_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_741262731997_000 | computation | Reference Data From Materials Project: {formula:MnGaPt,spaceGroup:P6_3/mmc,id:mp-569151} |
| RD_741270329152_000 | computation | Reference Data From Materials Project: {formula:K2(NbCl3)3,spaceGroup:C2/m,id:mp-28501} |
| RD_741275024900_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:Pcab,id:mp-30024} |
| RD_741292594255_000 | computation | Reference Data From Materials Project: {formula:Hf6Co16Ge7,spaceGroup:Fm-3m,id:mp-672657} |
| RD_741295121724_000 | computation | Reference Data From Materials Project: {formula:NaSbSe2,spaceGroup:I4_1/amd,id:mp-33333} |
| RD_741316871718_000 | computation | Reference Data From Materials Project: {formula:Li6Cr2O7,spaceGroup:P2/c,id:mp-770871} |
| RD_741357293302_000 | computation | Reference Data From Materials Project: {formula:Cs3Sm(PS4)2,spaceGroup:P2_1/c,id:mp-572833} |
| RD_741357989419_000 | computation | Reference Data From Materials Project: {formula:VZn3,spaceGroup:Pm-3m,id:mp-11578} |
| RD_741365531803_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_020865377514_000 and ClusterEnergyAndForces_3atom_Si__TE_020865377514_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_741368195040_000 | computation | Reference Data From Materials Project: {formula:ThSnPd2,spaceGroup:Fm-3m,id:mp-865677} |
| RD_741381705082_000 | computation | CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_741396002476_000 | computation | NO in AFLOW crystal prototype AB2_cI36_204_d_g (NO2 (Modern)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_741410896635_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_741417452489_000 | computation | Reference Data From Materials Project: {formula:RbEr3F10,spaceGroup:P6_3mc,id:mp-555932} |
| RD_741426211663_000 | computation | Reference Data From Materials Project: {formula:Mg3N2,spaceGroup:Ia3,id:mp-1559} |
| RD_741430553029_000 | computation | Reference Data From Materials Project: {formula:V5Ge3,spaceGroup:P6_3/mcm,id:mp-20916} |
| RD_741460666185_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:Pbcn,id:mp-752402} |
| RD_741466575334_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851256} |
| RD_741478285275_000 | computation | Reference Data From Materials Project: {formula:K2CoF4,spaceGroup:I4/mmm,id:mp-557427} |
| RD_741480361654_000 | computation | Reference Data From Materials Project: {formula:Li2V3CoO8,spaceGroup:P1,id:mp-774950} |
| RD_741484695243_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P-1,id:mp-540463} |
| RD_741500873621_000 | computation | Reference Data From Materials Project: {formula:GaSi2As(H3C)8,spaceGroup:P-1,id:mp-568873} |
| RD_741536810398_000 | computation | Reference Data From Materials Project: {formula:Si3Bi2O9,spaceGroup:P6_3/m,id:mp-558672} |
| RD_741539552174_000 | computation | Reference Data From Materials Project: {formula:ZrRh,spaceGroup:Pm-3m,id:mp-2808} |
| RD_741554648267_000 | computation | Reference Data From Materials Project: {formula:Mn5(SeO3)8,spaceGroup:P-1,id:mp-776755} |
| RD_741563767126_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:P-1,id:mp-864891} |
| RD_741577473166_000 | computation | Reference Data From Materials Project: {formula:Na3YBr6,spaceGroup:P2_1/c,id:mp-29080} |
| RD_741577777567_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:Pc,id:mp-764705} |
| RD_741593311986_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:R-3m,id:mp-2700} |
| RD_741615706328_000 | computation | Reference Data From Materials Project: {formula:Cd2Re2O7,spaceGroup:Fd-3m,id:mp-16783} |
| RD_741676949275_000 | computation | Reference Data From Materials Project: {formula:Sb3Rh,spaceGroup:Im3,id:mp-2395} |
| RD_741687661048_000 | computation | Reference Data From Materials Project: {formula:NpAs2,spaceGroup:P4/nmm,id:mp-19867} |
| RD_741699364693_000 | computation | Reference Data From Materials Project: {formula:CsMo3Br3Cl4,spaceGroup:P31c,id:mp-581922} |
| RD_741701199841_000 | computation | Reference Data From Materials Project: {formula:Sr3CrN3,spaceGroup:P6_3/m,id:mp-12906} |
| RD_741722862468_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_741725793923_000 | computation | Reference Data From Materials Project: {formula:Cs3Au2Br11,spaceGroup:P2_1/c,id:mp-569984} |
| RD_741747309826_000 | computation | Reference Data From Materials Project: {formula:La7Mn8O23,spaceGroup:Pm,id:mp-763886} |
| RD_741754493090_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_741757549479_000 | computation | Reference Data From Materials Project: {formula:BaTa2O6,spaceGroup:P1,id:mp-676339} |
| RD_741763717045_000 | computation | Reference Data From Materials Project: {formula:B5W2,spaceGroup:P6_3/mmc,id:mp-570938} |
| RD_741777099812_000 | computation | Reference Data From Materials Project: {formula:K2Cr2O7,spaceGroup:C2/m,id:mp-704810} |
| RD_741779916997_000 | computation | Reference Data From Materials Project: {formula:KRb2VF6,spaceGroup:Fm-3m,id:mp-557411} |
| RD_741798686039_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P2_1/c,id:mp-542605} |
| RD_741825895324_000 | computation | Reference Data From Materials Project: {formula:CaSmRh2,spaceGroup:Fm-3m,id:mp-866280} |
| RD_741849486064_000 | computation | Reference Data From Materials Project: {formula:Dy2NiIr,spaceGroup:Fm-3m,id:mp-864886} |
| RD_741851287524_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:P2/c,id:mp-752426} |
| RD_741880684596_000 | computation | Reference Data From Materials Project: {formula:Pr(WO4)2,spaceGroup:P-1,id:mp-25655} |
| RD_741891204310_000 | computation | Reference Data From Materials Project: {formula:Lu2AlOs,spaceGroup:Fm-3m,id:mp-865463} |
| RD_741895335225_000 | computation | Reference Data From Materials Project: {formula:FeSn,spaceGroup:P6/mmm,id:mp-21260} |
| RD_741914676374_000 | computation | Reference Data From Materials Project: {formula:EuNa2Cl5,spaceGroup:Pcmn,id:mp-617407} |
| RD_741920742794_000 | computation | CoTi 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_741921598891_000 | computation | Reference Data From Materials Project: {formula:CaTa2Tl,spaceGroup:F-43m,id:mp-631411} |
| RD_741923076996_000 | computation | Reference Data From Materials Project: {formula:KCdCu7Se2Cl9O8,spaceGroup:P6_3/mmc,id:mp-553914} |
| RD_741947772070_000 | computation | Reference Data From Materials Project: {formula:LaGa3Pd2,spaceGroup:P6/mmm,id:mp-21201} |
| RD_741950932283_000 | computation | Reference Data From Materials Project: {formula:Mn2H2SO6,spaceGroup:C2/c,id:mp-633442} |
| RD_741955595574_000 | computation | Reference Data From Materials Project: {formula:WSCl4,spaceGroup:P2_1/c,id:mp-572970} |
| RD_741975001468_000 | computation | Reference Data From Materials Project: {formula:Ni2PdSe2,spaceGroup:I4/mmm,id:mp-569983} |
| RD_741981504747_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:P-3m1,id:mp-7891} |
| RD_741983277690_000 | computation | Reference Data From Materials Project: {formula:K2Ni12As7,spaceGroup:P-6,id:mp-541810} |
| RD_741987638558_000 | computation | Reference Data From Materials Project: {formula:K3NbAs2O9,spaceGroup:Pmcn,id:mp-560208} |
| RD_741989227405_000 | computation | Reference Data From Materials Project: {formula:In,spaceGroup:Fm-3m,id:mp-85} |
| RD_741997931797_000 | computation | Reference Data From Materials Project: {formula:SbBr(OF3)2,spaceGroup:P2/c,id:mp-572526} |
| RD_742000905997_000 | computation | Reference Data From Materials Project: {formula:CsSi2HO5,spaceGroup:Pnma,id:mp-557780} |
| RD_742008775064_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_322,id:mp-559091} |
| RD_742010956373_000 | computation | Reference Data From Materials Project: {formula:Sm25Ni49P33,spaceGroup:P-6m2,id:mp-680451} |
| RD_742023409975_000 | computation | Reference Data From Materials Project: {formula:Er2C(NO)2,spaceGroup:P-3m1,id:mp-6574} |
| RD_742028934269_000 | computation | Reference Data From Materials Project: {formula:Y2ReC2,spaceGroup:Pmnb,id:mp-21003} |
| RD_742055725727_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe,spaceGroup:Fd-3m,id:mp-17682} |
| RD_742068262701_000 | computation | Reference Data From Materials Project: {formula:BaBiBO4,spaceGroup:Pmnb,id:mp-559186} |
| RD_742094145576_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:Pn2_1a,id:mp-779729} |
| RD_742105454123_000 | computation | Reference Data From Materials Project: {formula:Li3VO4,spaceGroup:P2_1nm,id:mp-19219} |
| RD_742107467884_000 | computation | Reference Data From Materials Project: {formula:Dy2MoO6,spaceGroup:C2/c,id:mp-542476} |
| RD_742122523201_000 | computation | Reference Data From Materials Project: {formula:EuP5O14,spaceGroup:P2_1/c,id:mp-566534} |
| RD_742127747916_000 | computation | Reference Data From Materials Project: {formula:SrSi2(BO4)2,spaceGroup:Pmnb,id:mp-6032} |
| RD_742133331306_000 | computation | Reference Data From Materials Project: {formula:Na3VS3O,spaceGroup:Pnma,id:mp-637389} |
| RD_742142499335_000 | computation | Reference Data From Materials Project: {formula:EuNaO2,spaceGroup:R-3m,id:mp-780415} |
| RD_742144348503_000 | computation | Reference Data From Materials Project: {formula:ScAlAg2,spaceGroup:Fm-3m,id:mp-31169} |
| RD_742154243698_000 | computation | Reference Data From Materials Project: {formula:Ba3In(BO2)9,spaceGroup:P6_3/m,id:mp-556038} |
| RD_742161491996_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)2,spaceGroup:Cc,id:mp-772681} |
| RD_742182802923_000 | computation | Reference Data From Materials Project: {formula:Sm3GaC,spaceGroup:Pm-3m,id:mp-10602} |
| RD_742185878267_000 | computation | Reference Data From Materials Project: {formula:ErPd,spaceGroup:Pm-3m,id:mp-851} |
| RD_742204742159_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:C2/c,id:mp-626268} |
| RD_742227467044_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P4_12_12,id:mp-7812} |
| RD_742229482886_000 | computation | Reference Data From Materials Project: {formula:ScTaO4,spaceGroup:P2/c,id:mp-558781} |
| RD_742231394714_000 | computation | Reference Data From Materials Project: {formula:ZnAu,spaceGroup:Pm-3m,id:mp-1684} |
| RD_742235695760_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_742256835582_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6_3/mmc,id:mp-46} |
| RD_742259143189_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229} |
| RD_742273554493_000 | computation | Reference Data From Materials Project: {formula:V2Cd2O7,spaceGroup:C2/m,id:mp-18740} |
| RD_742281620780_000 | computation | Reference Data From Materials Project: {formula:Ga2IrRh,spaceGroup:Fm-3m,id:mp-865743} |
| RD_742285262046_000 | computation | Reference Data From Materials Project: {formula:LaVO3,spaceGroup:Pm-3m,id:mp-19053} |
| RD_742295205558_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_742305015315_000 | computation | Reference Data From Materials Project: {formula:Ba3(YI6)2,spaceGroup:P2_1/c,id:mp-776463} |
| RD_742305434323_000 | computation | Reference Data From Materials Project: {formula:KBa2(PO3)5,spaceGroup:Pc,id:mp-560320} |
| RD_742308243880_000 | computation | Reference Data From Materials Project: {formula:Li3TiPCO7,spaceGroup:P2_1/m,id:mp-25462} |
| RD_742312057320_000 | computation | SiTi in AFLOW crystal prototype A2B_oF48_70_h_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_742318674672_000 | computation | Reference Data From Materials Project: {formula:Ca2HN,spaceGroup:Fd-3m,id:mp-24119} |
| RD_742329075275_000 | computation | Reference Data From Materials Project: {formula:Eu2CoO4,spaceGroup:I4/mmm,id:mp-770606} |
| RD_742352263885_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:P6_3/mmc,id:mp-569526} |
| RD_742376744696_000 | computation | Reference Data From Materials Project: {formula:Mn3InC,spaceGroup:Pm-3m,id:mp-21058} |
| RD_742442060988_000 | computation | Reference Data From Materials Project: {formula:UN,spaceGroup:Fm-3m,id:mp-1865} |
| RD_742473636266_000 | computation | Cl in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_742531137302_000 | computation | Reference Data From Materials Project: {formula:Ba8Cu8O19,spaceGroup:P1,id:mp-766404} |
| RD_742534302212_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_742546300769_000 | computation | Reference Data From Materials Project: {formula:ScSnPt,spaceGroup:P-62c,id:mp-18198} |
| RD_742564114808_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-850236} |
| RD_742576685537_000 | computation | Reference Data From Materials Project: {formula:Pr3S4,spaceGroup:I-43d,id:mp-1449} |
| RD_742579864894_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625404} |
| RD_742587325572_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_742592086905_000 | computation | Reference Data From Materials Project: {formula:CaCuF4,spaceGroup:I4/mcm,id:mp-12266} |
| RD_742608736285_000 | computation | Reference Data From Materials Project: {formula:SbXe2F9,spaceGroup:Cc,id:mp-29904} |
| RD_742621847601_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-626161} |
| RD_742680483806_000 | computation | Reference Data From Materials Project: {formula:PuNi2,spaceGroup:Fd-3m,id:mp-30803} |
| RD_742703088520_000 | computation | Reference Data From Materials Project: {formula:In2WO6,spaceGroup:P2_12_12_1,id:mp-771390} |
| RD_742718179526_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnO3,spaceGroup:C2/c,id:mp-17911} |
| RD_742738152990_000 | computation | Reference Data From Materials Project: {formula:UTl3,spaceGroup:Pm-3m,id:mp-21844} |
| RD_742746359848_000 | computation | Reference Data From Materials Project: {formula:KMnPO4,spaceGroup:P-1,id:mp-566456} |
| RD_742764497239_000 | computation | Reference Data From Materials Project: {formula:Sc2CoIr,spaceGroup:Fm-3m,id:mp-862712} |
| RD_742815316598_000 | computation | Reference Data From Materials Project: {formula:KH3F4,spaceGroup:R-3c,id:mp-29331} |
| RD_742821538986_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_742821818600_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:I-43d,id:mp-567337} |
| RD_742832835472_000 | computation | Reference Data From Materials Project: {formula:Li7Si2CuO8,spaceGroup:C2/m,id:mp-867601} |
| RD_742835090840_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_088231830433_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088231830433_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_742852094901_000 | computation | Reference Data From Materials Project: {formula:Zn3(PO4)2,spaceGroup:P2_1/c,id:mp-553958} |
| RD_742852978641_000 | computation | Reference Data From Materials Project: {formula:CrF3,spaceGroup:R-3c,id:mp-560338} |
| RD_742876128717_000 | computation | Reference Data From Materials Project: {formula:Mn3Ge,spaceGroup:Pm-3m,id:mp-20139} |
| RD_742911074175_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd,spaceGroup:Pa3,id:mp-1356} |
| RD_742914069082_000 | computation | Reference Data From Materials Project: {formula:BaIn2,spaceGroup:Imma,id:mp-22141} |
| RD_742917670649_000 | computation | Reference Data From Materials Project: {formula:CsVH24(SO10)2,spaceGroup:Pa3,id:mp-744223} |
| RD_742933000055_000 | computation | Reference Data From Materials Project: {formula:Li3Mn7O16,spaceGroup:R3m,id:mp-770710} |
| RD_742942263689_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:Cmce,id:mp-851017} |
| RD_743014348869_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-779268} |
| RD_743053256518_000 | computation | Reference Data From Materials Project: {formula:Li5(NbS2)7,spaceGroup:C2/c,id:mp-767171} |
| RD_743056812104_000 | computation | Reference Data From Materials Project: {formula:RbNd(WO4)2,spaceGroup:C2/c,id:mp-565854} |
| RD_743098749760_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2F7,spaceGroup:Cc,id:mp-764189} |
| RD_743102062681_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pb2_1a,id:mp-868598} |
| RD_743105165004_000 | computation | Reference Data From Materials Project: {formula:ZnTe2O5,spaceGroup:P4_2/nbc,id:mp-779698} |