An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_272242125355_000 | computation | Reference Data From Materials Project: {formula:Cd6Sb5,spaceGroup:R-3c,id:mp-669510} |
| RD_272245834708_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_489387888688_000 and ClusterEnergyAndForces_4atom_Si__TE_489387888688_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_272248483047_000 | computation | Reference Data From Materials Project: {formula:V(SeO3)2,spaceGroup:P4cc,id:mp-622170} |
| RD_272262287141_000 | computation | Reference Data From Materials Project: {formula:LiSn4Rh,spaceGroup:I4/mcm,id:mp-16648} |
| RD_272262583766_000 | computation | Reference Data From Materials Project: {formula:V3B2,spaceGroup:P4/mbm,id:mp-2091} |
| RD_272267435276_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P2_1/c,id:mp-849421} |
| RD_272269036347_000 | computation | Reference Data From Materials Project: {formula:CdO2,spaceGroup:Pa3,id:mp-2310} |
| RD_272276839336_000 | computation | Reference Data From Materials Project: {formula:NiF2,spaceGroup:P4_2/mnm,id:mp-559798} |
| RD_272302176855_000 | computation | Reference Data From Materials Project: {formula:CoH14C10(N4O)2,spaceGroup:C2/m,id:mp-743913} |
| RD_272303707490_000 | computation | Reference Data From Materials Project: {formula:KFeO2,spaceGroup:C2/m,id:mp-765271} |
| RD_272329453959_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_272335403899_000 | computation | Reference Data From Materials Project: {formula:Zr5Sb3,spaceGroup:P6_3/mcm,id:mp-2649} |
| RD_272339894418_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R-3,id:mp-762632} |
| RD_272343453826_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-781619} |
| RD_272346698661_000 | computation | Reference Data From Materials Project: {formula:ZrFe2,spaceGroup:Fd-3m,id:mp-1718} |
| RD_272359138664_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:Pbcn,id:mp-752408} |
| RD_272383397156_000 | computation | Reference Data From Materials Project: {formula:YbB6,spaceGroup:Pm-3m,id:mp-419} |
| RD_272384907481_000 | computation | Reference Data From Materials Project: {formula:Sm2RuIr,spaceGroup:Fm-3m,id:mp-867859} |
| RD_272415649437_000 | computation | Reference Data From Materials Project: {formula:KFeTc2,spaceGroup:F-43m,id:mp-631396} |
| RD_272435649424_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_615549475706_000 and ClusterEnergyAndForces_3atom_Si__TE_615549475706_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_272446750024_000 | computation | Reference Data From Materials Project: {formula:PWO5,spaceGroup:P2_1cn,id:mp-32540} |
| RD_272450628724_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_272486386807_000 | computation | Reference Data From Materials Project: {formula:MnPbO3,spaceGroup:C2/c,id:mp-542983} |
| RD_272495713065_000 | computation | Reference Data From Materials Project: {formula:U5Re5Si9,spaceGroup:P6_3/m,id:mp-5599} |
| RD_272517899192_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)4,spaceGroup:Pnam,id:mp-540301} |
| RD_272519857018_000 | computation | Reference Data From Materials Project: {formula:EuZn13,spaceGroup:Fm-3c,id:mp-669703} |
| RD_272522141624_000 | computation | FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_272525398992_000 | computation | KNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_272526477670_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_272527425005_000 | computation | Reference Data From Materials Project: {formula:PrBPt3,spaceGroup:P4mm,id:mp-11596} |
| RD_272538702185_000 | computation | Reference Data From Materials Project: {formula:NaBS2,spaceGroup:R-3c,id:mp-15011} |
| RD_272540320350_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P6_3/mmc,id:mp-10662} |
| RD_272547408603_000 | computation | Reference Data From Materials Project: {formula:Lu6TeO12,spaceGroup:R-3,id:mp-755804} |
| RD_272584282871_000 | computation | Reference Data From Materials Project: {formula:Ta2Tl4Se11,spaceGroup:P-1,id:mp-542140} |
| RD_272605526582_000 | computation | Reference Data From Materials Project: {formula:Li2FeCuO4,spaceGroup:Imma,id:mp-773313} |
| RD_272625359625_000 | computation | Reference Data From Materials Project: {formula:Hg2SO4,spaceGroup:P2/c,id:mp-7461} |
| RD_272646751792_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_272662792224_000 | computation | Reference Data From Materials Project: {formula:Pm2AgSn,spaceGroup:Fm-3m,id:mp-862990} |
| RD_272667083939_000 | computation | Reference Data From Materials Project: {formula:Ba2GeO4,spaceGroup:P2_1/c,id:mp-752730} |
| RD_272667576343_000 | computation | Reference Data From Materials Project: {formula:CoBi2SO7,spaceGroup:Pmca,id:mp-616079} |
| RD_272690041636_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:I4/mmm,id:mp-715262} |
| RD_272731803126_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_272744691464_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_272758364292_000 | computation | Reference Data From Materials Project: {formula:PaGa3,spaceGroup:Pm-3m,id:mp-861982} |
| RD_272760706541_000 | computation | Reference Data From Materials Project: {formula:InHgW2,spaceGroup:Fm-3m,id:mp-631431} |
| RD_272761220442_000 | computation | Reference Data From Materials Project: {formula:TiCu3,spaceGroup:Pmnm,id:mp-12546} |
| RD_272762361540_000 | computation | Reference Data From Materials Project: {formula:V2Ni2O7,spaceGroup:P2_1/c,id:mp-557404} |
| RD_272777215702_000 | computation | Reference Data From Materials Project: {formula:HoTiSi,spaceGroup:P4/nmm,id:mp-22274} |
| RD_272826374646_000 | computation | Reference Data From Materials Project: {formula:ZrInNi2,spaceGroup:Fm-3m,id:mp-20744} |
| RD_272830253618_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-850071} |
| RD_272844005790_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2ZnO9,spaceGroup:P-3m1,id:mp-7249} |
| RD_272848107521_000 | computation | Reference Data From Materials Project: {formula:Pr3Sn5Au6,spaceGroup:Pmmn,id:mp-867370} |
| RD_272857968658_000 | computation | Reference Data From Materials Project: {formula:Be2CuPt,spaceGroup:Fm-3m,id:mp-865869} |
| RD_272880739305_000 | computation | Reference Data From Materials Project: {formula:K2HgS2,spaceGroup:Pmab,id:mp-28859} |
| RD_272881371130_000 | computation | Reference Data From Materials Project: {formula:SiCuO3,spaceGroup:R-3,id:mp-556982} |
| RD_272887624237_000 | computation | Reference Data From Materials Project: {formula:ZrS2,spaceGroup:P-3m1,id:mp-1186} |
| RD_272893480473_000 | computation | Reference Data From Materials Project: {formula:TmTc2W,spaceGroup:Fm-3m,id:mp-865250} |
| RD_272896399994_000 | computation | Reference Data From Materials Project: {formula:U(BiO3)2,spaceGroup:P-3m1,id:mp-548598} |
| RD_272901013953_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(SO4)2,spaceGroup:Pbca,id:mp-853225} |
| RD_272911859428_000 | computation | Reference Data From Materials Project: {formula:V6O13,spaceGroup:Fmmm,id:mp-566482} |
| RD_272915626903_000 | computation | Reference Data From Materials Project: {formula:ThTl,spaceGroup:Pmab,id:mp-542382} |
| RD_272916298818_000 | computation | Reference Data From Materials Project: {formula:MgCuP,spaceGroup:Pmnb,id:mp-7352} |
| RD_272942406393_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_272958906282_000 | computation | Reference Data From Materials Project: {formula:Mg3Sn,spaceGroup:P6_3/m,id:mp-643067} |
| RD_272965874795_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P-3m1,id:mp-27629} |
| RD_273022499357_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_273022531537_000 | computation | Reference Data From Materials Project: {formula:CdGeP2,spaceGroup:Fm-3m,id:mp-16268} |
| RD_273034591458_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:C2/m,id:mp-627151} |
| RD_273068072806_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ga,spaceGroup:Fm-3m,id:mp-867145} |
| RD_273115548104_000 | computation | Reference Data From Materials Project: {formula:BaY2Br8,spaceGroup:C2/c,id:mp-754116} |
| RD_273116885443_000 | computation | Reference Data From Materials Project: {formula:CsCr5S8,spaceGroup:C2/m,id:mp-540569} |
| RD_273125047144_000 | computation | Reference Data From Materials Project: {formula:LiNb3(Bi2O7)2,spaceGroup:C2/c,id:mp-559052} |
| RD_273129210307_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:R-3c,id:mp-14787} |
| RD_273146656417_000 | computation | Reference Data From Materials Project: {formula:SmAsO4,spaceGroup:P2_1/c,id:mp-754876} |
| RD_273149727381_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:Fd-3m,id:mp-903} |
| RD_273151283531_000 | computation | Reference Data From Materials Project: {formula:NdB2Rh3,spaceGroup:P6/mmm,id:mp-3055} |
| RD_273156117539_000 | computation | Kr 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_273188997260_000 | computation | Reference Data From Materials Project: {formula:V6O13,spaceGroup:Cmcm,id:mp-715617} |
| RD_273203923843_000 | computation | Reference Data From Materials Project: {formula:Hg2C2N2O,spaceGroup:Pmcn,id:mp-560574} |
| RD_273204074709_000 | computation | Reference Data From Materials Project: {formula:TeRuSe,spaceGroup:F-43m,id:mp-631381} |
| RD_273211791572_000 | computation | Reference Data From Materials Project: {formula:Cs2RbYF6,spaceGroup:Fm-3m,id:mp-7886} |
| RD_273237924282_000 | computation | Cs in AFLOW crystal prototype A_tI4_141_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_273267644225_000 | computation | Reference Data From Materials Project: {formula:K3Mo12PO40,spaceGroup:Pn-3m,id:mp-579015} |
| RD_273295129296_000 | computation | Reference Data From Materials Project: {formula:BiAsO4,spaceGroup:I4_1/a,id:mp-561068} |
| RD_273311951303_000 | computation | Reference Data From Materials Project: {formula:ZrSi2Cu,spaceGroup:P4/nmm,id:mp-19953} |
| RD_273334047267_000 | computation | Reference Data From Materials Project: {formula:KNd2CuS4,spaceGroup:Cmcm,id:mp-11603} |
| RD_273336214166_000 | computation | Reference Data From Materials Project: {formula:EuLiH3,spaceGroup:Pm-3m,id:mp-541365} |
| RD_273343364210_000 | computation | Reference Data From Materials Project: {formula:CaZnSi3O8,spaceGroup:P-1,id:mp-554905} |
| RD_273356599654_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:P6_3mc,id:mp-567290} |
| RD_273362594344_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:C2/c,id:mp-540098} |
| RD_273428764255_000 | computation | Reference Data From Materials Project: {formula:NdCuS2,spaceGroup:P2_1/c,id:mp-10495} |
| RD_273443457957_000 | computation | Reference Data From Materials Project: {formula:La3Si2BO10,spaceGroup:Pbca,id:mp-773117} |
| RD_273452999185_000 | computation | Reference Data From Materials Project: {formula:SrCrO3,spaceGroup:Pm-3m,id:mp-24914} |
| RD_273455663615_000 | computation | Reference Data From Materials Project: {formula:Ta3Sn,spaceGroup:Pm-3n,id:mp-30871} |
| RD_273471382853_000 | computation | Reference Data From Materials Project: {formula:HoCo3B2,spaceGroup:P6/mmm,id:mp-5313} |
| RD_273474138559_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:P-3m1,id:mp-696114} |
| RD_273478305976_000 | computation | Reference Data From Materials Project: {formula:Fe2PClO4,spaceGroup:C2/c,id:mp-565945} |
| RD_273491030863_000 | computation | Reference Data From Materials Project: {formula:Pm2SiNi,spaceGroup:Fm-3m,id:mp-866209} |
| RD_273510646498_000 | computation | Reference Data From Materials Project: {formula:MoPCl9,spaceGroup:P-1,id:mp-23397} |
| RD_273532062266_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_3,id:mp-767097} |
| RD_273551577998_000 | computation | Reference Data From Materials Project: {formula:Li2AgF6,spaceGroup:P4_2/mnm,id:mp-765413} |
| RD_273581916675_000 | computation | Reference Data From Materials Project: {formula:RbH3(SO4)2,spaceGroup:P2_1/c,id:mp-733612} |
| RD_273597249856_000 | computation | Reference Data From Materials Project: {formula:La8Ni4O17,spaceGroup:C2,id:mp-565307} |
| RD_273624139595_000 | computation | Reference Data From Materials Project: {formula:SrH9ClO5,spaceGroup:P-1,id:mp-541339} |
| RD_273624525581_000 | computation | Reference Data From Materials Project: {formula:K2NaCa2TiSi7HO20,spaceGroup:P-1,id:mp-720410} |
| RD_273638616540_000 | computation | Reference Data From Materials Project: {formula:Yb2Fe3O7,spaceGroup:P6_3/mmc,id:mp-19064} |
| RD_273660091218_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2HO9,spaceGroup:P2_1/m,id:mp-780931} |
| RD_273681372381_000 | computation | Reference Data From Materials Project: {formula:PI2,spaceGroup:P-1,id:mp-29443} |
| RD_273694711240_000 | computation | Reference Data From Materials Project: {formula:ScAgSe2,spaceGroup:P-3m1,id:mp-12908} |
| RD_273696466458_000 | computation | Reference Data From Materials Project: {formula:Pu2Pt,spaceGroup:P2_1/m,id:mp-615820} |
| RD_273716757580_000 | computation | Reference Data From Materials Project: {formula:Ag2GeO4,spaceGroup:Fddd,id:mp-755127} |
| RD_273727644211_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti3Ge4,spaceGroup:Pnam,id:mp-21712} |
| RD_273734242410_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-600029} |
| RD_273735512566_000 | computation | Reference Data From Materials Project: {formula:VFe2Sn,spaceGroup:Fm-3m,id:mp-636359} |
| RD_273741459487_000 | computation | Reference Data From Materials Project: {formula:YbSnPd,spaceGroup:Pmnb,id:mp-3204} |
| RD_273752408265_000 | computation | Reference Data From Materials Project: {formula:LiCo5(P2O7)4,spaceGroup:P-1,id:mp-585224} |
| RD_273752878905_000 | computation | Reference Data From Materials Project: {formula:Tb5NiPb3,spaceGroup:P6_3/mcm,id:mp-640444} |
| RD_273761798336_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:Fm-3m,id:mp-1029} |
| RD_273764564828_000 | computation | Reference Data From Materials Project: {formula:Co2Bi11O20,spaceGroup:P1,id:mp-690537} |
| RD_273764771070_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_496076401087_000 and ClusterEnergyAndForces_5atom_Si__TE_496076401087_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_273770763886_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-34978} |
| RD_273776681561_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_273784673359_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_273785568505_000 | computation | Reference Data From Materials Project: {formula:Na5CrO4,spaceGroup:Pbca,id:mp-780916} |
| RD_273785794506_000 | computation | Reference Data From Materials Project: {formula:LiNi2OF3,spaceGroup:P-3m1,id:mp-765808} |
| RD_273802890656_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P2_12_12_1,id:mp-868285} |
| RD_273809302490_000 | computation | Reference Data From Materials Project: {formula:LiCo3OF5,spaceGroup:P1,id:mp-851033} |
| RD_273822307328_000 | computation | Reference Data From Materials Project: {formula:Ca4As7Ir8,spaceGroup:P2_1/m,id:mp-31234} |
| RD_273857940304_000 | computation | Reference Data From Materials Project: {formula:Co(SbO3)2,spaceGroup:P4_2/mnm,id:mp-24845} |
| RD_273868822128_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:P1,id:mp-780737} |
| RD_273869341561_000 | computation | Reference Data From Materials Project: {formula:NaAs4BrO6,spaceGroup:Pmcn,id:mp-559786} |
| RD_273877386014_000 | computation | Reference Data From Materials Project: {formula:Bi4Rh,spaceGroup:Ia-3d,id:mp-30467} |
| RD_273881187589_000 | computation | Reference Data From Materials Project: {formula:LiMn4(BO3)4,spaceGroup:P-1,id:mp-850920} |
| RD_273888291404_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:I4/mcm,id:mp-567826} |
| RD_273890808627_000 | computation | Reference Data From Materials Project: {formula:Ca5(SiN3)2,spaceGroup:C2/c,id:mp-571333} |
| RD_273896334984_000 | computation | Reference Data From Materials Project: {formula:Cr3GaN,spaceGroup:Pm-3m,id:mp-3000} |
| RD_273962213455_000 | computation | Reference Data From Materials Project: {formula:ErH2,spaceGroup:Fm-3m,id:mp-24192} |
| RD_273977247957_000 | computation | Reference Data From Materials Project: {formula:V5Sb4,spaceGroup:I4/m,id:mp-30536} |
| RD_273978037470_000 | computation | Reference Data From Materials Project: {formula:NdTlS2,spaceGroup:R-3m,id:mp-3664} |
| RD_273978241003_000 | computation | Reference Data From Materials Project: {formula:TiFe(PO4)2,spaceGroup:R3,id:mp-761424} |
| RD_273991098821_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4O9,spaceGroup:P-3c1,id:mp-772151} |
| RD_273999133173_000 | computation | Reference Data From Materials Project: {formula:CaNdMn2O6,spaceGroup:P1,id:mp-744199} |
| RD_273999472781_000 | computation | Reference Data From Materials Project: {formula:KBaFeO3,spaceGroup:Cmce,id:mp-19613} |
| RD_274001557125_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(NiO3)2,spaceGroup:Cmce,id:mp-771806} |
| RD_274001644053_000 | computation | Reference Data From Materials Project: {formula:Mo6PbI14,spaceGroup:Pn3,id:mp-569225} |
| RD_274065594010_000 | computation | Reference Data From Materials Project: {formula:TaAgO3,spaceGroup:R-3c,id:mp-9890} |
| RD_274067609889_000 | computation | Reference Data From Materials Project: {formula:Be2Fe,spaceGroup:P6_3/mmc,id:mp-2225} |
| RD_274089364360_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe3Se7,spaceGroup:P6_3mc,id:mp-567429} |
| RD_274093851103_000 | computation | Reference Data From Materials Project: {formula:NiH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-579895} |
| RD_274108795607_000 | computation | Reference Data From Materials Project: {formula:K2HgO2,spaceGroup:I4/mmm,id:mp-5860} |
| RD_274128653336_000 | computation | Reference Data From Materials Project: {formula:Tl2TeCl6,spaceGroup:Fm-3m,id:mp-27833} |
| RD_274130749704_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:P2_1/c,id:mp-776199} |
| RD_274134370235_000 | computation | Reference Data From Materials Project: {formula:Mn3V2O10,spaceGroup:P-1,id:mp-772479} |
| RD_274143500262_000 | computation | Reference Data From Materials Project: {formula:YNiSb,spaceGroup:F-43m,id:mp-11520} |
| RD_274143762761_000 | computation | Reference Data From Materials Project: {formula:Sr3CuIrO6,spaceGroup:C2/c,id:mp-504867} |
| RD_274163014365_000 | computation | Reference Data From Materials Project: {formula:OsO2F3,spaceGroup:Pc,id:mp-557705} |
| RD_274164556878_000 | computation | Reference Data From Materials Project: {formula:AgP2,spaceGroup:P2_1/c,id:mp-8200} |
| RD_274173127130_000 | computation | Reference Data From Materials Project: {formula:TlCdSb,spaceGroup:Pmnb,id:mp-7379} |
| RD_274194322878_000 | computation | Reference Data From Materials Project: {formula:YbMnGe,spaceGroup:Pmnb,id:mp-19878} |
| RD_274216627932_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625318} |
| RD_274219032094_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt,spaceGroup:Pm-3n,id:mp-1232} |
| RD_274227348293_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780504} |
| RD_274248572553_000 | computation | Reference Data From Materials Project: {formula:Co(CuO2)4,spaceGroup:P-1,id:mp-773271} |
| RD_274250699883_000 | computation | Reference Data From Materials Project: {formula:SbXeO2F7,spaceGroup:P2_1/c,id:mp-557823} |
| RD_274255330557_000 | computation | Reference Data From Materials Project: {formula:CsAuCl3,spaceGroup:Pm-3m,id:mp-23026} |
| RD_274272915624_000 | computation | Reference Data From Materials Project: {formula:CsSi3HO7,spaceGroup:P2_12_12_1,id:mp-758180} |
| RD_274298683127_000 | computation | Reference Data From Materials Project: {formula:PaAlRu2,spaceGroup:Fm-3m,id:mp-865149} |
| RD_274308429453_000 | computation | Reference Data From Materials Project: {formula:HgPtO2,spaceGroup:R-3m,id:mp-754538} |
| RD_274324485675_000 | computation | Reference Data From Materials Project: {formula:InPd2Au,spaceGroup:Fm-3m,id:mp-863724} |
| RD_274328428922_000 | computation | Reference Data From Materials Project: {formula:CuSe3Br,spaceGroup:Pncm,id:mp-28741} |
| RD_274360132017_000 | computation | Se in AFLOW crystal prototype A_mP32_14_8e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_274401065182_000 | computation | Reference Data From Materials Project: {formula:Li4MnV(PO4)3,spaceGroup:P-1,id:mp-770136} |
| RD_274401413382_000 | computation | Reference Data From Materials Project: {formula:LiInP2O7,spaceGroup:P2_1,id:mp-8491} |
| RD_274413236549_000 | computation | Reference Data From Materials Project: {formula:Pr3GaC,spaceGroup:Pm-3m,id:mp-8368} |
| RD_274416580435_000 | computation | Reference Data From Materials Project: {formula:Li8MnO6,spaceGroup:P6_3cm,id:mp-771075} |
| RD_274417807278_000 | computation | Reference Data From Materials Project: {formula:Zr7VO16,spaceGroup:Cm,id:mp-767035} |
| RD_274436213849_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_274436449554_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626500} |
| RD_274442266843_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO3)5,spaceGroup:Pc,id:mp-699346} |
| RD_274445588139_000 | computation | Reference Data From Materials Project: {formula:K2Co(SeO3)2,spaceGroup:R-3m,id:mp-19189} |
| RD_274445885386_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Cc,id:mp-705201} |
| RD_274446561731_000 | computation | Reference Data From Materials Project: {formula:Li11Fe6F29,spaceGroup:C2/m,id:mp-776808} |
| RD_274466196262_000 | computation | Reference Data From Materials Project: {formula:CaZn2,spaceGroup:P6_3/mmc,id:mp-13364} |
| RD_274496830073_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P-1,id:mp-764680} |
| RD_274502807919_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeI)2,spaceGroup:Ibmm,id:mp-29955} |
| RD_274521146859_000 | computation | Reference Data From Materials Project: {formula:Cs2MnTe2,spaceGroup:Imcb,id:mp-610744} |
| RD_274546506034_000 | computation | Reference Data From Materials Project: {formula:Li2FeCl4,spaceGroup:P1,id:mp-676752} |
| RD_274552368060_000 | computation | Reference Data From Materials Project: {formula:U3TiSb5,spaceGroup:P6_3/mcm,id:mp-21227} |
| RD_274558975856_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO4)2,spaceGroup:Pc,id:mp-765004} |
| RD_274560266869_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(PO3)5,spaceGroup:P2_1/m,id:mp-684108} |
| RD_274565899838_000 | computation | Reference Data From Materials Project: {formula:K2Zn6O7,spaceGroup:P4_2nm,id:mp-559112} |
| RD_274567851897_000 | computation | Reference Data From Materials Project: {formula:LiZn3,spaceGroup:Fm-3m,id:mp-865907} |
| RD_274573271429_000 | computation | BC 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_274610131787_000 | computation | Reference Data From Materials Project: {formula:NdSiCu,spaceGroup:P6_3/mmc,id:mp-8120} |
| RD_274617535328_000 | computation | Reference Data From Materials Project: {formula:Li(Fe3P2)2,spaceGroup:P-6m2,id:mp-758594} |
| RD_274636200962_000 | computation | Reference Data From Materials Project: {formula:Ca3SnN,spaceGroup:Pm-3m,id:mp-637179} |
| RD_274636731687_000 | computation | Reference Data From Materials Project: {formula:Li3GaF6,spaceGroup:C2/c,id:mp-15558} |
| RD_274661276307_000 | computation | Reference Data From Materials Project: {formula:SrNiSn3,spaceGroup:I4mm,id:mp-30805} |
| RD_274683378592_000 | computation | Reference Data From Materials Project: {formula:LiScPd2,spaceGroup:Fm-3m,id:mp-865184} |
| RD_274684101111_000 | computation | Reference Data From Materials Project: {formula:Lu5Si3B,spaceGroup:P6_3/mcm,id:mp-13234} |
| RD_274685575101_000 | computation | Reference Data From Materials Project: {formula:Cu3Mo2(HO5)2,spaceGroup:P-1,id:mp-863872} |
| RD_274694040819_000 | computation | Reference Data From Materials Project: {formula:Mo3(PO4)4,spaceGroup:P1,id:mp-32089} |
| RD_274698343993_000 | computation | Reference Data From Materials Project: {formula:PrMgPt,spaceGroup:P-62m,id:mp-16644} |
| RD_274727208956_000 | computation | Reference Data From Materials Project: {formula:H6N4O9,spaceGroup:P2_1,id:mp-626354} |
| RD_274735015013_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_100827706558_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_100827706558_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_274740335657_000 | computation | Reference Data From Materials Project: {formula:Zr2HBr2,spaceGroup:C2/m,id:mp-642803} |
| RD_274772356707_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)3,spaceGroup:P2_12_12_1,id:mp-540491} |
| RD_274773194776_000 | computation | CN in AFLOW crystal prototype AB2_tI24_122_d_e (carbo-nitride; C1N2, ICSD #247677). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_274777049761_000 | computation | Reference Data From Materials Project: {formula:Hf2Ni2Sn,spaceGroup:P4/mbm,id:mp-646507} |
| RD_274777913306_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Fm-3m,id:mp-2741} |
| RD_274792259034_000 | computation | Reference Data From Materials Project: {formula:TbBi,spaceGroup:Fm-3m,id:mp-22921} |
| RD_274813852776_000 | computation | Reference Data From Materials Project: {formula:Na(Sm2Se3)4,spaceGroup:I-42d,id:mp-36711} |
| RD_274824529533_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Cm,id:mp-779213} |
| RD_274840145647_000 | computation | Reference Data From Materials Project: {formula:NbCr2,spaceGroup:Fd-3m,id:mp-548} |
| RD_274843690124_000 | computation | Reference Data From Materials Project: {formula:TmMgGa,spaceGroup:P-62m,id:mp-11156} |
| RD_274856555954_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:R-3m,id:mp-541482} |
| RD_274858911954_000 | computation | Reference Data From Materials Project: {formula:ZnIn2O4,spaceGroup:Fd-3m,id:mp-756297} |
| RD_274859227170_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_274860240935_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P31c,id:mp-740731} |
| RD_274873517630_000 | computation | Reference Data From Materials Project: {formula:Ti2MnO4,spaceGroup:Fd-3m,id:mp-566588} |
| RD_274888776354_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Pbcn,id:mp-850068} |
| RD_274922120954_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P-31m,id:mp-754212} |
| RD_274933113399_000 | computation | Reference Data From Materials Project: {formula:LiMn12O24,spaceGroup:P2/c,id:mp-694894} |
| RD_274933310779_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo6(P5O19)2,spaceGroup:P-1,id:mp-622048} |
| RD_274942808539_000 | computation | Reference Data From Materials Project: {formula:UBr5,spaceGroup:P-1,id:mp-29263} |
| RD_274944925860_000 | computation | Reference Data From Materials Project: {formula:SrGeO3,spaceGroup:P-62m,id:mp-555731} |
| RD_274952042416_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_274959470770_000 | computation | Reference Data From Materials Project: {formula:Tl2PtCl6,spaceGroup:Fm-3m,id:mp-27834} |
| RD_274968767515_000 | computation | Reference Data From Materials Project: {formula:PrTlPd,spaceGroup:P-62m,id:mp-669914} |
| RD_275003228739_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:I-42d,id:mp-775232} |
| RD_275011558948_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_275012163737_000 | computation | Reference Data From Materials Project: {formula:K2NaNiF6,spaceGroup:Fm-3m,id:mp-556757} |
| RD_275014694336_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Cmcm,id:mp-777469} |
| RD_275015176405_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:C2/c,id:mp-776711} |
| RD_275016683736_000 | computation | Reference Data From Materials Project: {formula:SrTcO3,spaceGroup:Pm-3m,id:mp-12631} |
| RD_275022224355_000 | computation | Reference Data From Materials Project: {formula:BeCo,spaceGroup:Pm-3m,id:mp-2773} |
| RD_275040454938_000 | computation | Reference Data From Materials Project: {formula:PH4N3,spaceGroup:P2_1/c,id:mp-28892} |
| RD_275053334691_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4P9O32,spaceGroup:P-42_1c,id:mp-761577} |
| RD_275061463835_000 | computation | Reference Data From Materials Project: {formula:CaH12S2(NO5)2,spaceGroup:C2/c,id:mp-758221} |
| RD_275067986708_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:C2,id:mp-626644} |
| RD_275074213867_000 | computation | KNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_275083482536_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_275091603338_000 | computation | Reference Data From Materials Project: {formula:Li7Mn14O32,spaceGroup:R3m,id:mp-761972} |
| RD_275092357676_000 | computation | Reference Data From Materials Project: {formula:MgTa2O6,spaceGroup:P4_2/mnm,id:mp-9650} |
| RD_275108608879_000 | computation | Reference Data From Materials Project: {formula:HfB4Ir3,spaceGroup:P6_3/m,id:mp-13861} |
| RD_275118171880_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3,id:mp-558569} |
| RD_275119600482_000 | computation | Reference Data From Materials Project: {formula:Al2Si3(HO4)3,spaceGroup:P2_1,id:mp-734142} |
| RD_275154187939_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:P2_1/c,id:mp-770446} |
| RD_275179799691_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556000} |
| RD_275209450242_000 | computation | Reference Data From Materials Project: {formula:PHF2,spaceGroup:P2_12_12_1,id:mp-24064} |
| RD_275219256627_000 | computation | Reference Data From Materials Project: {formula:TiV3O8,spaceGroup:Cm,id:mp-849354} |
| RD_275250827009_000 | computation | Reference Data From Materials Project: {formula:Pr2Te4MoO14,spaceGroup:P-1,id:mp-566586} |
| RD_275252851677_000 | computation | Reference Data From Materials Project: {formula:Co11CuO16,spaceGroup:P2/m,id:mp-761492} |
| RD_275256883278_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_275260784374_000 | computation | Reference Data From Materials Project: {formula:Mg3Sc,spaceGroup:P6_3/mmc,id:mp-864937} |
| RD_275300878060_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2O5,spaceGroup:Ccc2,id:mp-756294} |
| RD_275310534991_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P-1,id:mp-765067} |
| RD_275313631770_000 | computation | Reference Data From Materials Project: {formula:Li2AgSn,spaceGroup:F-43m,id:mp-567347} |
| RD_275322913240_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_275326976910_000 | computation | Reference Data From Materials Project: {formula:V2PbO6,spaceGroup:C2/m,id:mp-25146} |
| RD_275354353390_000 | computation | Reference Data From Materials Project: {formula:Th7Co3,spaceGroup:P6_3mc,id:mp-30565} |
| RD_275359489453_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Sn5O16,spaceGroup:P1,id:mp-772511} |
| RD_275370470436_000 | computation | Reference Data From Materials Project: {formula:BaLiP,spaceGroup:P6_3/mmc,id:mp-13277} |
| RD_275399383061_000 | computation | Reference Data From Materials Project: {formula:MnH21C7S3N,spaceGroup:P-1,id:mp-557785} |
| RD_275400646741_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Cu3(SbO8)2,spaceGroup:Cm,id:mp-764385} |
| RD_275427673277_000 | computation | Reference Data From Materials Project: {formula:TbAgPb,spaceGroup:P6_3mc,id:mp-31447} |
| RD_275438985496_000 | computation | Reference Data From Materials Project: {formula:Sc6NiTe2,spaceGroup:P-62m,id:mp-10446} |
| RD_275448710592_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P2_1/c,id:mp-772272} |
| RD_275455081303_000 | computation | Reference Data From Materials Project: {formula:CsSm2CuSe4,spaceGroup:Cmcm,id:mp-16445} |
| RD_275456991388_000 | computation | Reference Data From Materials Project: {formula:K2NaFeO3,spaceGroup:Cmme,id:mp-565329} |
| RD_275465154301_000 | computation | Reference Data From Materials Project: {formula:Ca2CdSn,spaceGroup:Fm-3m,id:mp-861940} |
| RD_275471221510_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_275479408558_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:C2/c,id:mp-770042} |
| RD_275529171447_000 | computation | Reference Data From Materials Project: {formula:Sr3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30517} |
| RD_275541753892_000 | computation | Reference Data From Materials Project: {formula:Ho2Te5O13,spaceGroup:P-1,id:mp-5572} |
| RD_275541968957_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:Cc,id:mp-697784} |
| RD_275543871154_000 | computation | Reference Data From Materials Project: {formula:TmPaRu2,spaceGroup:Fm-3m,id:mp-862777} |
| RD_275562103975_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_275610638651_000 | computation | Reference Data From Materials Project: {formula:Na2PH15O11,spaceGroup:P2_1/c,id:mp-708993} |
| RD_275618217668_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:Pa3,id:mp-20412} |
| RD_275631155025_000 | computation | Reference Data From Materials Project: {formula:MnH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-24824} |
| RD_275633649984_000 | computation | Reference Data From Materials Project: {formula:Na3GdBr6,spaceGroup:P2_1/c,id:mp-619747} |
| RD_275636638744_000 | computation | Reference Data From Materials Project: {formula:RbW3Br7,spaceGroup:C2/c,id:mp-680048} |
| RD_275652142155_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P2_1cn,id:mp-778395} |
| RD_275660220932_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581476} |
| RD_275660463880_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1,id:mp-504341} |
| RD_275661135717_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624399} |
| RD_275662464173_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:Pmcn,id:mp-569322} |
| RD_275666773730_000 | computation | Reference Data From Materials Project: {formula:Mn2N,spaceGroup:Pcnb,id:mp-9981} |
| RD_275675408521_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:C2,id:mp-680380} |
| RD_275725017639_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:I4_1/amd,id:mp-753751} |
| RD_275755119060_000 | computation | Reference Data From Materials Project: {formula:Li4V3FeO10,spaceGroup:P-4m2,id:mp-780819} |
| RD_275796392211_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cr3Co3O16,spaceGroup:Cm,id:mp-763115} |
| RD_275822003758_000 | computation | Reference Data From Materials Project: {formula:SmCuSe2,spaceGroup:P2_1/c,id:mp-11793} |
| RD_275823592688_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:P-3m1,id:mp-625548} |
| RD_275833876024_000 | computation | Reference Data From Materials Project: {formula:YSiPd2,spaceGroup:Pcmn,id:mp-28024} |
| RD_275837724233_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cm,id:mp-780895} |
| RD_275878774442_000 | computation | Reference Data From Materials Project: {formula:Dy2NiIr,spaceGroup:Fm-3m,id:mp-864886} |
| RD_275884144976_000 | computation | Reference Data From Materials Project: {formula:Zr3Sc4O12,spaceGroup:P1,id:mp-674363} |
| RD_275893479392_000 | computation | Reference Data From Materials Project: {formula:BF2,spaceGroup:P2_1/c,id:mp-27864} |
| RD_275893729151_000 | computation | He in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_275932845809_000 | computation | Reference Data From Materials Project: {formula:Cs4U2V2O13,spaceGroup:Pnmm,id:mp-689817} |
| RD_275946248389_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:C2/m,id:mp-758038} |
| RD_275947691027_000 | computation | Reference Data From Materials Project: {formula:CsDyI3,spaceGroup:Pbnm,id:mp-505418} |
| RD_275963075225_000 | computation | Reference Data From Materials Project: {formula:OsC,spaceGroup:P-6m2,id:mp-7142} |
| RD_275963614001_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P3,id:mp-609465} |
| RD_275979461483_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:R-3,id:mp-24920} |
| RD_275992652710_000 | computation | Reference Data From Materials Project: {formula:Na3NiO2,spaceGroup:Icma,id:mp-853152} |
| RD_275994001637_000 | computation | Reference Data From Materials Project: {formula:Lu2AgIr,spaceGroup:Fm-3m,id:mp-866145} |
| RD_275999362475_000 | computation | Reference Data From Materials Project: {formula:Ti4Ga3Ni2,spaceGroup:P-62m,id:mp-30705} |
| RD_276001056877_000 | computation | Reference Data From Materials Project: {formula:Li4CrF6,spaceGroup:P2_1/c,id:mp-769875} |
| RD_276004427245_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_276015901128_000 | computation | Reference Data From Materials Project: {formula:Sc2InAg,spaceGroup:Fm-3m,id:mp-862337} |
| RD_276031642308_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-777090} |
| RD_276039871253_000 | computation | Reference Data From Materials Project: {formula:OsO3F2,spaceGroup:P2_1/c,id:mp-28845} |
| RD_276078816551_000 | computation | Reference Data From Materials Project: {formula:Ca2FeWO6,spaceGroup:Fm-3m,id:mp-19059} |
| RD_276081585918_000 | computation | Reference Data From Materials Project: {formula:SbPt,spaceGroup:P6_3/mmc,id:mp-2845} |
| RD_276093535392_000 | computation | Reference Data From Materials Project: {formula:NaNi3P4H8NO16,spaceGroup:C2/c,id:mp-761432} |
| RD_276094436247_000 | computation | Reference Data From Materials Project: {formula:YbLi2Pb,spaceGroup:Fm-3m,id:mp-866180} |
| RD_276105735165_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P-3m1,id:mp-570081} |
| RD_276106078491_000 | computation | Reference Data From Materials Project: {formula:NdTe2,spaceGroup:P4/nmm,id:mp-2550} |
| RD_276114842167_000 | computation | Reference Data From Materials Project: {formula:CaFe4As3,spaceGroup:Pmcn,id:mp-22640} |
| RD_276121203063_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pnma,id:mp-752693} |
| RD_276127595532_000 | computation | Reference Data From Materials Project: {formula:KGd(PO3)4,spaceGroup:C2/c,id:mp-555598} |
| RD_276130058107_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu9(B3O11)2,spaceGroup:P-1,id:mp-554562} |
| RD_276154973024_000 | computation | Reference Data From Materials Project: {formula:KV(SO4)2,spaceGroup:R-3,id:mp-561691} |
| RD_276180977806_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P2/m,id:mp-764433} |
| RD_276187605786_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO3)2,spaceGroup:C2/c,id:mp-755481} |
| RD_276200949913_000 | computation | Reference Data From Materials Project: {formula:ScZn2Ag,spaceGroup:Fm-3m,id:mp-867109} |
| RD_276204491460_000 | computation | OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i (OTi, ICSD #56694). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_276206204807_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti2O7,spaceGroup:C2/m,id:mp-532384} |
| RD_276215418844_000 | computation | Reference Data From Materials Project: {formula:Mn5(P2O7)4,spaceGroup:P-1,id:mp-540042} |
| RD_276250124705_000 | computation | Reference Data From Materials Project: {formula:Na2Mn2O3,spaceGroup:P4_32_12,id:mp-566788} |
| RD_276257132777_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-780176} |
| RD_276277517329_000 | computation | Reference Data From Materials Project: {formula:ZnCrF6,spaceGroup:R-3,id:mp-35311} |
| RD_276293936044_000 | computation | Reference Data From Materials Project: {formula:BaV2(P2O7)2,spaceGroup:C2/c,id:mp-541274} |
| RD_276308238178_000 | computation | Reference Data From Materials Project: {formula:CaRuO3,spaceGroup:Pbnm,id:mp-20947} |
| RD_276316540514_000 | computation | Reference Data From Materials Project: {formula:Ba3LaCl9,spaceGroup:Pnma,id:mp-771958} |
| RD_276323155528_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3NiO8,spaceGroup:P1,id:mp-771673} |
| RD_276368478873_000 | computation | Reference Data From Materials Project: {formula:YbLaZn2,spaceGroup:Fm-3m,id:mp-865833} |
| RD_276389534245_000 | computation | Reference Data From Materials Project: {formula:K5H(CN2)2,spaceGroup:P4/ncc,id:mp-777297} |
| RD_276398972866_000 | computation | Reference Data From Materials Project: {formula:K29NaHg48,spaceGroup:Pm-3n,id:mp-684037} |
| RD_276401931308_000 | computation | Reference Data From Materials Project: {formula:NaSmHg2,spaceGroup:Fm-3m,id:mp-865108} |
| RD_276408758225_000 | computation | Reference Data From Materials Project: {formula:HoZnRh2,spaceGroup:Fm-3m,id:mp-864624} |
| RD_276422726062_000 | computation | Reference Data From Materials Project: {formula:RbSrP3(HO2)6,spaceGroup:Pnma,id:mp-734123} |
| RD_276454718815_000 | computation | Reference Data From Materials Project: {formula:Li3Co2Si3O10,spaceGroup:Cc,id:mp-764463} |
| RD_276465902685_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_276482591442_000 | computation | Reference Data From Materials Project: {formula:P2Pd3S8,spaceGroup:P-3m1,id:mp-3006} |
| RD_276515668319_000 | computation | Reference Data From Materials Project: {formula:CsU2O6,spaceGroup:R-3,id:mp-562572} |
| RD_276516985342_000 | computation | Reference Data From Materials Project: {formula:BaDyCuTe3,spaceGroup:Cmcm,id:mp-9503} |
| RD_276518398931_000 | computation | Reference Data From Materials Project: {formula:Hg3SeO6,spaceGroup:P3_1,id:mp-754598} |
| RD_276522054241_000 | computation | Reference Data From Materials Project: {formula:LaBiAu2,spaceGroup:Fm-3m,id:mp-867908} |
| RD_276547972853_000 | computation | Reference Data From Materials Project: {formula:CoS,spaceGroup:P6_3/mmc,id:mp-1274} |
| RD_276566393464_000 | computation | Reference Data From Materials Project: {formula:LiMgH3,spaceGroup:R3c,id:mp-23736} |
| RD_276590936857_000 | computation | Reference Data From Materials Project: {formula:Fe3C9Se2O9,spaceGroup:P-1,id:mp-629560} |
| RD_276605450862_000 | computation | Reference Data From Materials Project: {formula:HfSnO3,spaceGroup:R-3,id:mp-776083} |
| RD_276614405134_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:C2/m,id:mp-780907} |
| RD_276619094741_000 | computation | Reference Data From Materials Project: {formula:Li2MnNi3O8,spaceGroup:C2/m,id:mp-762850} |
| RD_276621076296_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:C2/c,id:mp-761567} |
| RD_276627934814_000 | computation | Reference Data From Materials Project: {formula:Fe2B2O5,spaceGroup:P-1,id:mp-19333} |
| RD_276635595958_000 | computation | Reference Data From Materials Project: {formula:Li8TeO6,spaceGroup:R-3,id:mp-760690} |
| RD_276638462287_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:P2_1,id:mp-763381} |
| RD_276641492092_000 | computation | Reference Data From Materials Project: {formula:Na3(W2O3)2,spaceGroup:Im2m,id:mp-699368} |
| RD_276650853045_000 | computation | Reference Data From Materials Project: {formula:Er2IrRh,spaceGroup:Fm-3m,id:mp-861985} |
| RD_276668461794_000 | computation | Reference Data From Materials Project: {formula:Rb2Ag(AsSe2)3,spaceGroup:P2_1/c,id:mp-541916} |
| RD_276671548988_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_276690055286_000 | computation | Reference Data From Materials Project: {formula:Lu2MgAl,spaceGroup:Fm-3m,id:mp-865238} |
| RD_276748544277_000 | computation | Reference Data From Materials Project: {formula:CdB2F8,spaceGroup:Pcab,id:mp-557364} |
| RD_276753461960_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764118} |
| RD_276762334507_000 | computation | Reference Data From Materials Project: {formula:NaAlSi2H2O7,spaceGroup:C2/c,id:mp-676991} |
| RD_276772000164_000 | computation | Reference Data From Materials Project: {formula:EuInPt,spaceGroup:Pmnb,id:mp-21051} |
| RD_276804325614_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CuO3)2,spaceGroup:C2/m,id:mp-849389} |
| RD_276807965466_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2CoO9,spaceGroup:C2/m,id:mp-561599} |
| RD_276830349191_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)2,spaceGroup:C222_1,id:mp-767063} |
| RD_276835915244_000 | computation | Reference Data From Materials Project: {formula:Mg3(MnAl9)2,spaceGroup:Fd-3m,id:mp-684027} |
| RD_276848691700_000 | computation | Reference Data From Materials Project: {formula:Cs2Ca2Be3F12,spaceGroup:P2_13,id:mp-562057} |
| RD_276911197387_000 | computation | Reference Data From Materials Project: {formula:Li3V(Si2O5)3,spaceGroup:Cmce,id:mp-761611} |
| RD_276945313894_000 | computation | Reference Data From Materials Project: {formula:LaSb,spaceGroup:Fm-3m,id:mp-1065} |
| RD_276950457673_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1/c,id:mp-763402} |
| RD_276953481143_000 | computation | Reference Data From Materials Project: {formula:Mn2Co2C,spaceGroup:P4/mmm,id:mp-20441} |
| RD_276962612991_000 | computation | Reference Data From Materials Project: {formula:Tm2RuPd,spaceGroup:Fm-3m,id:mp-865384} |
| RD_276974935601_000 | computation | Sn in AFLOW crystal prototype A_tI2_139_a (alpha-Pa). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_276985170696_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_276988451002_000 | computation | Reference Data From Materials Project: {formula:Nd2NiIr,spaceGroup:Fm-3m,id:mp-864659} |
| RD_277022374018_000 | computation | Reference Data From Materials Project: {formula:EuKO2,spaceGroup:R-3m,id:mp-768949} |
| RD_277026656999_000 | computation | Reference Data From Materials Project: {formula:Pr5B2C5,spaceGroup:P4/ncc,id:mp-571510} |
| RD_277045166385_000 | computation | Reference Data From Materials Project: {formula:U3(HO5)2,spaceGroup:P-1,id:mp-626062} |
| RD_277048663254_000 | computation | Reference Data From Materials Project: {formula:Ca2SbAu,spaceGroup:Fm-3m,id:mp-861950} |
| RD_277062121874_000 | computation | Reference Data From Materials Project: {formula:LiVOF4,spaceGroup:P1,id:mp-764211} |
| RD_277118798630_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P2_1,id:mp-763450} |
| RD_277126881799_000 | computation | Reference Data From Materials Project: {formula:Ca3InP3,spaceGroup:Pmnb,id:mp-614572} |
| RD_277170864403_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_277199055349_000 | computation | B in AFLOW crystal prototype A_tP50_134_a2m2n (T-50 Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_277211889339_000 | computation | Reference Data From Materials Project: {formula:LiGa2Pd,spaceGroup:Fm-3m,id:mp-5159} |
| RD_277233960513_000 | computation | Reference Data From Materials Project: {formula:CdGePH3O7,spaceGroup:P1,id:mp-695422} |
| RD_277241601796_000 | computation | Reference Data From Materials Project: {formula:ThAl3Ni2,spaceGroup:P6/mmm,id:mp-30182} |
| RD_277248310780_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2,id:mp-851281} |
| RD_277250433972_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_277255842373_000 | computation | Reference Data From Materials Project: {formula:RbInAs2O7,spaceGroup:P-1,id:mp-558208} |
| RD_277276523612_000 | computation | Reference Data From Materials Project: {formula:FeP4,spaceGroup:P2_1/c,id:mp-27164} |
| RD_277309722506_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_277325125948_000 | computation | Reference Data From Materials Project: {formula:Lu2Mn2O7,spaceGroup:Fd-3m,id:mp-19153} |
| RD_277357221454_000 | computation | Reference Data From Materials Project: {formula:CeCd2,spaceGroup:P-3m1,id:mp-622107} |
| RD_277379036876_000 | computation | Reference Data From Materials Project: {formula:CsGe,spaceGroup:P-43n,id:mp-1273} |
| RD_277415375089_000 | computation | Reference Data From Materials Project: {formula:Te4Pd9,spaceGroup:P2_1/c,id:mp-29907} |
| RD_277446133445_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_277474710168_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tl, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-972373) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_277520329406_000 | computation | Reference Data From Materials Project: {formula:Ti2CoTc,spaceGroup:Fm-3m,id:mp-862911} |
| RD_277573853266_000 | computation | Reference Data From Materials Project: {formula:SmIn2Ir,spaceGroup:Cmcm,id:mp-21853} |
| RD_277578484387_000 | computation | Reference Data From Materials Project: {formula:RbTeAu,spaceGroup:P6_3/mmc,id:mp-7025} |
| RD_277584068018_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_277597412516_000 | computation | Reference Data From Materials Project: {formula:Na2Al17Si11B7(H3O31)2,spaceGroup:P1,id:mp-534773} |
| RD_277603754033_000 | computation | Reference Data From Materials Project: {formula:Hf2ReOs,spaceGroup:Fm-3m,id:mp-864927} |
| RD_277638600139_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P4/mmm,id:mp-5347} |
| RD_277643927683_000 | computation | Reference Data From Materials Project: {formula:BaCdGaF7,spaceGroup:C2/c,id:mp-621924} |
| RD_277645088049_000 | computation | Reference Data From Materials Project: {formula:ZrNiP,spaceGroup:P6_3/mmc,id:mp-21204} |
| RD_277655891290_000 | computation | Reference Data From Materials Project: {formula:ZnGeN2,spaceGroup:P2_1nb,id:mp-2979} |
| RD_277681397199_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-780900} |
| RD_277691921227_000 | computation | Reference Data From Materials Project: {formula:KVP2S7,spaceGroup:C2,id:mp-10518} |
| RD_277698131483_000 | computation | Reference Data From Materials Project: {formula:Tb(FeSn)6,spaceGroup:Cmcm,id:mp-21581} |
| RD_277700278950_000 | computation | Reference Data From Materials Project: {formula:Ba2TlCd,spaceGroup:Fm-3m,id:mp-866292} |
| RD_277713829219_000 | computation | Reference Data From Materials Project: {formula:ScAlO3,spaceGroup:Pbnm,id:mp-4471} |
| RD_277728326792_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6_3/mcm,id:mp-32777} |
| RD_277729540502_000 | computation | Reference Data From Materials Project: {formula:TiInPd2,spaceGroup:Fm-3m,id:mp-866168} |
| RD_277755696121_000 | computation | Reference Data From Materials Project: {formula:Mg4Nb2O9,spaceGroup:P-3c1,id:mp-17841} |
| RD_277775053659_000 | computation | Reference Data From Materials Project: {formula:ZrSe2,spaceGroup:P-3m1,id:mp-2076} |
| RD_277795422268_000 | computation | Reference Data From Materials Project: {formula:Ti2P2H4O11,spaceGroup:P-1,id:mp-703342} |
| RD_277805001558_000 | computation | Reference Data From Materials Project: {formula:BaCu2GeSe4,spaceGroup:P3_121,id:mp-17252} |
| RD_277829816835_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO3)4,spaceGroup:P2_1/c,id:mp-705007} |
| RD_277839928250_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3m,id:mp-639478} |
| RD_277840089003_000 | computation | Reference Data From Materials Project: {formula:SmP2H9O11,spaceGroup:P2_1/c,id:mp-738624} |
| RD_277840099622_000 | computation | Reference Data From Materials Project: {formula:InAg3,spaceGroup:Pm-3m,id:mp-30343} |
| RD_277846181607_000 | computation | Reference Data From Materials Project: {formula:GdCo2,spaceGroup:Fd-3m,id:mp-542633} |
| RD_277848034635_000 | computation | Reference Data From Materials Project: {formula:TiPbO3,spaceGroup:Pm-3m,id:mp-19845} |
| RD_277866040420_000 | computation | Reference Data From Materials Project: {formula:Sr3Nd10Al12Si18(N2O)18,spaceGroup:Cm,id:mp-720118} |
| RD_277904877576_000 | computation | Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_277905551508_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P-1,id:mp-761319} |
| RD_277909059738_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:P-1,id:mp-759720} |
| RD_277925700985_000 | computation | Reference Data From Materials Project: {formula:H4IN,spaceGroup:I2mm,id:mp-34381} |
| RD_277929519206_000 | computation | Reference Data From Materials Project: {formula:Sc2MnS4,spaceGroup:Fd-3m,id:mp-3930} |
| RD_277934069835_000 | computation | Reference Data From Materials Project: {formula:Rb5Mo27Se31,spaceGroup:P6_3/m,id:mp-568072} |
| RD_277939554961_000 | computation | Reference Data From Materials Project: {formula:Cr3(P2O7)2,spaceGroup:P-1,id:mp-540208} |
| RD_277940793478_000 | computation | Reference Data From Materials Project: {formula:CClF3,spaceGroup:Ccm2_1,id:mp-28473} |
| RD_277945954894_000 | computation | Reference Data From Materials Project: {formula:Ba2MgReO6,spaceGroup:Fm-3m,id:mp-22441} |
| RD_277952416528_000 | computation | Reference Data From Materials Project: {formula:La4Bi3,spaceGroup:I-43d,id:mp-23187} |
| RD_277956381504_000 | computation | Reference Data From Materials Project: {formula:PrNi5,spaceGroup:P6/mmm,id:mp-2370} |
| RD_277959635583_000 | computation | Reference Data From Materials Project: {formula:NaCuSe,spaceGroup:P4/nmm,id:mp-7433} |
| RD_277971554145_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-761974} |
| RD_277989824210_000 | computation | Reference Data From Materials Project: {formula:CaSnPd,spaceGroup:Pmnb,id:mp-30437} |
| RD_278000845205_000 | computation | Reference Data From Materials Project: {formula:Na17In12Ga29,spaceGroup:Fd-3m,id:mp-640442} |
| RD_278011731139_000 | computation | Reference Data From Materials Project: {formula:NaAsH4O5,spaceGroup:P2_1/m,id:mp-696175} |
| RD_278021731957_000 | computation | Reference Data From Materials Project: {formula:Li4TiO4,spaceGroup:Pc,id:mp-762319} |
| RD_278023867835_000 | computation | Reference Data From Materials Project: {formula:Yb(ZnAs)2,spaceGroup:P-3m1,id:mp-10314} |
| RD_278065568510_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:Ccm2_1,id:mp-32669} |
| RD_278108804259_000 | computation | Reference Data From Materials Project: {formula:SnH46C18(Br2N)2,spaceGroup:P2_1/c,id:mp-570929} |
| RD_278109801337_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764874} |
| RD_278113922222_000 | computation | Reference Data From Materials Project: {formula:CsBeH3,spaceGroup:P2_1/m,id:mp-24341} |
| RD_278116641594_000 | computation | Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980} |
| RD_278129073232_000 | computation | BrK 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_278132657770_000 | computation | Reference Data From Materials Project: {formula:BeCu,spaceGroup:Pm-3m,id:mp-2323} |
| RD_278144875277_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_278150988749_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ti, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-46) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_278156884982_000 | computation | Reference Data From Materials Project: {formula:ZrPbS3,spaceGroup:Pmnb,id:mp-20244} |
| RD_278177182635_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P6_3mc,id:mp-772391} |
| RD_278184343514_000 | computation | Reference Data From Materials Project: {formula:Co2SnC8(ClO4)2,spaceGroup:P2_1/c,id:mp-653922} |
| RD_278186401530_000 | computation | Reference Data From Materials Project: {formula:Ni4(PO4)3,spaceGroup:I-42d,id:mp-540302} |
| RD_278221274682_000 | computation | Reference Data From Materials Project: {formula:K2TeO4,spaceGroup:P2_1/c,id:mp-773785} |
| RD_278223421770_000 | computation | Reference Data From Materials Project: {formula:Gd2Nb2N2O5,spaceGroup:P1,id:mp-782011} |
| RD_278252925015_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:Cc,id:mp-704540} |
| RD_278259549765_000 | computation | Reference Data From Materials Project: {formula:LiMn3OF5,spaceGroup:Cc,id:mp-764307} |
| RD_278295951167_000 | computation | Reference Data From Materials Project: {formula:La3Ga5SnO14,spaceGroup:P321,id:mp-6788} |
| RD_278313211649_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Fd-3m,id:mp-117} |
| RD_278326618504_000 | computation | Reference Data From Materials Project: {formula:MgAu,spaceGroup:Pm-3m,id:mp-437} |
| RD_278347728989_000 | computation | Reference Data From Materials Project: {formula:Ba3SrIr2O9,spaceGroup:C2/c,id:mp-554266} |
| RD_278351562426_000 | computation | Reference Data From Materials Project: {formula:CdCN2,spaceGroup:R3m,id:mp-621694} |
| RD_278355227366_000 | computation | Reference Data From Materials Project: {formula:KZnPO4,spaceGroup:P6_3,id:mp-653973} |
| RD_278362967059_000 | computation | Reference Data From Materials Project: {formula:CoSn2,spaceGroup:I4/mcm,id:mp-20155} |
| RD_278378735195_000 | computation | Reference Data From Materials Project: {formula:Li3Co4SnO8,spaceGroup:C2/m,id:mp-769806} |
| RD_278379664843_000 | computation | Reference Data From Materials Project: {formula:CoAs4F18,spaceGroup:P2_1/c,id:mp-554833} |
| RD_278392261451_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P6_3mc,id:mp-777480} |
| RD_278408852624_000 | computation | Reference Data From Materials Project: {formula:Ca4Ti3O10,spaceGroup:Pbca,id:mp-15315} |
| RD_278415261810_000 | computation | Reference Data From Materials Project: {formula:PrCdPd,spaceGroup:P-62m,id:mp-571641} |
| RD_278418214206_000 | computation | Reference Data From Materials Project: {formula:Rb3PbO3,spaceGroup:P2_1/c,id:mp-770695} |
| RD_278423746310_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:Fm-3m,id:mp-20988} |
| RD_278434313960_000 | computation | Reference Data From Materials Project: {formula:NaBeAs,spaceGroup:P6_3/mmc,id:mp-9573} |
| RD_278435095258_000 | computation | Reference Data From Materials Project: {formula:CsClO3,spaceGroup:P2_1/m,id:mp-779389} |
| RD_278440197650_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:I4_1/amd,id:mp-565348} |
| RD_278443103290_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10ClO8,spaceGroup:C2/c,id:mp-42175} |
| RD_278444575342_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-775803} |
| RD_278463273482_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS4,spaceGroup:P2_1nm,id:mp-3345} |
| RD_278486945352_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Pnma,id:mp-776235} |
| RD_278487646856_000 | computation | Reference Data From Materials Project: {formula:H12PtC6(N3O4)2,spaceGroup:P2_1/c,id:mp-850513} |
| RD_278492899827_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-616440} |
| RD_278512990898_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_278521001406_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe3(TeO8)2,spaceGroup:P1,id:mp-775968} |
| RD_278524116768_000 | computation | Reference Data From Materials Project: {formula:TiNb2O7,spaceGroup:P1,id:mp-759307} |
| RD_278524433709_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge5Rh3,spaceGroup:C2/c,id:mp-866028} |
| RD_278540835180_000 | computation | Reference Data From Materials Project: {formula:Cs2NbCuSe4,spaceGroup:Fddd,id:mp-15223} |
| RD_278550766792_000 | computation | Reference Data From Materials Project: {formula:Br,spaceGroup:Im-3m,id:mp-673171} |
| RD_278569068441_000 | computation | Reference Data From Materials Project: {formula:LiTiCoO4,spaceGroup:P4_322,id:mp-765513} |
| RD_278569130845_000 | computation | Reference Data From Materials Project: {formula:Cr3Sn2Sb3O16,spaceGroup:Cm,id:mp-773947} |
| RD_278577475969_000 | computation | Reference Data From Materials Project: {formula:YbSbAu,spaceGroup:P6_3mc,id:mp-5334} |
| RD_278579369128_000 | computation | Reference Data From Materials Project: {formula:Li4FeSi2O7,spaceGroup:C2,id:mp-767027} |
| RD_278580654025_000 | computation | Reference Data From Materials Project: {formula:Cu(HO)2,spaceGroup:P2_1,id:mp-625179} |
| RD_278619757153_000 | computation | Reference Data From Materials Project: {formula:Cs(MnP)2,spaceGroup:I4/mmm,id:mp-11181} |
| RD_278629018058_000 | computation | Reference Data From Materials Project: {formula:Sr4PdO6,spaceGroup:R-3c,id:mp-29775} |
| RD_278637349538_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:P2_1,id:mp-850949} |
| RD_278639640650_000 | computation | Reference Data From Materials Project: {formula:HIO3,spaceGroup:P2_12_12_1,id:mp-625917} |
| RD_278653249493_000 | computation | Reference Data From Materials Project: {formula:P3(WO6)2,spaceGroup:R-3,id:mp-851036} |
| RD_278692362961_000 | computation | Reference Data From Materials Project: {formula:SmCd2,spaceGroup:P6/mmm,id:mp-30495} |
| RD_278693357750_000 | computation | Reference Data From Materials Project: {formula:KSn2Br5,spaceGroup:I4/mcm,id:mp-23541} |
| RD_278697793140_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir3,spaceGroup:Im-3m,id:mp-22040} |
| RD_278730431683_000 | computation | Reference Data From Materials Project: {formula:Cd5Cu2,spaceGroup:P6_3/mmc,id:mp-30696} |
| RD_278748253054_000 | computation | Reference Data From Materials Project: {formula:CaTa4O11,spaceGroup:P6_322,id:mp-3079} |
| RD_278761417250_000 | computation | Reference Data From Materials Project: {formula:Nd2Si3Rh,spaceGroup:P6_3/mmc,id:mp-5082} |
| RD_278766211102_000 | computation | Reference Data From Materials Project: {formula:Ta2MoOs,spaceGroup:Fm-3m,id:mp-864770} |
| RD_278773112712_000 | computation | Reference Data From Materials Project: {formula:ZrSnS3,spaceGroup:Pmnb,id:mp-17324} |
| RD_278779290756_000 | computation | Reference Data From Materials Project: {formula:LiYMo3O8,spaceGroup:P3m1,id:mp-19431} |
| RD_278824681168_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1,id:mp-757616} |
| RD_278826413782_000 | computation | Reference Data From Materials Project: {formula:Y3Fe29,spaceGroup:C2/m,id:mp-13412} |
| RD_278838812830_000 | computation | Reference Data From Materials Project: {formula:Sm3CuSnS7,spaceGroup:P6_3,id:mp-558042} |
| RD_278841449339_000 | computation | Reference Data From Materials Project: {formula:RuBr3,spaceGroup:P6_3/mcm,id:mp-22892} |
| RD_278841553346_000 | computation | Reference Data From Materials Project: {formula:Ti4Cd(CuO4)3,spaceGroup:Im3,id:mp-504862} |
| RD_278842197968_000 | computation | Reference Data From Materials Project: {formula:Sr2GeS4,spaceGroup:P2_1/m,id:mp-4578} |
| RD_278875850265_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PS6)2,spaceGroup:P1,id:mp-696138} |
| RD_278909418469_000 | computation | Reference Data From Materials Project: {formula:Pr7Mn8O24,spaceGroup:Cm,id:mp-699531} |
| RD_278913637752_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_278927824164_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_278934504216_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_278945176594_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_278947123175_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:P-31c,id:mp-13685} |
| RD_278952677863_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_251315693022_000 and ClusterEnergyAndForces_7atom_Si__TE_251315693022_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_278975422095_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P2_1/c,id:mp-504149} |
| RD_278982629224_000 | computation | Reference Data From Materials Project: {formula:SrVPO6,spaceGroup:P2_1/c,id:mp-25164} |
| RD_278990664898_000 | computation | Reference Data From Materials Project: {formula:LiGdAu2,spaceGroup:Fm-3m,id:mp-867244} |
| RD_278995074439_000 | computation | Reference Data From Materials Project: {formula:Yb3Sb5O12,spaceGroup:Im-3m,id:mp-22019} |
| RD_279016272155_000 | computation | Reference Data From Materials Project: {formula:FeH12C4NCl4,spaceGroup:P2cm,id:mp-603940} |
| RD_279026839939_000 | computation | Reference Data From Materials Project: {formula:CsK2AuO2,spaceGroup:Pcmn,id:mp-557807} |
| RD_279033362910_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:P2_1/c,id:mp-781703} |
| RD_279063691181_000 | computation | Reference Data From Materials Project: {formula:SrCu2Te2(ClO3)2,spaceGroup:P2_1,id:mp-556868} |
| RD_279103215166_000 | computation | Reference Data From Materials Project: {formula:TbSnRh2,spaceGroup:Fm-3m,id:mp-864600} |
| RD_279121208582_000 | computation | Tb in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_279141716104_000 | computation | Reference Data From Materials Project: {formula:ScRe2,spaceGroup:P6_3/mmc,id:mp-11557} |
| RD_279164220619_000 | computation | Reference Data From Materials Project: {formula:SrCu2O3,spaceGroup:Cmmm,id:mp-5938} |
| RD_279192689649_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279201311958_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_279201616567_000 | computation | Reference Data From Materials Project: {formula:Cs2KVF6,spaceGroup:Fm-3m,id:mp-558895} |
| RD_279203710860_000 | computation | S in AFLOW crystal prototype A_hR6_148_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_279215590425_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-868348} |
| RD_279217971955_000 | computation | Reference Data From Materials Project: {formula:BaH2N2O5,spaceGroup:P6_5,id:mp-541657} |
| RD_279219376617_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti2O7,spaceGroup:Fd-3m,id:mp-34322} |
| RD_279242207807_000 | computation | Reference Data From Materials Project: {formula:Ce12InPt7,spaceGroup:I4/mcm,id:mp-637609} |
| RD_279252129542_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-868349} |
| RD_279260457356_000 | computation | Reference Data From Materials Project: {formula:UAs2H6O11,spaceGroup:C2/c,id:mp-768283} |
| RD_279276786027_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pbcn,id:mp-767987} |
| RD_279298607518_000 | computation | Reference Data From Materials Project: {formula:BaMo2(PO4)3,spaceGroup:R-3c,id:mp-555623} |
| RD_279310308233_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3/mmc,id:mp-570326} |
| RD_279315965077_000 | computation | Reference Data From Materials Project: {formula:Li4Mo3O8,spaceGroup:R-3m,id:mp-566257} |
| RD_279328984947_000 | computation | Reference Data From Materials Project: {formula:Cs6ZnGe8,spaceGroup:F2mm,id:mp-619101} |
| RD_279345400494_000 | computation | Reference Data From Materials Project: {formula:SmAg2Sn,spaceGroup:Fm-3m,id:mp-862735} |
| RD_279346470692_000 | computation | Reference Data From Materials Project: {formula:Mn4(P2O7)3,spaceGroup:P2_1/c,id:mp-779338} |
| RD_279356716359_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_279377983116_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:R-3c,id:mp-562473} |
| RD_279409420795_000 | computation | Reference Data From Materials Project: {formula:Te3As2S(OF6)2,spaceGroup:P-1,id:mp-560703} |
| RD_279422242412_000 | computation | Reference Data From Materials Project: {formula:Li4NbCr(WO6)2,spaceGroup:P1,id:mp-769739} |
| RD_279426547302_000 | computation | Reference Data From Materials Project: {formula:C(SN)2,spaceGroup:P2_1/c,id:mp-560169} |
| RD_279434133672_000 | computation | Reference Data From Materials Project: {formula:K3SrPCO7,spaceGroup:P2_1/m,id:mp-772777} |
| RD_279444410551_000 | computation | Reference Data From Materials Project: {formula:Ba(NO3)2,spaceGroup:Pa3,id:mp-4396} |
| RD_279459111118_000 | computation | Reference Data From Materials Project: {formula:Co5Se4(BrO6)2,spaceGroup:P-1,id:mp-645682} |
| RD_279471760114_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773773} |
| RD_279480421477_000 | computation | Reference Data From Materials Project: {formula:Cr2HgSe4,spaceGroup:Fd-3m,id:mp-5602} |
| RD_279501600750_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P-1,id:mp-763029} |
| RD_279511030767_000 | computation | Reference Data From Materials Project: {formula:YB4,spaceGroup:P4/mbm,id:mp-637} |
| RD_279517875520_000 | computation | Reference Data From Materials Project: {formula:NaTl2Cd,spaceGroup:Fm-3m,id:mp-865127} |
| RD_279519846350_000 | computation | Reference Data From Materials Project: {formula:NbCr2,spaceGroup:Fd-3m,id:mp-548} |
| RD_279520857078_000 | computation | Reference Data From Materials Project: {formula:Ho4CdRh,spaceGroup:F-43m,id:mp-569478} |
| RD_279531455228_000 | computation | Reference Data From Materials Project: {formula:Fe6H12Pb(SO7)4,spaceGroup:R-3m,id:mp-743742} |
| RD_279547897009_000 | computation | Reference Data From Materials Project: {formula:NaTmO2,spaceGroup:C2/c,id:mp-754796} |
| RD_279553251379_000 | computation | Reference Data From Materials Project: {formula:RbMoP2O7,spaceGroup:P2_1/c,id:mp-25064} |
| RD_279555491360_000 | computation | C in AFLOW crystal prototype A_cI16_229_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_279558824660_000 | computation | Reference Data From Materials Project: {formula:V2P4PbO14,spaceGroup:P-1,id:mp-25151} |
| RD_279559005078_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279568494635_000 | computation | Reference Data From Materials Project: {formula:LuNi5,spaceGroup:P6/mmm,id:mp-11491} |
| RD_279572066828_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279581008124_000 | computation | Reference Data From Materials Project: {formula:Li2Te,spaceGroup:Fm-3m,id:mp-2530} |
| RD_279593513118_000 | computation | Reference Data From Materials Project: {formula:KPO3,spaceGroup:P2_1/c,id:mp-557985} |
| RD_279609315145_000 | computation | Reference Data From Materials Project: {formula:MoPN(Cl3O)2,spaceGroup:P2_1/c,id:mp-617599} |
| RD_279616250930_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:Pb2_1a,id:mp-764241} |
| RD_279621426491_000 | computation | Reference Data From Materials Project: {formula:La2SiSeO4,spaceGroup:Pbcm,id:mp-17834} |
| RD_279634999334_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnAu,spaceGroup:Fm-3m,id:mp-862257} |
| RD_279636906039_000 | computation | Reference Data From Materials Project: {formula:V2Pb3O8,spaceGroup:P2_1/c,id:mp-25726} |
| RD_279662166755_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_279671298874_000 | computation | Reference Data From Materials Project: {formula:U2Co3Si5,spaceGroup:Imcb,id:mp-21178} |
| RD_279680699070_000 | computation | Reference Data From Materials Project: {formula:LiCaAs,spaceGroup:F-43m,id:mp-961684} |
| RD_279690158202_000 | computation | AlV in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279691729563_000 | computation | Reference Data From Materials Project: {formula:NaSiBO4,spaceGroup:P2_1/c,id:mp-558181} |
| RD_279718298052_000 | computation | Reference Data From Materials Project: {formula:Nd(CoAs)2,spaceGroup:I4/mmm,id:mp-571382} |
| RD_279721014608_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb3(FeO8)2,spaceGroup:P1,id:mp-762415} |
| RD_279730221121_000 | computation | Reference Data From Materials Project: {formula:Li8CeO6,spaceGroup:R-3,id:mp-8611} |
| RD_279734434348_000 | computation | Reference Data From Materials Project: {formula:Sr2UMnO6,spaceGroup:P2_1/c,id:mp-566908} |
| RD_279743908145_000 | computation | Reference Data From Materials Project: {formula:LiBeH3,spaceGroup:P-1,id:mp-24817} |
| RD_279744075397_000 | computation | Reference Data From Materials Project: {formula:Ba7Al4Ge9,spaceGroup:F2mm,id:mp-567067} |
| RD_279746474812_000 | computation | Reference Data From Materials Project: {formula:Sr(PrSe2)2,spaceGroup:I-42d,id:mp-37859} |
| RD_279771387935_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6_3/mmc,id:mp-56} |
| RD_279795834443_000 | computation | Reference Data From Materials Project: {formula:CaTiF6,spaceGroup:Fm-3m,id:mp-27315} |
| RD_279795907219_000 | computation | Reference Data From Materials Project: {formula:HoNi2,spaceGroup:Fd-3m,id:mp-673} |
| RD_279805812632_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(NiO8)2,spaceGroup:Cm,id:mp-782652} |
| RD_279824613702_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555779} |
| RD_279827470764_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_279840178144_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279843599624_000 | computation | Reference Data From Materials Project: {formula:SiCu2S3,spaceGroup:Cc,id:mp-15895} |
| RD_279855376197_000 | computation | Reference Data From Materials Project: {formula:Li5Cu3(TeO5)2,spaceGroup:P-1,id:mp-755495} |
| RD_279878630471_000 | computation | Reference Data From Materials Project: {formula:InCu(WO4)2,spaceGroup:C2/c,id:mp-689442} |
| RD_279883546189_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_12_12,id:mp-6945} |
| RD_279889648879_000 | computation | Reference Data From Materials Project: {formula:Sm3IrO7,spaceGroup:Cmcm,id:mp-15326} |
| RD_279900596478_000 | computation | Reference Data From Materials Project: {formula:Cr2P4Pb3O16,spaceGroup:P4_12_12,id:mp-704115} |
| RD_279936357792_000 | computation | Reference Data From Materials Project: {formula:HfTiF6,spaceGroup:Fm-3m,id:mp-37737} |
| RD_279952963468_000 | computation | Reference Data From Materials Project: {formula:YbSbPd2,spaceGroup:Fm-3m,id:mp-865996} |
| RD_279970335983_000 | computation | Ce in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_279978853769_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_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_279983953149_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_280037319048_000 | computation | Reference Data From Materials Project: {formula:BaFe2Se3,spaceGroup:Pmcn,id:mp-504563} |
| RD_280050097055_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_280067203048_000 | computation | Reference Data From Materials Project: {formula:YCrO3,spaceGroup:Pm-3m,id:mp-18770} |
| RD_280082292068_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:Pm-3n,id:mp-21342} |
| RD_280084714135_000 | computation | Reference Data From Materials Project: {formula:NaH18C9I(NO)3,spaceGroup:P1,id:mp-720100} |
| RD_280114753734_000 | computation | Reference Data From Materials Project: {formula:Sb2Se3,spaceGroup:Pmcn,id:mp-2160} |
| RD_280141925264_000 | computation | Reference Data From Materials Project: {formula:KLiSb3O8,spaceGroup:P1,id:mp-767674} |
| RD_280167764910_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P-42_1m,id:mp-853134} |
| RD_280185907355_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaNi)4,spaceGroup:I-43m,id:mp-11285} |
| RD_280190352089_000 | computation | Reference Data From Materials Project: {formula:HoBiO3,spaceGroup:R-3,id:mp-754300} |
| RD_280190918714_000 | computation | Reference Data From Materials Project: {formula:ThCu5Sn,spaceGroup:Pmnb,id:mp-13413} |
| RD_280207572372_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4Co(PO5)4,spaceGroup:P2_1/c,id:mp-743607} |
| RD_280224726065_000 | computation | Reference Data From Materials Project: {formula:Li9Nb10Cr6(PO4)24,spaceGroup:P1,id:mp-851292} |
| RD_280227392515_000 | computation | Reference Data From Materials Project: {formula:PaAlRu2,spaceGroup:Fm-3m,id:mp-865149} |
| RD_280227555808_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12W4N16O3,spaceGroup:I-43d,id:mp-19531} |
| RD_280229494685_000 | computation | Reference Data From Materials Project: {formula:Er(CoB)2,spaceGroup:I4/mmm,id:mp-568509} |
| RD_280259335354_000 | computation | Reference Data From Materials Project: {formula:NaNbSe2,spaceGroup:P6_3/mmc,id:mp-7939} |
| RD_280273793484_000 | computation | Reference Data From Materials Project: {formula:LiHS,spaceGroup:Pbcb,id:mp-37747} |
| RD_280290361190_000 | computation | C in AFLOW crystal prototype A_hP8_194_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_280298622106_000 | computation | Reference Data From Materials Project: {formula:ScAlIr2,spaceGroup:Fm-3m,id:mp-861507} |
| RD_280307428572_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_280312339508_000 | computation | Reference Data From Materials Project: {formula:EuNb8O14,spaceGroup:Pmcb,id:mp-21593} |
| RD_280316356396_000 | computation | Reference Data From Materials Project: {formula:Li2Pt,spaceGroup:P6/mmm,id:mp-2170} |
| RD_280323473110_000 | computation | Reference Data From Materials Project: {formula:Li2ZrTeO6,spaceGroup:R3,id:mp-6782} |
| RD_280331563256_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-779247} |
| RD_280363146080_000 | computation | Reference Data From Materials Project: {formula:Yb3Ni13B2,spaceGroup:P6/mmm,id:mp-865970} |
| RD_280363911351_000 | computation | Reference Data From Materials Project: {formula:DyB6,spaceGroup:Pm-3m,id:mp-568319} |
| RD_280375202121_000 | computation | Reference Data From Materials Project: {formula:YTiO3,spaceGroup:Pbnm,id:mp-4355} |
| RD_280383065421_000 | computation | Reference Data From Materials Project: {formula:MnGaCo2,spaceGroup:Fm-3m,id:mp-21171} |
| RD_280394928919_000 | computation | Reference Data From Materials Project: {formula:KNaMg5(Si2O5)6,spaceGroup:P-62c,id:mp-690914} |
| RD_280408169103_000 | computation | Reference Data From Materials Project: {formula:K2MgCl4,spaceGroup:I4/mmm,id:mp-27207} |
| RD_280415058226_000 | computation | Reference Data From Materials Project: {formula:Ce3Zn11,spaceGroup:Immm,id:mp-862292} |
| RD_280421424210_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779974} |
| RD_280422624600_000 | computation | Reference Data From Materials Project: {formula:IrF4,spaceGroup:F2dd,id:mp-13841} |
| RD_280429272192_000 | computation | Reference Data From Materials Project: {formula:Zn(ReO4)2,spaceGroup:P-3,id:mp-10326} |
| RD_280434485171_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-777212} |
| RD_280436483921_000 | computation | Reference Data From Materials Project: {formula:Li2Co(WO4)2,spaceGroup:P-1,id:mp-556321} |
| RD_280442952794_000 | computation | Reference Data From Materials Project: {formula:MoPt3,spaceGroup:Pm-3m,id:mp-13100} |
| RD_280444988345_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(PO4)4,spaceGroup:P1,id:mp-762618} |
| RD_280448160833_000 | computation | Reference Data From Materials Project: {formula:Tm2OsRh,spaceGroup:Fm-3m,id:mp-865375} |
| RD_280450299376_000 | computation | Reference Data From Materials Project: {formula:Gd2TeO6,spaceGroup:P2_12_12_1,id:mp-17583} |
| RD_280490529121_000 | computation | Reference Data From Materials Project: {formula:La2CuIr,spaceGroup:Fm-3m,id:mp-862536} |
| RD_280493241509_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P6_3/m,id:mp-30597} |
| RD_280503368720_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-762964} |
| RD_280506490906_000 | computation | Reference Data From Materials Project: {formula:Rb2PdI6,spaceGroup:Pnma,id:mp-29936} |
| RD_280510314701_000 | computation | Reference Data From Materials Project: {formula:Li4V3Ni3(SnO8)2,spaceGroup:P1,id:mp-775442} |
| RD_280524686672_000 | computation | Reference Data From Materials Project: {formula:Nd4Ge3Rh4,spaceGroup:C2/c,id:mp-3375} |
| RD_280535707216_000 | computation | Reference Data From Materials Project: {formula:Tc3Ru,spaceGroup:P6_3/mmc,id:mp-861630} |
| RD_280537394766_000 | computation | Reference Data From Materials Project: {formula:BaV2TeO8,spaceGroup:P2_1/c,id:mp-566637} |
| RD_280539358536_000 | computation | Reference Data From Materials Project: {formula:Cu3(AsO4)2,spaceGroup:P-1,id:mp-21209} |
| RD_280623315984_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:Ia3,id:mp-812} |
| RD_280627828619_000 | computation | Reference Data From Materials Project: {formula:Ni(C2N3)2,spaceGroup:Pnnm,id:mp-22405} |
| RD_280652322765_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_280657201641_000 | computation | Reference Data From Materials Project: {formula:Ca3Nb2CoO9,spaceGroup:P2_1/c,id:mp-640228} |
| RD_280659254417_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-849265} |
| RD_280682127713_000 | computation | Reference Data From Materials Project: {formula:RbNiCl3,spaceGroup:P6_3/mmc,id:mp-23486} |
| RD_280685632759_000 | computation | Reference Data From Materials Project: {formula:Sc3GaC,spaceGroup:Pm-3m,id:mp-8577} |
| RD_280697982337_000 | computation | Reference Data From Materials Project: {formula:SrLaI5,spaceGroup:P2_1/m,id:mp-755393} |
| RD_280708242623_000 | computation | Reference Data From Materials Project: {formula:KMgH5(SO5)2,spaceGroup:P1,id:mp-684725} |
| RD_280735666960_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_280736834123_000 | computation | Reference Data From Materials Project: {formula:LiZn2Ir,spaceGroup:Fm-3m,id:mp-867253} |
| RD_280744156275_000 | computation | Reference Data From Materials Project: {formula:LiCrS2,spaceGroup:P-3m1,id:mp-4226} |
| RD_280755580533_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_846312541907_000 and ClusterEnergyAndForces_6atom_Si__TE_846312541907_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_280779772935_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_280794137111_000 | computation | Reference Data From Materials Project: {formula:Li2Si2NiO6,spaceGroup:C2/c,id:mp-773370} |
| RD_280796724059_000 | computation | Reference Data From Materials Project: {formula:ErNi7B3,spaceGroup:I4_1/amd,id:mp-31130} |
| RD_280797329892_000 | computation | Reference Data From Materials Project: {formula:K2CaNi(NO2)6,spaceGroup:Fm3,id:mp-25101} |
| RD_280814427778_000 | computation | Reference Data From Materials Project: {formula:NaMn2O4,spaceGroup:P2/c,id:mp-764033} |
| RD_280826926009_000 | computation | Reference Data From Materials Project: {formula:Mn4Nb2O9,spaceGroup:P-3c1,id:mp-640040} |
| RD_280840322998_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_280844879795_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:R-3m,id:mp-23152} |
| RD_280857050065_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c (MnP). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_280878208708_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_833085922445_000 and ClusterEnergyAndForces_6atom_Si__TE_833085922445_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_280880732757_000 | computation | Reference Data From Materials Project: {formula:Sb2Te2O9,spaceGroup:P2_1/c,id:mp-559894} |
| RD_280894636911_000 | computation | Reference Data From Materials Project: {formula:P10Au7I,spaceGroup:P-62m,id:mp-27370} |
| RD_280899078122_000 | computation | Reference Data From Materials Project: {formula:LiMnFeF6,spaceGroup:P321,id:mp-566418} |
| RD_280909624982_000 | computation | Reference Data From Materials Project: {formula:Dy2NiRu,spaceGroup:Fm-3m,id:mp-864917} |
| RD_280921019235_000 | computation | Reference Data From Materials Project: {formula:MnH6SO6,spaceGroup:P2_12_12_1,id:mp-735543} |
| RD_280921418282_000 | computation | Reference Data From Materials Project: {formula:Ba3V2S4O3,spaceGroup:P6_3,id:mp-19652} |
| RD_280953864093_000 | computation | Reference Data From Materials Project: {formula:Pb(IO3)2,spaceGroup:Pbna,id:mp-28857} |
| RD_280958779563_000 | computation | Reference Data From Materials Project: {formula:LiPrGe,spaceGroup:P-62m,id:mp-8481} |
| RD_280968739971_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_280969883109_000 | computation | Reference Data From Materials Project: {formula:Sr2SnO4,spaceGroup:Ccme,id:mp-4941} |
| RD_280988694679_000 | computation | Reference Data From Materials Project: {formula:Ga2HgO4,spaceGroup:Pnma,id:mp-771978} |
| RD_281006892213_000 | computation | Reference Data From Materials Project: {formula:Te3As2,spaceGroup:C2/m,id:mp-484} |
| RD_281018045053_000 | computation | Reference Data From Materials Project: {formula:Mn5O8,spaceGroup:C2/m,id:mp-18922} |
| RD_281020225540_000 | computation | Reference Data From Materials Project: {formula:Nd2TeS2,spaceGroup:P-3m1,id:mp-10933} |
| RD_281031025398_000 | computation | CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_281037371430_000 | computation | Reference Data From Materials Project: {formula:BaH4O3,spaceGroup:Pmc2_1,id:mp-23904} |
| RD_281037513894_000 | computation | Reference Data From Materials Project: {formula:Cs7Cd3Br13,spaceGroup:I4/mcm,id:mp-667295} |
| RD_281055072610_000 | computation | Reference Data From Materials Project: {formula:KCr2FeO8,spaceGroup:C2/m,id:mp-566012} |
| RD_281079518828_000 | computation | Si in AFLOW crystal prototype A_oF16_69_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_281096136588_000 | computation | Reference Data From Materials Project: {formula:LiCu3F7,spaceGroup:C2/c,id:mp-752898} |
| RD_281099018333_000 | computation | Reference Data From Materials Project: {formula:Li13Mn8O24,spaceGroup:P2/m,id:mp-762408} |
| RD_281153836330_000 | computation | Reference Data From Materials Project: {formula:TbCd2,spaceGroup:P6/mmm,id:mp-30497} |
| RD_281184846298_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-773612} |
| RD_281184847919_000 | computation | Reference Data From Materials Project: {formula:Ta2PtSe7,spaceGroup:C2/m,id:mp-14474} |
| RD_281194501381_000 | computation | Reference Data From Materials Project: {formula:LaHO,spaceGroup:P4/nmm,id:mp-28255} |
| RD_281213200442_000 | computation | Reference Data From Materials Project: {formula:Ce2Al3Ge4,spaceGroup:Ccme,id:mp-18232} |
| RD_281218269532_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:P222,id:mp-698647} |
| RD_281219747586_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-626529} |
| RD_281230353718_000 | computation | Reference Data From Materials Project: {formula:DySnRh2,spaceGroup:Fm-3m,id:mp-866290} |
| RD_281282395172_000 | computation | Reference Data From Materials Project: {formula:Ho3(CuGe)4,spaceGroup:Immm,id:mp-3683} |
| RD_281290387399_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_039079156256_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_039079156256_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_281312159393_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_856199110324_000 and ClusterEnergyAndForces_5atom_Si__TE_856199110324_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_281334333586_000 | computation | Reference Data From Materials Project: {formula:Ba2AlH7,spaceGroup:C2/c,id:mp-698114} |
| RD_281348781490_000 | computation | Reference Data From Materials Project: {formula:ScGe2,spaceGroup:Cmcm,id:mp-10212} |
| RD_281354796198_000 | computation | Reference Data From Materials Project: {formula:HoSn3,spaceGroup:Pm-3m,id:mp-11477} |
| RD_281373638739_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_281393667317_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:Im-3m,id:mp-8560} |
| RD_281398746570_000 | computation | Reference Data From Materials Project: {formula:KZrCuF7,spaceGroup:Ccmm,id:mp-554117} |
| RD_281400600750_000 | computation | Reference Data From Materials Project: {formula:Pu(SiIr)2,spaceGroup:P4/nmm,id:mp-505143} |
| RD_281426619762_000 | computation | Reference Data From Materials Project: {formula:NdNi2,spaceGroup:Fd-3m,id:mp-1343} |
| RD_281436560409_000 | computation | Reference Data From Materials Project: {formula:NiP4O11,spaceGroup:P2_1/c,id:mp-763270} |
| RD_281437250624_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P6_3/mmc,id:mp-12103} |
| RD_281449026975_000 | computation | BZr 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_281489987054_000 | computation | Reference Data From Materials Project: {formula:Nd3TlC,spaceGroup:Pm-3m,id:mp-21854} |
| RD_281491482015_000 | computation | Reference Data From Materials Project: {formula:Si(PbSe2)2,spaceGroup:P2_1/c,id:mp-27532} |
| RD_281500427648_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_919472770261_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_919472770261_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_281502046092_000 | computation | Reference Data From Materials Project: {formula:Sr2B2O5,spaceGroup:P2_1/c,id:mp-5401} |
| RD_281503146307_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2(PO4)3,spaceGroup:Pcan,id:mp-851277} |
| RD_281505209038_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(PO4)2,spaceGroup:P2_1ma,id:mp-764670} |
| RD_281507816801_000 | computation | Reference Data From Materials Project: {formula:InNi2,spaceGroup:P6_3/mmc,id:mp-21092} |
| RD_281509771290_000 | computation | Reference Data From Materials Project: {formula:K8Hf(MoO4)6,spaceGroup:P2_1/c,id:mp-566452} |
| RD_281510098094_000 | computation | Reference Data From Materials Project: {formula:SiAs2,spaceGroup:Pa3,id:mp-21268} |
| RD_281520254060_000 | computation | Reference Data From Materials Project: {formula:Cs2NaFe(CN)6,spaceGroup:P2_1/c,id:mp-541977} |
| RD_281531881258_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCuS4,spaceGroup:Fddd,id:mp-15221} |
| RD_281544387168_000 | computation | Reference Data From Materials Project: {formula:Rh3W,spaceGroup:P6_3/mmc,id:mp-30866} |
| RD_281545776812_000 | computation | Reference Data From Materials Project: {formula:SbH7(Br2O)3,spaceGroup:P2_1/c,id:mp-695843} |
| RD_281559146699_000 | computation | Reference Data From Materials Project: {formula:Ga3PO7,spaceGroup:R3m,id:mp-3107} |
| RD_281580838472_000 | computation | Reference Data From Materials Project: {formula:LiZn,spaceGroup:Fd-3m,id:mp-1934} |
| RD_281580929901_000 | computation | Reference Data From Materials Project: {formula:Na3FeO3,spaceGroup:P2_1/c,id:mp-31798} |
| RD_281581188619_000 | computation | Reference Data From Materials Project: {formula:ZrBiO4,spaceGroup:I4_1/a,id:mp-754588} |
| RD_281590883906_000 | computation | Reference Data From Materials Project: {formula:Mn2GeO4,spaceGroup:Imma,id:mp-25702} |
| RD_281611181943_000 | computation | Reference Data From Materials Project: {formula:Ba2PrNbO6,spaceGroup:P2_1/c,id:mp-10344} |
| RD_281616611463_000 | computation | Reference Data From Materials Project: {formula:Si5Rh4,spaceGroup:P2_1/m,id:mp-568792} |
| RD_281620157135_000 | computation | Reference Data From Materials Project: {formula:NaNd(GaSe2)4,spaceGroup:Fddd,id:mp-570876} |
| RD_281627183949_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_281639689490_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:Cmcm,id:mp-22968} |
| RD_281659566843_000 | computation | Reference Data From Materials Project: {formula:La2CoO4,spaceGroup:Ccme,id:mp-540693} |
| RD_281670201436_000 | computation | Reference Data From Materials Project: {formula:Y(PO3)3,spaceGroup:P2_1/m,id:mp-31062} |
| RD_281688451053_000 | computation | Reference Data From Materials Project: {formula:H12Pd(N5O4)2,spaceGroup:P-1,id:mp-557991} |
| RD_281712233970_000 | computation | Reference Data From Materials Project: {formula:YPd2Pb,spaceGroup:Fm-3m,id:mp-22712} |
| RD_281722349972_000 | computation | Reference Data From Materials Project: {formula:PrNiSb3,spaceGroup:Pcam,id:mp-570394} |
| RD_281743687020_000 | computation | Reference Data From Materials Project: {formula:Na2WO4,spaceGroup:Fd-3m,id:mp-18803} |
| RD_281747150033_000 | computation | Reference Data From Materials Project: {formula:Sr5(BiO4)3,spaceGroup:P-1,id:mp-33444} |
| RD_281750989566_000 | computation | Reference Data From Materials Project: {formula:US,spaceGroup:Fm-3m,id:mp-2423} |
| RD_281761938947_000 | computation | Reference Data From Materials Project: {formula:Sb2Te3,spaceGroup:R-3m,id:mp-1201} |
| RD_281783639213_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Fm-3m,id:mp-11523} |
| RD_281784189134_000 | computation | Reference Data From Materials Project: {formula:Ba3NaOs2O9,spaceGroup:P6_3/mmc,id:mp-542208} |
| RD_281791021598_000 | computation | Reference Data From Materials Project: {formula:Na5Gd(MoO4)4,spaceGroup:I4_1/a,id:mp-645183} |
| RD_281807844057_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2O7,spaceGroup:Fd-3m,id:mp-647374} |
| RD_281825466363_000 | computation | Reference Data From Materials Project: {formula:Li2O,spaceGroup:Fm-3m,id:mp-1960} |
| RD_281865804117_000 | computation | Reference Data From Materials Project: {formula:CaGdHg2,spaceGroup:Fm-3m,id:mp-867315} |
| RD_281879118160_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:Pm2m,id:mp-24784} |
| RD_281896608957_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764970} |
| RD_281947023003_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:Ia3,id:mp-18529} |
| RD_281962614556_000 | computation | Reference Data From Materials Project: {formula:V4GeS8,spaceGroup:F-43m,id:mp-8688} |
| RD_281982580445_000 | computation | Reference Data From Materials Project: {formula:CuHOF,spaceGroup:P2_1/c,id:mp-24242} |
| RD_281993029797_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ru3,spaceGroup:P6/mmm,id:mp-30043} |
| RD_281993417232_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:C2/c,id:mp-763673} |
| RD_281995136827_000 | computation | Reference Data From Materials Project: {formula:CaPt2,spaceGroup:Fd-3m,id:mp-842} |
| RD_282019375436_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P31c,id:mp-6800} |
| RD_282027843719_000 | computation | Reference Data From Materials Project: {formula:Bi4I,spaceGroup:C2/m,id:mp-583234} |
| RD_282078337725_000 | computation | Reference Data From Materials Project: {formula:Ge3Os2,spaceGroup:P-4c2,id:mp-510032} |
| RD_282109650742_000 | computation | Reference Data From Materials Project: {formula:TiH14(OF)6,spaceGroup:P2_1/c,id:mp-720741} |
| RD_282114775387_000 | computation | OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_282124460293_000 | computation | Reference Data From Materials Project: {formula:HfCo,spaceGroup:Pm-3m,id:mp-2027} |
| RD_282132034347_000 | computation | Reference Data From Materials Project: {formula:U2Al3Os,spaceGroup:P6_3/mmc,id:mp-10900} |
| RD_282155958523_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:P2_1/c,id:mp-765341} |
| RD_282160355458_000 | computation | Reference Data From Materials Project: {formula:Na4Mo(NO)2,spaceGroup:P-1,id:mp-18772} |
| RD_282160604005_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pm-3m,id:mp-866816} |
| RD_282162017040_000 | computation | Reference Data From Materials Project: {formula:ThHg3,spaceGroup:P6_3/mmc,id:mp-30724} |
| RD_282174478750_000 | computation | Reference Data From Materials Project: {formula:Li2Se,spaceGroup:Fm-3m,id:mp-2286} |
| RD_282184099192_000 | computation | Reference Data From Materials Project: {formula:Na2SiSbCO7,spaceGroup:P2_1/m,id:mp-770978} |
| RD_282186319317_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P2_1/m,id:mp-775619} |
| RD_282194016695_000 | computation | Reference Data From Materials Project: {formula:ZnSeO4,spaceGroup:Pmn2_1,id:mp-769365} |
| RD_282215764624_000 | computation | Reference Data From Materials Project: {formula:KAuS5,spaceGroup:Icma,id:mp-3592} |
| RD_282231804807_000 | computation | Reference Data From Materials Project: {formula:Na4FeO4,spaceGroup:P-1,id:mp-19022} |
| RD_282233203496_000 | computation | Reference Data From Materials Project: {formula:Er2MoO6,spaceGroup:C2/c,id:mp-510301} |
| RD_282241210514_000 | computation | Reference Data From Materials Project: {formula:CsHoCoSe3,spaceGroup:Cmcm,id:mp-13259} |
| RD_282245156532_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:Pmnb,id:mp-752725} |
| RD_282263835565_000 | computation | Reference Data From Materials Project: {formula:AlFe2W,spaceGroup:Fm-3m,id:mp-862288} |
| RD_282268358441_000 | computation | Reference Data From Materials Project: {formula:Ca(HoSe2)2,spaceGroup:P2/m,id:mp-675701} |
| RD_282270066661_000 | computation | Reference Data From Materials Project: {formula:CaAlSiH,spaceGroup:P3m1,id:mp-568177} |
| RD_282271534731_000 | computation | Reference Data From Materials Project: {formula:ScCo3B2,spaceGroup:P6/mmm,id:mp-4938} |
| RD_282287833326_000 | computation | Reference Data From Materials Project: {formula:ThCo5,spaceGroup:P6/mmm,id:mp-809} |
| RD_282290287779_000 | computation | Reference Data From Materials Project: {formula:Ba2YSbO6,spaceGroup:Fm-3m,id:mp-14226} |
| RD_282299853163_000 | computation | Reference Data From Materials Project: {formula:LuTiGe,spaceGroup:P4/nmm,id:mp-19959} |
| RD_282300494964_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5O10,spaceGroup:P-1,id:mp-763777} |
| RD_282307020518_000 | computation | Reference Data From Materials Project: {formula:VSbRu,spaceGroup:F-43m,id:mp-31455} |
| RD_282320029499_000 | computation | Reference Data From Materials Project: {formula:SmNiO3,spaceGroup:Pbnm,id:mp-25588} |
| RD_282322517233_000 | computation | Reference Data From Materials Project: {formula:Mn2AlO4,spaceGroup:Pnma,id:mp-769986} |
| RD_282331349664_000 | computation | Reference Data From Materials Project: {formula:Ce4FeSe6O,spaceGroup:P6_3mc,id:mp-689668} |
| RD_282358759932_000 | computation | Reference Data From Materials Project: {formula:Ti(MnP6)2,spaceGroup:C2/c,id:mp-16977} |
| RD_282381912728_000 | computation | Reference Data From Materials Project: {formula:Ba3CoRu2O9,spaceGroup:P6_3/mmc,id:mp-19058} |
| RD_282385999075_000 | computation | Reference Data From Materials Project: {formula:SiH10(O2F3)2,spaceGroup:P2_1/c,id:mp-722246} |
| RD_282390307480_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_282423840713_000 | computation | Reference Data From Materials Project: {formula:AcPbAu2,spaceGroup:Fm-3m,id:mp-867422} |
| RD_282428641689_000 | computation | Reference Data From Materials Project: {formula:Ta24Ti5Se48,spaceGroup:R-3,id:mp-685767} |
| RD_282457812677_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCrF6,spaceGroup:R-3m,id:mp-557047} |
| RD_282471863701_000 | computation | Reference Data From Materials Project: {formula:Tb2SrO4,spaceGroup:Pmnb,id:mp-18042} |
| RD_282477284948_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F9,spaceGroup:P-1,id:mp-867599} |
| RD_282509857025_000 | computation | Reference Data From Materials Project: {formula:Tl3BSe3,spaceGroup:P2_1/m,id:mp-28490} |
| RD_282510305154_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:C2/m,id:mp-542606} |
| RD_282518665120_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:C2/c,id:mp-19157} |
| RD_282521050185_000 | computation | Reference Data From Materials Project: {formula:PmNaHg2,spaceGroup:Fm-3m,id:mp-862943} |
| RD_282556273959_000 | computation | Reference Data From Materials Project: {formula:K2SO4,spaceGroup:P-3m1,id:mp-562631} |
| RD_282591789137_000 | computation | Reference Data From Materials Project: {formula:Li4MnF8,spaceGroup:P2,id:mp-766801} |
| RD_282602998458_000 | computation | Reference Data From Materials Project: {formula:PuRh3C,spaceGroup:Pm-3m,id:mp-510492} |
| RD_282638211042_000 | computation | Reference Data From Materials Project: {formula:CN,spaceGroup:Pcab,id:mp-27461} |
| RD_282639931986_000 | computation | Reference Data From Materials Project: {formula:Dy12(MnC3)5,spaceGroup:P-62m,id:mp-543017} |
| RD_282653423587_000 | computation | Reference Data From Materials Project: {formula:AlAgSe2,spaceGroup:I-42d,id:mp-14091} |
| RD_282661560802_000 | computation | Reference Data From Materials Project: {formula:Fe2N,spaceGroup:P-31m,id:mp-248} |
| RD_282672825974_000 | computation | Reference Data From Materials Project: {formula:Cs2ThCl6,spaceGroup:P-3m1,id:mp-27501} |
| RD_282686383502_000 | computation | Reference Data From Materials Project: {formula:Pu3Co,spaceGroup:Cmcm,id:mp-510140} |
| RD_282693075016_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Co4O11,spaceGroup:Pmmm,id:mp-604411} |
| RD_282693179566_000 | computation | Reference Data From Materials Project: {formula:Lu(CuO2)2,spaceGroup:I4_1/a,id:mp-754674} |
| RD_282741698408_000 | computation | Reference Data From Materials Project: {formula:ScGaPt2,spaceGroup:Fm-3m,id:mp-867923} |
| RD_282752182925_000 | computation | Reference Data From Materials Project: {formula:Yb3Rb16Ti13(PO4)24,spaceGroup:P1,id:mp-532617} |
| RD_282766024686_000 | computation | Reference Data From Materials Project: {formula:Np2InPt2,spaceGroup:P4/mbm,id:mp-647347} |
| RD_282784125641_000 | computation | Reference Data From Materials Project: {formula:SmZn2Ag,spaceGroup:Fm-3m,id:mp-867140} |
| RD_282791610375_000 | computation | Reference Data From Materials Project: {formula:IrCl2,spaceGroup:P4_2/mnm,id:mp-862845} |
| RD_282798726355_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-780292} |
| RD_282804827914_000 | computation | Reference Data From Materials Project: {formula:YbLi2Si,spaceGroup:Fm-3m,id:mp-866191} |
| RD_282808183507_000 | computation | Reference Data From Materials Project: {formula:CaIrO3,spaceGroup:Pbnm,id:mp-555735} |
| RD_282811876942_000 | computation | Reference Data From Materials Project: {formula:UAl3Ni2,spaceGroup:P6/mmm,id:mp-2903} |
| RD_282814467145_000 | computation | Reference Data From Materials Project: {formula:ZrSbPd,spaceGroup:Pmnb,id:mp-22036} |
| RD_282817285930_000 | computation | Reference Data From Materials Project: {formula:Nd4Bi3,spaceGroup:I-43d,id:mp-23175} |
| RD_282821203556_000 | computation | Reference Data From Materials Project: {formula:KTmI3,spaceGroup:Cmcm,id:mp-570303} |
| RD_282828316399_000 | computation | Reference Data From Materials Project: {formula:TbCu2,spaceGroup:Imma,id:mp-1527} |
| RD_282835524618_000 | computation | Reference Data From Materials Project: {formula:Li2TeO3,spaceGroup:C2/m,id:mp-865750} |
| RD_282845887584_000 | computation | Reference Data From Materials Project: {formula:MnSbPd2,spaceGroup:Fm-3m,id:mp-3499} |
| RD_282857572756_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:P2_1,id:mp-768983} |
| RD_282867708046_000 | computation | Reference Data From Materials Project: {formula:CaMgV2O7,spaceGroup:P2_1/c,id:mp-19696} |
| RD_282867719833_000 | computation | Reference Data From Materials Project: {formula:KLuP2O7,spaceGroup:P2_1/c,id:mp-559395} |
| RD_282875216352_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2HO8,spaceGroup:P2_1,id:mp-767473} |
| RD_282879770214_000 | computation | Reference Data From Materials Project: {formula:YbInPd,spaceGroup:P-62m,id:mp-21499} |
| RD_282884727938_000 | computation | Reference Data From Materials Project: {formula:Os6C19SO19,spaceGroup:P-1,id:mp-662802} |
| RD_282934225857_000 | computation | Reference Data From Materials Project: {formula:Li3Nb3TeO12,spaceGroup:P1,id:mp-754751} |
| RD_282937467713_000 | computation | Reference Data From Materials Project: {formula:Tm2PdPt,spaceGroup:Fm-3m,id:mp-865380} |
| RD_282938863244_000 | computation | Reference Data From Materials Project: {formula:Na3CuPCO7,spaceGroup:P2_1,id:mp-770935} |
| RD_282953945994_000 | computation | Reference Data From Materials Project: {formula:TlI3,spaceGroup:Pmcn,id:mp-28329} |
| RD_282960067552_000 | computation | Reference Data From Materials Project: {formula:Mg2Pd,spaceGroup:Fd-3m,id:mp-18316} |
| RD_282988556691_000 | computation | Reference Data From Materials Project: {formula:Ho2CoOs,spaceGroup:Fm-3m,id:mp-864696} |
| RD_282992027970_000 | computation | U in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_282997985828_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Cl,spaceGroup:P6_3/mcm,id:mp-30210} |
| RD_283041868664_000 | computation | Reference Data From Materials Project: {formula:NaHo4Ge2O11,spaceGroup:Pnma,id:mp-867968} |
| RD_283054762487_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Pt at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_283101932697_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P3m1,id:mp-626643} |
| RD_283116386569_000 | computation | Reference Data From Materials Project: {formula:TaBe12,spaceGroup:I4/mmm,id:mp-567842} |
| RD_283127809133_000 | computation | Reference Data From Materials Project: {formula:Zr2Cu,spaceGroup:I4/mmm,id:mp-193} |
| RD_283146159508_000 | computation | Reference Data From Materials Project: {formula:H3N,spaceGroup:P2_13,id:mp-779689} |
| RD_283150406748_000 | computation | Reference Data From Materials Project: {formula:YMgTl,spaceGroup:P-62m,id:mp-11984} |
| RD_283156665611_000 | computation | Reference Data From Materials Project: {formula:Bi2WO8,spaceGroup:P1,id:mp-35397} |
| RD_283175620263_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_283179590898_000 | computation | Reference Data From Materials Project: {formula:Li3Bi3P8O29,spaceGroup:Cc,id:mp-779602} |
| RD_283192085446_000 | computation | Reference Data From Materials Project: {formula:TbZn,spaceGroup:Pm-3m,id:mp-836} |
| RD_283193800627_000 | computation | Reference Data From Materials Project: {formula:K2ReBr6,spaceGroup:Fm-3m,id:mp-23021} |
| RD_283202972960_000 | computation | Reference Data From Materials Project: {formula:SrCdP2O7,spaceGroup:P2_1/c,id:mp-17693} |
| RD_283208394678_000 | computation | Reference Data From Materials Project: {formula:Ho2CdS4,spaceGroup:Fd-3m,id:mp-6942} |
| RD_283221841176_000 | computation | Reference Data From Materials Project: {formula:Li4Ni8O9F7,spaceGroup:P1,id:mp-764792} |
| RD_283225716115_000 | computation | Reference Data From Materials Project: {formula:TmInRh,spaceGroup:P-62m,id:mp-21232} |
| RD_283235519358_000 | computation | Reference Data From Materials Project: {formula:BaHfMo,spaceGroup:F-43m,id:mp-631521} |
| RD_283241502221_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(SbO8)2,spaceGroup:Cm,id:mp-762171} |
| RD_283247361898_000 | computation | Reference Data From Materials Project: {formula:TbAg2,spaceGroup:I4/mmm,id:mp-30358} |
| RD_283252374468_000 | computation | Reference Data From Materials Project: {formula:Mg9Si5,spaceGroup:P6_3/m,id:mp-542854} |
| RD_283268708146_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Mo4N16O3,spaceGroup:I-43d,id:mp-19567} |
| RD_283292685800_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Co2C4SO16,spaceGroup:Fddd,id:mp-765657} |
| RD_283296641344_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pbn2_1,id:mp-764957} |
| RD_283297123986_000 | computation | Reference Data From Materials Project: {formula:Ca5(ReO6)2,spaceGroup:R-3c,id:mp-558966} |
| RD_283331449630_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-779785} |
| RD_283359449839_000 | computation | Reference Data From Materials Project: {formula:B3C10N3,spaceGroup:Pmmb,id:mp-642462} |
| RD_283447787954_000 | computation | Reference Data From Materials Project: {formula:CaBi3,spaceGroup:Pm-3m,id:mp-866006} |
| RD_283463650353_000 | computation | Reference Data From Materials Project: {formula:Ho6Se11,spaceGroup:P1,id:mp-32833} |
| RD_283467798681_000 | computation | Reference Data From Materials Project: {formula:Na2SnAsCO7,spaceGroup:P2_1/m,id:mp-772495} |
| RD_283475665837_000 | computation | Reference Data From Materials Project: {formula:BaVP2(H2O5)2,spaceGroup:P2_1/c,id:mp-25795} |
| RD_283524982809_000 | computation | NTi 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_283526988933_000 | computation | Reference Data From Materials Project: {formula:ErZn5,spaceGroup:P6/mmm,id:mp-569927} |
| RD_283527564681_000 | computation | Reference Data From Materials Project: {formula:YAlAg2,spaceGroup:Fm-3m,id:mp-865504} |
| RD_283531586524_000 | computation | Reference Data From Materials Project: {formula:Li3Co4SbO8,spaceGroup:C2/m,id:mp-850266} |
| RD_283555941715_000 | computation | Reference Data From Materials Project: {formula:SrSi6,spaceGroup:Cmcm,id:mp-1009} |
| RD_283560820297_000 | computation | Reference Data From Materials Project: {formula:Ca3MnNiO6,spaceGroup:R-3c,id:mp-25543} |
| RD_283564885614_000 | computation | Reference Data From Materials Project: {formula:PbCl4,spaceGroup:C2/c,id:mp-570355} |
| RD_283569546079_000 | computation | Reference Data From Materials Project: {formula:Cr3O,spaceGroup:Pm-3n,id:mp-24897} |
| RD_283571708654_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-567113} |
| RD_283573035954_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-849554} |
| RD_283582006990_000 | computation | Reference Data From Materials Project: {formula:OsCl4O,spaceGroup:P2_1/c,id:mp-556006} |
| RD_283593721552_000 | computation | Reference Data From Materials Project: {formula:LiBr,spaceGroup:Fm-3m,id:mp-23259} |
| RD_283597869716_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-510381} |
| RD_283608663075_000 | computation | Reference Data From Materials Project: {formula:Ga2CoRu,spaceGroup:Fm-3m,id:mp-865779} |
| RD_283610312520_000 | computation | Reference Data From Materials Project: {formula:Na(Cu3O4)2,spaceGroup:Fm-3m,id:mp-758835} |
| RD_283613968897_000 | computation | Reference Data From Materials Project: {formula:LiNbCuO4,spaceGroup:P4_322,id:mp-776319} |
| RD_283615747126_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P-1,id:mp-779171} |
| RD_283682216029_000 | computation | Reference Data From Materials Project: {formula:As2(SO4)3,spaceGroup:P2_1/c,id:mp-28005} |
| RD_283690540723_000 | computation | Reference Data From Materials Project: {formula:CsRbO,spaceGroup:Pnma,id:mp-754171} |
| RD_283701067956_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pn2_1a,id:mp-762593} |
| RD_283706679496_000 | computation | Reference Data From Materials Project: {formula:HfN,spaceGroup:Fm-3m,id:mp-2828} |
| RD_283711592527_000 | computation | Reference Data From Materials Project: {formula:Ho(SiRh)2,spaceGroup:I4/mmm,id:mp-3895} |
| RD_283713568017_000 | computation | Reference Data From Materials Project: {formula:V3S4,spaceGroup:C2/m,id:mp-1081} |
| RD_283716905303_000 | computation | Reference Data From Materials Project: {formula:Pr4B10O21,spaceGroup:P2_1/c,id:mp-559104} |
| RD_283720266477_000 | computation | Reference Data From Materials Project: {formula:Mn11In25O48,spaceGroup:Cm,id:mp-762159} |
| RD_283731727139_000 | computation | Reference Data From Materials Project: {formula:C15S4,spaceGroup:C2/c,id:mp-28709} |
| RD_283740577624_000 | computation | Reference Data From Materials Project: {formula:Li3In2(PO4)3,spaceGroup:P2_1/c,id:mp-14488} |
| RD_283748683630_000 | computation | Reference Data From Materials Project: {formula:LiCo5O7F,spaceGroup:R3m,id:mp-764055} |
| RD_283752896870_000 | computation | Reference Data From Materials Project: {formula:P3Rh,spaceGroup:Im3,id:mp-1357} |
| RD_283760062731_000 | computation | Reference Data From Materials Project: {formula:Li2V3(P2O7)2,spaceGroup:P-1,id:mp-763475} |
| RD_283775656447_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe6(SiO3)12,spaceGroup:C2,id:mp-767564} |
| RD_283778133700_000 | computation | Reference Data From Materials Project: {formula:KCuTe,spaceGroup:P6_3/mmc,id:mp-7436} |
| RD_283790848339_000 | computation | Reference Data From Materials Project: {formula:Li3MnV3O8,spaceGroup:R-3m,id:mp-764279} |
| RD_283801028357_000 | computation | Reference Data From Materials Project: {formula:Sc2FeSi2,spaceGroup:C2/m,id:mp-3618} |
| RD_283803305305_000 | computation | Reference Data From Materials Project: {formula:LiNi2Sn,spaceGroup:Fm-3m,id:mp-13915} |
| RD_283808931498_000 | computation | Reference Data From Materials Project: {formula:Ca13Si10H12(O17F5)2,spaceGroup:R-3,id:mp-703370} |
| RD_283827099446_000 | computation | Reference Data From Materials Project: {formula:Ta2FeOs,spaceGroup:Fm-3m,id:mp-864764} |
| RD_283830541453_000 | computation | Reference Data From Materials Project: {formula:UTeO5,spaceGroup:Pcmb,id:mp-3516} |
| RD_283854406206_000 | computation | Reference Data From Materials Project: {formula:Na2LiAu3,spaceGroup:P6_3/mmc,id:mp-12815} |
| RD_283878083505_000 | computation | Reference Data From Materials Project: {formula:NaTi2BiO6,spaceGroup:R3,id:mp-39681} |
| RD_283953700136_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_283974265728_000 | computation | Reference Data From Materials Project: {formula:PmInHg2,spaceGroup:Fm-3m,id:mp-862919} |
| RD_283989230544_000 | computation | Reference Data From Materials Project: {formula:CaMnSn,spaceGroup:P4/nmm,id:mp-20233} |
| RD_283991267018_000 | computation | Reference Data From Materials Project: {formula:Na2TiF6,spaceGroup:P321,id:mp-556024} |
| RD_284026924766_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:F-43m,id:mp-6988} |
| RD_284037684221_000 | computation | Reference Data From Materials Project: {formula:TaIr3,spaceGroup:Pm-3m,id:mp-265} |
| RD_284068848693_000 | computation | Reference Data From Materials Project: {formula:NaSnAu,spaceGroup:Pmnb,id:mp-11253} |
| RD_284073565259_000 | computation | Reference Data From Materials Project: {formula:LiPO3,spaceGroup:P2_1/c,id:mp-29195} |
| RD_284082588450_000 | computation | Reference Data From Materials Project: {formula:TeWO6,spaceGroup:R-3,id:mp-771456} |
| RD_284123115991_000 | computation | Reference Data From Materials Project: {formula:LiP(HO2)2,spaceGroup:Pn2_1a,id:mp-24610} |
| RD_284125544965_000 | computation | Reference Data From Materials Project: {formula:DyTlSe2,spaceGroup:R-3m,id:mp-568062} |
| RD_284143662667_000 | computation | Reference Data From Materials Project: {formula:Ti2Te2P,spaceGroup:R-3m,id:mp-12527} |
| RD_284161113913_000 | computation | Reference Data From Materials Project: {formula:K3HoSi2O7,spaceGroup:P6_3/mcm,id:mp-16596} |
| RD_284165064272_000 | computation | Reference Data From Materials Project: {formula:Be2PH5O7,spaceGroup:P2_1/c,id:mp-705909} |
| RD_284190776292_000 | computation | Reference Data From Materials Project: {formula:Rb3AgO2,spaceGroup:P2_12_12_1,id:mp-553907} |
| RD_284194511100_000 | computation | Reference Data From Materials Project: {formula:Sb3As2S14(IF8)3,spaceGroup:P-1,id:mp-554195} |
| RD_284215510656_000 | computation | Reference Data From Materials Project: {formula:Sc3InN,spaceGroup:Pm-3m,id:mp-31055} |
| RD_284253726330_000 | computation | OTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_284264737533_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-763740} |
| RD_284298552266_000 | computation | Reference Data From Materials Project: {formula:SrCo12O19,spaceGroup:P6_3/mmc,id:mp-646402} |
| RD_284320236087_000 | computation | Reference Data From Materials Project: {formula:CoAgO2,spaceGroup:R-3m,id:mp-765869} |
| RD_284321059546_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sn5O16,spaceGroup:Cm,id:mp-773180} |
| RD_284325857516_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_284332538068_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_284344074357_000 | computation | Reference Data From Materials Project: {formula:CeVO3,spaceGroup:Pm-3m,id:mp-25138} |
| RD_284349435867_000 | computation | Reference Data From Materials Project: {formula:Si2Cu4NiS7,spaceGroup:C2,id:mp-557274} |
| RD_284357639363_000 | computation | Reference Data From Materials Project: {formula:Li3FeAsCO7,spaceGroup:P2_1/m,id:mp-771542} |
| RD_284368984774_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_284376343923_000 | computation | Reference Data From Materials Project: {formula:SrBi3,spaceGroup:Pm-3m,id:mp-23159} |
| RD_284381615887_000 | computation | Reference Data From Materials Project: {formula:ZnCuTeCl2O3,spaceGroup:Pnaa,id:mp-680388} |
| RD_284410631855_000 | computation | Reference Data From Materials Project: {formula:NaLiTiAl(PO4)3,spaceGroup:C2,id:mp-776520} |
| RD_284414698673_000 | computation | Reference Data From Materials Project: {formula:MnGaIr2,spaceGroup:Fm-3m,id:mp-865088} |
| RD_284422907537_000 | computation | Reference Data From Materials Project: {formula:MoSe2Cl4O,spaceGroup:P2_1/c,id:mp-671913} |
| RD_284426843394_000 | computation | Reference Data From Materials Project: {formula:LiUAsO6,spaceGroup:P-1,id:mp-558717} |
| RD_284436094686_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763058} |
| RD_284436278927_000 | computation | Reference Data From Materials Project: {formula:MnV2Os,spaceGroup:Fm-3m,id:mp-865462} |
| RD_284469879485_000 | computation | Reference Data From Materials Project: {formula:BiAs2Os,spaceGroup:F-43m,id:mp-631577} |
| RD_284472037887_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3TeO12,spaceGroup:P-43n,id:mp-25022} |
| RD_284474559687_000 | computation | Reference Data From Materials Project: {formula:Rb3InO3,spaceGroup:P2_1/c,id:mp-849527} |
| RD_284494491505_000 | computation | Reference Data From Materials Project: {formula:Li4MnP2O9,spaceGroup:C2/m,id:mp-761599} |
| RD_284510940638_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:Pmmm,id:mp-554867} |
| RD_284526466298_000 | computation | Reference Data From Materials Project: {formula:Cd3H2CSeO8,spaceGroup:Pnma,id:mp-697981} |
| RD_284542895848_000 | computation | Reference Data From Materials Project: {formula:YGa3,spaceGroup:P6_3/mmc,id:mp-865598} |
| RD_284576698224_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:P1,id:mp-772939} |
| RD_284596076651_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3Co3O16,spaceGroup:Cm,id:mp-762763} |
| RD_284596530593_000 | computation | Reference Data From Materials Project: {formula:Sr3Se3(ClO4)2,spaceGroup:Pmnb,id:mp-554805} |
| RD_284600518948_000 | computation | Reference Data From Materials Project: {formula:TmPaTc2,spaceGroup:Fm-3m,id:mp-865788} |
| RD_284633557440_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:R-3m,id:mp-771811} |
| RD_284643276507_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764077} |
| RD_284648168571_000 | computation | Reference Data From Materials Project: {formula:PuS2,spaceGroup:P4/nmm,id:mp-639690} |
| RD_284656914584_000 | computation | Reference Data From Materials Project: {formula:AlSiTe3,spaceGroup:P-31m,id:mp-31220} |
| RD_284667663455_000 | computation | Reference Data From Materials Project: {formula:Ca(PRu)2,spaceGroup:I4/mmm,id:mp-5157} |
| RD_284673015620_000 | computation | Reference Data From Materials Project: {formula:CaTl,spaceGroup:Pm-3m,id:mp-2861} |
| RD_284680680652_000 | computation | Reference Data From Materials Project: {formula:La5Mn5O16,spaceGroup:P1,id:mp-705775} |
| RD_284717515369_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_284733726958_000 | computation | Reference Data From Materials Project: {formula:Mn2SiSe4,spaceGroup:Pcmn,id:mp-17367} |
| RD_284748687763_000 | computation | Reference Data From Materials Project: {formula:TlCdI3,spaceGroup:Pmnb,id:mp-27252} |
| RD_284796441482_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_284833274975_000 | computation | Reference Data From Materials Project: {formula:Ta8Cr3O24,spaceGroup:Imm2,id:mp-863886} |
| RD_284846418367_000 | computation | Reference Data From Materials Project: {formula:Tb3PbC,spaceGroup:Pm-3m,id:mp-20963} |
| RD_284851575029_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd4Zn3PtO15,spaceGroup:P6_3mc,id:mp-9837} |
| RD_284890107414_000 | computation | Reference Data From Materials Project: {formula:Al3FeSi2,spaceGroup:Pbcn,id:mp-505229} |