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_668121974053_000 | computation | Reference Data From Materials Project: {formula:TbCuS2,spaceGroup:P2_1/c,id:mp-5737} |
| RD_668148210273_000 | computation | Reference Data From Materials Project: {formula:ErTl3,spaceGroup:Pm-3m,id:mp-2431} |
| RD_668159689234_000 | computation | Reference Data From Materials Project: {formula:Ce(InPt)2,spaceGroup:P2_1/m,id:mp-602328} |
| RD_668174714116_000 | computation | Reference Data From Materials Project: {formula:LiZnAs,spaceGroup:F-43m,id:mp-9124} |
| RD_668195922365_000 | computation | Reference Data From Materials Project: {formula:K3InF6,spaceGroup:Pn3,id:mp-27526} |
| RD_668204188706_000 | computation | Reference Data From Materials Project: {formula:KBH4(CN4)2,spaceGroup:P2_1/c,id:mp-567593} |
| RD_668226833237_000 | computation | Reference Data From Materials Project: {formula:H9C5NO5,spaceGroup:P2_1/c,id:mp-558863} |
| RD_668228356485_000 | computation | Reference Data From Materials Project: {formula:Nd5Si4,spaceGroup:P4_12_12,id:mp-355} |
| RD_668233545688_000 | computation | Reference Data From Materials Project: {formula:Be2CuRh,spaceGroup:Fm-3m,id:mp-865308} |
| RD_668245208251_000 | computation | Reference Data From Materials Project: {formula:Cs2NaHoCl6,spaceGroup:Fm-3m,id:mp-542951} |
| RD_668252346443_000 | computation | Reference Data From Materials Project: {formula:Yb9(Fe3S10)2,spaceGroup:P1,id:mp-686587} |
| RD_668254285831_000 | computation | Reference Data From Materials Project: {formula:RbO2,spaceGroup:I4/mmm,id:mp-12105} |
| RD_668264796131_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:C2/c,id:mp-684904} |
| RD_668298136271_000 | computation | Reference Data From Materials Project: {formula:CsB5(H2O3)4,spaceGroup:P2_1/c,id:mp-23742} |
| RD_668304753934_000 | computation | Reference Data From Materials Project: {formula:Er3Pb4F17,spaceGroup:P1,id:mp-34580} |
| RD_668311975432_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768108} |
| RD_668317346398_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770302} |
| RD_668331599777_000 | computation | Reference Data From Materials Project: {formula:Ta2CrFe,spaceGroup:Fm-3m,id:mp-867779} |
| RD_668333117658_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:P2_1/c,id:mp-849252} |
| RD_668333790925_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P-1,id:mp-540269} |
| RD_668343296580_000 | computation | Reference Data From Materials Project: {formula:TbCuGe,spaceGroup:P6_3mc,id:mp-9387} |
| RD_668371522913_000 | computation | Reference Data From Materials Project: {formula:Ce3CuSnSe7,spaceGroup:P6_3,id:mp-542806} |
| RD_668374556957_000 | computation | Reference Data From Materials Project: {formula:Sr(CuSb)2,spaceGroup:P4/nmm,id:mp-505515} |
| RD_668382233247_000 | computation | Reference Data From Materials Project: {formula:TaRu,spaceGroup:P4/mmm,id:mp-1601} |
| RD_668387322816_000 | computation | Reference Data From Materials Project: {formula:RbMn4(AsO4)3,spaceGroup:Pmnn,id:mp-19544} |
| RD_668389747813_000 | computation | Reference Data From Materials Project: {formula:V4SnO12,spaceGroup:C2,id:mp-771685} |
| RD_668393596368_000 | computation | Reference Data From Materials Project: {formula:Ca3Hg2,spaceGroup:P4/mbm,id:mp-11288} |
| RD_668402698570_000 | computation | Reference Data From Materials Project: {formula:H2Os4Pt(CO)15,spaceGroup:P2_1/c,id:mp-740758} |
| RD_668413715430_000 | computation | Reference Data From Materials Project: {formula:Na2CaSiO4,spaceGroup:P2_13,id:mp-555342} |
| RD_668428239686_000 | computation | Reference Data From Materials Project: {formula:B2Os,spaceGroup:Pmnm,id:mp-2850} |
| RD_668431202890_000 | computation | Reference Data From Materials Project: {formula:Ce2PbSe4,spaceGroup:I-42d,id:mp-676072} |
| RD_668456212602_000 | computation | Reference Data From Materials Project: {formula:Cd4P6SN12,spaceGroup:I-43m,id:mp-8921} |
| RD_668476467470_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-780136} |
| RD_668481606397_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_668502962138_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:P2_1/c,id:mp-2287} |
| RD_668509272732_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Fe3O16,spaceGroup:Cm,id:mp-772481} |
| RD_668519042478_000 | computation | Reference Data From Materials Project: {formula:GdZnGe,spaceGroup:P6_3/mmc,id:mp-13159} |
| RD_668520210822_000 | computation | Reference Data From Materials Project: {formula:KNbCl6,spaceGroup:P2_1/c,id:mp-671855} |
| RD_668521391723_000 | computation | Reference Data From Materials Project: {formula:Na3SbSe4,spaceGroup:I-43m,id:mp-8703} |
| RD_668567265681_000 | computation | Reference Data From Materials Project: {formula:PuH2,spaceGroup:Fm-3m,id:mp-24720} |
| RD_668578184164_000 | computation | Reference Data From Materials Project: {formula:Li2FePO4F,spaceGroup:P1,id:mp-25688} |
| RD_668580484985_000 | computation | Reference Data From Materials Project: {formula:MnSiO3,spaceGroup:P-1,id:mp-565815} |
| RD_668600404921_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:Fm-3m,id:mp-24201} |
| RD_668606545423_000 | computation | Reference Data From Materials Project: {formula:YInPt,spaceGroup:P-62m,id:mp-19740} |
| RD_668613219150_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_668618472116_000 | computation | CSi in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_668667902354_000 | computation | Reference Data From Materials Project: {formula:RbAs7H24C8N3,spaceGroup:P2_1/c,id:mp-707888} |
| RD_668682509192_000 | computation | Reference Data From Materials Project: {formula:Tm3TaO7,spaceGroup:Pnma,id:mp-779096} |
| RD_668711157743_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:Pmcn,id:mp-669473} |
| RD_668713945003_000 | computation | Reference Data From Materials Project: {formula:Mg2As2O7,spaceGroup:C2/m,id:mp-5618} |
| RD_668714235282_000 | computation | W in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_668719360986_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:R-3m,id:mp-25571} |
| RD_668722990942_000 | computation | CN in AFLOW crystal prototype A3B2_cP20_221_j_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_668755410428_000 | computation | Reference Data From Materials Project: {formula:LuGeIr,spaceGroup:Pmnb,id:mp-10999} |
| RD_668761274070_000 | computation | Reference Data From Materials Project: {formula:NCl3,spaceGroup:Pnma,id:mp-540572} |
| RD_668763388493_000 | computation | Reference Data From Materials Project: {formula:BaFe4O7,spaceGroup:P6_3/m,id:mp-540567} |
| RD_668763748765_000 | computation | Reference Data From Materials Project: {formula:BaTiS3,spaceGroup:P6_3/mmc,id:mp-7073} |
| RD_668768289392_000 | computation | Reference Data From Materials Project: {formula:Ga2HgO4,spaceGroup:Fd-3m,id:mp-755239} |
| RD_668777073887_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni(PO4)4,spaceGroup:Pm,id:mp-770952} |
| RD_668785876164_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr2S7,spaceGroup:P4_2/mnm,id:mp-8570} |
| RD_668804611510_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:P2_1/c,id:mp-542604} |
| RD_668833560480_000 | computation | Reference Data From Materials Project: {formula:LaSe,spaceGroup:Fm-3m,id:mp-1161} |
| RD_668844376142_000 | computation | Reference Data From Materials Project: {formula:Dy3MnB7,spaceGroup:Cmcm,id:mp-14356} |
| RD_668851122663_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P6/mmm,id:mp-722903} |
| RD_668853906282_000 | computation | Reference Data From Materials Project: {formula:La2GeI2,spaceGroup:P-3m1,id:mp-570597} |
| RD_668854476648_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:Fm-3m,id:mp-957} |
| RD_668881051820_000 | computation | Reference Data From Materials Project: {formula:BaLiP,spaceGroup:P6_3/mmc,id:mp-13277} |
| RD_668886193995_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:I4_1md,id:mp-776939} |
| RD_668893276175_000 | computation | Reference Data From Materials Project: {formula:HoSF,spaceGroup:P4/nmm,id:mp-10931} |
| RD_668899701409_000 | computation | Reference Data From Materials Project: {formula:SiP,spaceGroup:F-43m,id:mp-8097} |
| RD_668919445218_000 | computation | Reference Data From Materials Project: {formula:Mg3ReH7,spaceGroup:P6_3/mmc,id:mp-643061} |
| RD_668934090724_000 | computation | Reference Data From Materials Project: {formula:Cs3BAs2,spaceGroup:C2/c,id:mp-573658} |
| RD_668954070030_000 | computation | Reference Data From Materials Project: {formula:Ba3In2(HO)12,spaceGroup:Ia-3d,id:mp-740719} |
| RD_668962364921_000 | computation | Reference Data From Materials Project: {formula:TiSiRu,spaceGroup:I2mb,id:mp-11560} |
| RD_668997605636_000 | computation | Reference Data From Materials Project: {formula:NaTmO2,spaceGroup:I4_1/amd,id:mp-754334} |
| RD_669005050143_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P-6m2,id:mp-755264} |
| RD_669015944880_000 | computation | Reference Data From Materials Project: {formula:UMoO5,spaceGroup:Pccb,id:mp-618968} |
| RD_669016579067_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-568908} |
| RD_669017808357_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_400335169117_000 and ClusterEnergyAndForces_4atom_Si__TE_400335169117_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_669023600447_000 | computation | Reference Data From Materials Project: {formula:TbNa2O3,spaceGroup:P-1,id:mp-771975} |
| RD_669028439182_000 | computation | Reference Data From Materials Project: {formula:BiOF3,spaceGroup:P2_1/c,id:mp-753455} |
| RD_669034353042_000 | computation | Reference Data From Materials Project: {formula:Cs3BiSe3,spaceGroup:P2_13,id:mp-581738} |
| RD_669034435457_000 | computation | Reference Data From Materials Project: {formula:PrMn4(CuO4)3,spaceGroup:Im3,id:mp-640853} |
| RD_669037529032_000 | computation | Reference Data From Materials Project: {formula:Ba3Al3Ga2,spaceGroup:P6_3/mmc,id:mp-569218} |
| RD_669038781172_000 | computation | Reference Data From Materials Project: {formula:Cu(IrS2)2,spaceGroup:Fd-3m,id:mp-15065} |
| RD_669069917072_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_669074167031_000 | computation | Reference Data From Materials Project: {formula:Ho(NiP)2,spaceGroup:I4/mmm,id:mp-2906} |
| RD_669087066107_000 | computation | Reference Data From Materials Project: {formula:Lu2P4O13,spaceGroup:P2_1/c,id:mp-780377} |
| RD_669098570739_000 | computation | Ta in AFLOW crystal prototype A_tP22_136_af2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_669104685109_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P1,id:mp-779255} |
| RD_669110804175_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_468052402821_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_468052402821_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 108 irredundant k-points). |
| RD_669118029761_000 | computation | Reference Data From Materials Project: {formula:Li6Mg(Ni6O13)2,spaceGroup:P1,id:mp-762905} |
| RD_669125422353_000 | computation | Reference Data From Materials Project: {formula:Mg4Al9Cu(SiO4)9,spaceGroup:P2,id:mp-695202} |
| RD_669127716641_000 | computation | Reference Data From Materials Project: {formula:PaB3,spaceGroup:P6_3/mmc,id:mp-862847} |
| RD_669130523916_000 | computation | Reference Data From Materials Project: {formula:K4GeSe4,spaceGroup:P-43n,id:mp-568847} |
| RD_669136238509_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571660} |
| RD_669177002905_000 | computation | Reference Data From Materials Project: {formula:LiNiOF,spaceGroup:P4/nmm,id:mp-765787} |
| RD_669207514964_000 | computation | Reference Data From Materials Project: {formula:NaV24O58,spaceGroup:P1,id:mp-765714} |
| RD_669227076288_000 | computation | Reference Data From Materials Project: {formula:GaPO4,spaceGroup:P3_121,id:mp-4122} |
| RD_669323463140_000 | computation | Reference Data From Materials Project: {formula:Li(WO3)2,spaceGroup:Immm,id:mp-774144} |
| RD_669327791328_000 | computation | Reference Data From Materials Project: {formula:DySnPd,spaceGroup:Pmnb,id:mp-30618} |
| RD_669328126140_000 | computation | Reference Data From Materials Project: {formula:RbTeF5,spaceGroup:Pmcn,id:mp-556785} |
| RD_669334216135_000 | computation | Reference Data From Materials Project: {formula:TaGeRh,spaceGroup:F-43m,id:mp-961727} |
| RD_669357146777_000 | computation | Reference Data From Materials Project: {formula:K2TaAgS4,spaceGroup:Fddd,id:mp-15216} |
| RD_669357400018_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3C,spaceGroup:Fd-3m,id:mp-703492} |
| RD_669367309301_000 | computation | Reference Data From Materials Project: {formula:Lu2CuIr,spaceGroup:Fm-3m,id:mp-865829} |
| RD_669367839923_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-774378} |
| RD_669432254673_000 | computation | Reference Data From Materials Project: {formula:Li2TiF6,spaceGroup:P4_2/mnm,id:mp-7603} |
| RD_669442126735_000 | computation | Reference Data From Materials Project: {formula:Tm2AgIr,spaceGroup:Fm-3m,id:mp-865300} |
| RD_669462270624_000 | computation | Reference Data From Materials Project: {formula:LuCd2,spaceGroup:P6/mmm,id:mp-865732} |
| RD_669482558313_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pbca,id:mp-868144} |
| RD_669488191272_000 | computation | Reference Data From Materials Project: {formula:In5Br7,spaceGroup:C2/c,id:mp-568546} |
| RD_669499491129_000 | computation | Reference Data From Materials Project: {formula:LaBi,spaceGroup:Fm-3m,id:mp-22926} |
| RD_669500772161_000 | computation | Reference Data From Materials Project: {formula:Na3CdPCO7,spaceGroup:P2_1/m,id:mp-767430} |
| RD_669523400270_000 | computation | Reference Data From Materials Project: {formula:KNi(PO3)3,spaceGroup:R3,id:mp-567084} |
| RD_669548592704_000 | computation | Reference Data From Materials Project: {formula:LiMgB3(H9N)2,spaceGroup:P6_3,id:mp-866665} |
| RD_669548780296_000 | computation | Reference Data From Materials Project: {formula:ZrGa3,spaceGroup:I4/mmm,id:mp-30685} |
| RD_669571526955_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1,id:mp-763455} |
| RD_669589982726_000 | computation | FNa 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_669596085976_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3SnO8,spaceGroup:R-3m,id:mp-770989} |
| RD_669603139473_000 | computation | Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576} |
| RD_669638228913_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_697429508294_000 and ClusterEnergyAndForces_7atom_Si__TE_697429508294_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_669638866780_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-768070} |
| RD_669670695528_000 | computation | Reference Data From Materials Project: {formula:LiV2F9,spaceGroup:Cc,id:mp-767723} |
| RD_669674228494_000 | computation | Reference Data From Materials Project: {formula:V2Cd4(TeO5)3,spaceGroup:P2_12_12_1,id:mp-578817} |
| RD_669683686491_000 | computation | Reference Data From Materials Project: {formula:ZrSCl6O,spaceGroup:P2_1/c,id:mp-554265} |
| RD_669692894767_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_669708362606_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2C4SO16,spaceGroup:P1,id:mp-768256} |
| RD_669718347605_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_669745671328_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850171} |
| RD_669746724120_000 | computation | Reference Data From Materials Project: {formula:Na2RuH4C5(N2O)3,spaceGroup:Pnnm,id:mp-695945} |
| RD_669753429550_000 | computation | Reference Data From Materials Project: {formula:NbCd3,spaceGroup:Pm-3m,id:mp-11309} |
| RD_669763038727_000 | computation | Reference Data From Materials Project: {formula:La3U2O10,spaceGroup:C2/m,id:mp-676517} |
| RD_669782983255_000 | computation | Reference Data From Materials Project: {formula:Rb2UF6,spaceGroup:Cmcm,id:mp-13595} |
| RD_669784287698_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_669791390741_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:R-3m,id:mp-25433} |
| RD_669792106736_000 | computation | Reference Data From Materials Project: {formula:NaZnAsO4,spaceGroup:P6_3,id:mp-6566} |
| RD_669796453351_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P1,id:mp-778791} |
| RD_669798498862_000 | computation | Ga in AFLOW crystal prototype A_cI12_220_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_669808277873_000 | computation | Reference Data From Materials Project: {formula:MgH2,spaceGroup:Pmnb,id:mp-23712} |
| RD_669818890508_000 | computation | Reference Data From Materials Project: {formula:CaSn3,spaceGroup:Pm-3m,id:mp-11290} |
| RD_669823288219_000 | computation | Reference Data From Materials Project: {formula:Nd(MnGe)2,spaceGroup:I4/mmm,id:mp-21420} |
| RD_669825263897_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pnam,id:mp-753605} |
| RD_669831596908_000 | computation | Reference Data From Materials Project: {formula:Ba2LiOsO6,spaceGroup:Fm-3m,id:mp-10584} |
| RD_669834625212_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:P6_3/m,id:mp-13852} |
| RD_669838262531_000 | computation | Reference Data From Materials Project: {formula:NdSn3,spaceGroup:Pm-3m,id:mp-1977} |
| RD_669841622195_000 | computation | Reference Data From Materials Project: {formula:Cl2O7,spaceGroup:C2/c,id:mp-31050} |
| RD_669855470784_000 | computation | Reference Data From Materials Project: {formula:TmSeO3F,spaceGroup:P2_1/c,id:mp-557457} |
| RD_669866552475_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3O8,spaceGroup:R-3m,id:mp-771986} |
| RD_669873572432_000 | computation | Reference Data From Materials Project: {formula:RuO2,spaceGroup:Pa3,id:mp-8909} |
| RD_669901195312_000 | computation | Reference Data From Materials Project: {formula:Li2W2O7,spaceGroup:P-1,id:mp-540541} |
| RD_669906978874_000 | computation | Reference Data From Materials Project: {formula:HoClO,spaceGroup:P4/nmm,id:mp-29731} |
| RD_669920480627_000 | computation | Reference Data From Materials Project: {formula:SrGe2,spaceGroup:P-3m1,id:mp-7390} |
| RD_669940196014_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:P3_121,id:mp-5189} |
| RD_669940899060_000 | computation | OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_669942523969_000 | computation | Reference Data From Materials Project: {formula:PuS,spaceGroup:Fm-3m,id:mp-2086} |
| RD_669955878836_000 | computation | Reference Data From Materials Project: {formula:ScZnCu2,spaceGroup:Fm-3m,id:mp-867896} |
| RD_669967916184_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779397} |
| RD_670030016361_000 | computation | Reference Data From Materials Project: {formula:Li2V4OF12,spaceGroup:P1,id:mp-766147} |
| RD_670050727093_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P2_1,id:mp-760918} |
| RD_670060992324_000 | computation | Reference Data From Materials Project: {formula:MgInCu4,spaceGroup:F-43m,id:mp-30587} |
| RD_670068784086_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:C222_1,id:mp-769696} |
| RD_670105308371_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_670141015777_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni3F10,spaceGroup:C2/m,id:mp-553999} |
| RD_670160741470_000 | computation | Reference Data From Materials Project: {formula:Hg4Pb2N6O19,spaceGroup:Fd-3m,id:mp-646297} |
| RD_670169752977_000 | computation | Reference Data From Materials Project: {formula:Mo3Se4,spaceGroup:R-3,id:mp-21021} |
| RD_670172967815_000 | computation | Reference Data From Materials Project: {formula:EuK3V2O8,spaceGroup:P2_1/m,id:mp-562289} |
| RD_670192615857_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3Cu3O16,spaceGroup:Cm,id:mp-752651} |
| RD_670201277591_000 | computation | Reference Data From Materials Project: {formula:NdSbPt,spaceGroup:P6_3mc,id:mp-15839} |
| RD_670208860719_000 | computation | Reference Data From Materials Project: {formula:BaSi2CuO6,spaceGroup:I4_1/acd,id:mp-565843} |
| RD_670225386117_000 | computation | Reference Data From Materials Project: {formula:Mn2BeO4,spaceGroup:Pnma,id:mp-770881} |
| RD_670227749644_000 | computation | Reference Data From Materials Project: {formula:LaMnSi,spaceGroup:P4/nmm,id:mp-19737} |
| RD_670230371010_000 | computation | Reference Data From Materials Project: {formula:Ge9Pd25,spaceGroup:P-3,id:mp-15843} |
| RD_670235106589_000 | computation | Reference Data From Materials Project: {formula:SmFe2,spaceGroup:Fd-3m,id:mp-1729} |
| RD_670236938134_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:R-3c,id:mp-779545} |
| RD_670240484799_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_670242734437_000 | computation | Reference Data From Materials Project: {formula:Mn2V3Ni(PO4)6,spaceGroup:R3,id:mp-774360} |
| RD_670245835165_000 | computation | Reference Data From Materials Project: {formula:Li5Mn(CO3)4,spaceGroup:P2_1/c,id:mp-765023} |
| RD_670247519647_000 | computation | Reference Data From Materials Project: {formula:Li2VPO6,spaceGroup:Pc2_1n,id:mp-617172} |
| RD_670248440849_000 | computation | Reference Data From Materials Project: {formula:Sc2MnSe4,spaceGroup:Fd-3m,id:mp-14928} |
| RD_670269618674_000 | computation | Reference Data From Materials Project: {formula:UPt3,spaceGroup:P6_3/mmc,id:mp-30855} |
| RD_670270357336_000 | computation | Reference Data From Materials Project: {formula:PuOF,spaceGroup:F-43m,id:mp-35612} |
| RD_670320114090_000 | computation | Reference Data From Materials Project: {formula:Ho3Pd2,spaceGroup:P4/mbm,id:mp-12544} |
| RD_670323307191_000 | computation | Reference Data From Materials Project: {formula:TaRh3,spaceGroup:Pm-3m,id:mp-1020} |
| RD_670327435095_000 | computation | Reference Data From Materials Project: {formula:La10Si8O3,spaceGroup:P6/mmm,id:mp-555465} |
| RD_670336178091_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_670344348225_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_54_abcd_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_670352073163_000 | computation | Reference Data From Materials Project: {formula:Rb3As11,spaceGroup:Pnca,id:mp-542233} |
| RD_670394650553_000 | computation | Reference Data From Materials Project: {formula:Rb3V2Br9,spaceGroup:P6_3/mmc,id:mp-650503} |
| RD_670402242767_000 | computation | Reference Data From Materials Project: {formula:Nb3SnS6,spaceGroup:P6_322,id:mp-557640} |
| RD_670403691423_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764109} |
| RD_670408461632_000 | computation | Reference Data From Materials Project: {formula:Ce7Ru3,spaceGroup:P6_3mc,id:mp-31164} |
| RD_670460624527_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P-4b2,id:mp-772861} |
| RD_670472793000_000 | computation | Reference Data From Materials Project: {formula:Sr5La3Mn8(O5F)4,spaceGroup:P1,id:mp-698712} |
| RD_670494900539_000 | computation | Reference Data From Materials Project: {formula:Li6MgBr8,spaceGroup:Fm-3m,id:mp-29008} |
| RD_670502550505_000 | computation | Reference Data From Materials Project: {formula:KBaIn2(PO4)3,spaceGroup:P1,id:mp-695157} |
| RD_670508103709_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_670510918580_000 | computation | Reference Data From Materials Project: {formula:LiPdAu2,spaceGroup:Fm-3m,id:mp-861930} |
| RD_670539482501_000 | computation | Reference Data From Materials Project: {formula:LiMn3P3O11,spaceGroup:P2_1/c,id:mp-849446} |
| RD_670557948049_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_670559751351_000 | computation | Reference Data From Materials Project: {formula:H3N,spaceGroup:P2_13,id:mp-779689} |
| RD_670581047922_000 | computation | Reference Data From Materials Project: {formula:BaCd11,spaceGroup:I4_1/amd,id:mp-31216} |
| RD_670587425475_000 | computation | Reference Data From Materials Project: {formula:Ba4Ir3O10,spaceGroup:P2_1/c,id:mp-17102} |
| RD_670596917176_000 | computation | Reference Data From Materials Project: {formula:Li2VCr3O8,spaceGroup:P6_3mc,id:mp-772377} |
| RD_670600381482_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2H6S(OF)8,spaceGroup:C2/c,id:mp-23872} |
| RD_670600837318_000 | computation | Reference Data From Materials Project: {formula:Sc6Te2Os,spaceGroup:P-62m,id:mp-11754} |
| RD_670603181533_000 | computation | Reference Data From Materials Project: {formula:BaY2CoO5,spaceGroup:Pmcn,id:mp-622482} |
| RD_670607807343_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568619} |
| RD_670661898361_000 | computation | Reference Data From Materials Project: {formula:SrTm2O4,spaceGroup:Pmnb,id:mp-3446} |
| RD_670664492058_000 | experiment | Experimental data collected from reference material at the University of Minnesota. The 4th Wyckoff site was reported "3j(1/3,!/6,0)" but I assumed that was a typo. |
| RD_670672673088_000 | computation | Reference Data From Materials Project: {formula:Na3(CoO2)5,spaceGroup:Cm,id:mp-868581} |
| RD_670687464454_000 | computation | Reference Data From Materials Project: {formula:Ca9Co(PO4)7,spaceGroup:R3c,id:mp-851050} |
| RD_670709991305_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cm,id:mp-763037} |
| RD_670710254132_000 | computation | Reference Data From Materials Project: {formula:Ba4Sn3O10,spaceGroup:Ccme,id:mp-768510} |
| RD_670712598611_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Fm-3m,id:mp-8641} |
| RD_670719939805_000 | computation | Reference Data From Materials Project: {formula:Na8Nb2Cu4S21,spaceGroup:P22_12_1,id:mp-554071} |
| RD_670754663899_000 | computation | Reference Data From Materials Project: {formula:Ba3La3Ti4NbO18,spaceGroup:R3m,id:mp-677222} |
| RD_670759432217_000 | computation | Reference Data From Materials Project: {formula:Dy2WO6,spaceGroup:P2/c,id:mp-770559} |
| RD_670868743103_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_670875372470_000 | computation | Reference Data From Materials Project: {formula:ZrFe12Si2B,spaceGroup:I-43m,id:mp-667335} |
| RD_670885831407_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:C2/c,id:mp-752605} |
| RD_670896227669_000 | computation | Reference Data From Materials Project: {formula:Na2BeH4,spaceGroup:P2_1/m,id:mp-568987} |
| RD_670898007382_000 | computation | Reference Data From Materials Project: {formula:Sr5Re3ClO15,spaceGroup:Pnam,id:mp-667283} |
| RD_670912164086_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:P6_3cm,id:mp-567430} |
| RD_670921287973_000 | computation | Reference Data From Materials Project: {formula:MnI2,spaceGroup:P-3m1,id:mp-28013} |
| RD_670937045239_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(OF)2,spaceGroup:P2/c,id:mp-766977} |
| RD_670937049063_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_222,id:mp-1222} |
| RD_670945700013_000 | computation | Reference Data From Materials Project: {formula:Ru3W,spaceGroup:P6_3/mmc,id:mp-862655} |
| RD_670948765611_000 | computation | Reference Data From Materials Project: {formula:Pr6S4BrN3,spaceGroup:Pmnb,id:mp-554459} |
| RD_671002577951_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_671023912868_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_671026339151_000 | computation | Reference Data From Materials Project: {formula:TaFeSb,spaceGroup:F-43m,id:mp-631267} |
| RD_671031119050_000 | computation | Reference Data From Materials Project: {formula:K2ZrO3,spaceGroup:Pnam,id:mp-18449} |
| RD_671042060505_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(FeO8)2,spaceGroup:P1,id:mp-761449} |
| RD_671053289055_000 | computation | Reference Data From Materials Project: {formula:Li19Cr4P8O35F,spaceGroup:P1,id:mp-763743} |
| RD_671054307205_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3P8O29,spaceGroup:P1,id:mp-777030} |
| RD_671057754447_000 | computation | Reference Data From Materials Project: {formula:YbLi(PO3)4,spaceGroup:C2/c,id:mp-561390} |
| RD_671081663443_000 | computation | Reference Data From Materials Project: {formula:In2Si2O7,spaceGroup:Fd-3m,id:mp-19784} |
| RD_671084137009_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_671084411533_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-777784} |
| RD_671098334099_000 | computation | Reference Data From Materials Project: {formula:SrFe2(P2O7)2,spaceGroup:P-1,id:mp-565851} |
| RD_671106671271_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnca,id:mp-560203} |
| RD_671134082134_000 | computation | Reference Data From Materials Project: {formula:K4Nb15O24,spaceGroup:C2/m,id:mp-757862} |
| RD_671136557487_000 | computation | Reference Data From Materials Project: {formula:LiMnAsO4,spaceGroup:Pcmn,id:mp-25044} |
| RD_671139719482_000 | computation | Reference Data From Materials Project: {formula:As2O3,spaceGroup:P2_1/c,id:mp-1582} |
| RD_671150965381_000 | computation | Reference Data From Materials Project: {formula:La3SiCuS7,spaceGroup:P6_3,id:mp-504650} |
| RD_671164226597_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_671173771107_000 | computation | Reference Data From Materials Project: {formula:Y2Si3N4O3,spaceGroup:P-42_1m,id:mp-6941} |
| RD_671177227005_000 | computation | Reference Data From Materials Project: {formula:Rb2CuCl4,spaceGroup:Ccme,id:mp-23508} |
| RD_671193948012_000 | computation | Reference Data From Materials Project: {formula:LaNi5,spaceGroup:P6/mmm,id:mp-2317} |
| RD_671195143409_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_671224111173_000 | computation | OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ab4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_671224151765_000 | computation | Reference Data From Materials Project: {formula:Re3As7,spaceGroup:Im-3m,id:mp-2473} |
| RD_671235442139_000 | computation | Reference Data From Materials Project: {formula:Ce2CdPt2,spaceGroup:P4/mbm,id:mp-11964} |
| RD_671236959553_000 | computation | Reference Data From Materials Project: {formula:Na2NpH2(CO3)3,spaceGroup:P-1,id:mp-560905} |
| RD_671254217324_000 | computation | Reference Data From Materials Project: {formula:NaLi2(RuO2)6,spaceGroup:P-3,id:mp-556097} |
| RD_671259832076_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_671260756281_000 | computation | Reference Data From Materials Project: {formula:LiFeAs,spaceGroup:P4/nmm,id:mp-21471} |
| RD_671284382192_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu2(BrO2)2,spaceGroup:I4/mmm,id:mp-545706} |
| RD_671304030092_000 | computation | Reference Data From Materials Project: {formula:HgOsPb2,spaceGroup:Fm-3m,id:mp-631323} |
| RD_671304294423_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-851213} |
| RD_671318767736_000 | computation | Reference Data From Materials Project: {formula:Tm2CuPt,spaceGroup:Fm-3m,id:mp-865317} |
| RD_671339459256_000 | computation | Reference Data From Materials Project: {formula:CeAsRh,spaceGroup:Pmcn,id:mp-10478} |
| RD_671355368281_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PO6)2,spaceGroup:P4_2mc,id:mp-696130} |
| RD_671384172564_000 | computation | Reference Data From Materials Project: {formula:Zr(FeSi)2,spaceGroup:I4/mmm,id:mp-569247} |
| RD_671398376018_000 | computation | Reference Data From Materials Project: {formula:AlH20Ru(Cl3O5)2,spaceGroup:P2_1/c,id:mp-603609} |
| RD_671411063673_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pnma,id:mp-766924} |
| RD_671429701875_000 | computation | Reference Data From Materials Project: {formula:YbDyRh2,spaceGroup:Fm-3m,id:mp-865751} |
| RD_671438465305_000 | computation | Reference Data From Materials Project: {formula:Mg2GeB2Rh5,spaceGroup:P4/mbm,id:mp-505693} |
| RD_671438757100_000 | computation | Reference Data From Materials Project: {formula:Tm2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-21608} |
| RD_671468229788_000 | computation | Reference Data From Materials Project: {formula:Li2AgF4,spaceGroup:P2/c,id:mp-760804} |
| RD_671487674654_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:Pm-3m,id:mp-8218} |
| RD_671492029919_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_671497747468_000 | computation | Reference Data From Materials Project: {formula:HfBeSi,spaceGroup:P6_3/mmc,id:mp-12571} |
| RD_671526644291_000 | computation | Reference Data From Materials Project: {formula:TmSnPd2,spaceGroup:Fm-3m,id:mp-3942} |
| RD_671530787311_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2_1,id:mp-766668} |
| RD_671533963958_000 | computation | Reference Data From Materials Project: {formula:Mn3As2,spaceGroup:Cmc2_1,id:mp-568856} |
| RD_671535857978_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnSb)2,spaceGroup:P-3m1,id:mp-7431} |
| RD_671545511512_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-850096} |
| RD_671549636657_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_671556282113_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P-1,id:mp-780235} |
| RD_671556572324_000 | computation | Reference Data From Materials Project: {formula:CaLaVFeO6,spaceGroup:P1,id:mp-705523} |
| RD_671561587570_000 | computation | Reference Data From Materials Project: {formula:HfZnCo2,spaceGroup:Fm-3m,id:mp-866096} |
| RD_671591306478_000 | computation | Reference Data From Materials Project: {formula:Yb2TiO5,spaceGroup:Cm,id:mp-685819} |
| RD_671592665871_000 | computation | Reference Data From Materials Project: {formula:BaZrS3,spaceGroup:Pbnm,id:mp-540771} |
| RD_671596308773_000 | computation | Reference Data From Materials Project: {formula:YbCO3,spaceGroup:Pbnm,id:mp-758329} |
| RD_671654554861_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_988067713093_000 and ClusterEnergyAndForces_3atom_Si__TE_988067713093_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_671656986969_000 | computation | Reference Data From Materials Project: {formula:LiTi2VO6,spaceGroup:P2_1/c,id:mp-775345} |
| RD_671667347041_000 | computation | Reference Data From Materials Project: {formula:Li2NdSb2,spaceGroup:P4/nmm,id:mp-20106} |
| RD_671678191095_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P2_1,id:mp-780865} |
| RD_671685481875_000 | computation | Reference Data From Materials Project: {formula:LiAsPd2,spaceGroup:Fm-3m,id:mp-862321} |
| RD_671686785480_000 | computation | Reference Data From Materials Project: {formula:CoSe,spaceGroup:P4/nmm,id:mp-604908} |
| RD_671697070603_000 | computation | Reference Data From Materials Project: {formula:Mn3PdN,spaceGroup:Pm-3m,id:mp-10198} |
| RD_671698676856_000 | computation | Reference Data From Materials Project: {formula:SiP2,spaceGroup:Pa3,id:mp-21065} |
| RD_671713925339_000 | computation | Reference Data From Materials Project: {formula:NbCl4,spaceGroup:C2/m,id:mp-31040} |
| RD_671717547702_000 | computation | Reference Data From Materials Project: {formula:VS,spaceGroup:P6_3/mmc,id:mp-1214} |
| RD_671723344308_000 | computation | Reference Data From Materials Project: {formula:CsSmCl3,spaceGroup:Pm-3m,id:mp-567939} |
| RD_671724415528_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-767625} |
| RD_671729231326_000 | computation | Reference Data From Materials Project: {formula:Zn7Mo,spaceGroup:Fm-3m,id:mp-644500} |
| RD_671731025109_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Ni5O12,spaceGroup:C2,id:mp-774237} |
| RD_671753567155_000 | computation | Reference Data From Materials Project: {formula:Na5GdO4,spaceGroup:P4_2/nmc,id:mp-780241} |
| RD_671756798767_000 | computation | Reference Data From Materials Project: {formula:Zr2Au,spaceGroup:I4/mmm,id:mp-2348} |
| RD_671769089178_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pc,id:mp-767020} |
| RD_671785586535_000 | computation | Reference Data From Materials Project: {formula:Sr11(CdSb2)6,spaceGroup:C2/m,id:mp-3195} |
| RD_671786558001_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:P-1,id:mp-763790} |
| RD_671790649716_000 | computation | Reference Data From Materials Project: {formula:Ba3Al3Ga2,spaceGroup:P6_3/mmc,id:mp-569218} |
| RD_671791147073_000 | computation | Reference Data From Materials Project: {formula:LiCd,spaceGroup:Fd-3m,id:mp-1437} |
| RD_671800656591_000 | computation | Reference Data From Materials Project: {formula:ZnFe2(PO4)3,spaceGroup:Pm,id:mp-853180} |
| RD_671807429575_000 | computation | Reference Data From Materials Project: {formula:NaP(HO2)2,spaceGroup:P2_1/c,id:mp-504944} |
| RD_671816239300_000 | computation | Reference Data From Materials Project: {formula:Fe3Co3(TeO8)2,spaceGroup:P1,id:mp-761932} |
| RD_671816759383_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Cr5O16,spaceGroup:P1,id:mp-765030} |
| RD_671820719447_000 | computation | Reference Data From Materials Project: {formula:Rb2MoO4,spaceGroup:C2/m,id:mp-19212} |
| RD_671820794241_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_671849908027_000 | computation | Reference Data From Materials Project: {formula:Na11La7Th2Ti20O60,spaceGroup:P1,id:mp-686371} |
| RD_671850703505_000 | computation | Reference Data From Materials Project: {formula:ScP(H2O3)2,spaceGroup:P2_1/c,id:mp-543042} |
| RD_671861140957_000 | computation | Reference Data From Materials Project: {formula:NdMgNi4,spaceGroup:F-43m,id:mp-11194} |
| RD_671889993604_000 | computation | Reference Data From Materials Project: {formula:ZrTi2O,spaceGroup:Cmmm,id:mp-752953} |
| RD_671908782735_000 | computation | Reference Data From Materials Project: {formula:CuH12(C2N5)2,spaceGroup:P2_1/c,id:mp-600207} |
| RD_671926034201_000 | computation | Reference Data From Materials Project: {formula:GeI2,spaceGroup:P-3m1,id:mp-27922} |
| RD_671963776044_000 | computation | Reference Data From Materials Project: {formula:DySi2,spaceGroup:P6/mmm,id:mp-993} |
| RD_671964550678_000 | computation | Reference Data From Materials Project: {formula:CaCr2O4,spaceGroup:Pnmm,id:mp-554694} |
| RD_671975661486_000 | computation | Reference Data From Materials Project: {formula:V3CuO8,spaceGroup:Cm,id:mp-777133} |
| RD_671983144924_000 | computation | Reference Data From Materials Project: {formula:TbZr4O10,spaceGroup:I4/m,id:mp-754182} |
| RD_671986917183_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773802} |
| RD_671988720035_000 | computation | Reference Data From Materials Project: {formula:Li5V3(NiO5)2,spaceGroup:P-1,id:mp-851083} |
| RD_671991194690_000 | computation | Reference Data From Materials Project: {formula:ZrSe,spaceGroup:P1,id:mp-684965} |
| RD_672004199867_000 | computation | Reference Data From Materials Project: {formula:CsCu(BiS2)2,spaceGroup:Cmc2_1,id:mp-558907} |
| RD_672004450405_000 | computation | Reference Data From Materials Project: {formula:Ba2YSbO6,spaceGroup:Fm-3m,id:mp-14226} |
| RD_672012256474_000 | computation | Reference Data From Materials Project: {formula:NaYH8(CO3)4,spaceGroup:Pc,id:mp-758942} |
| RD_672024276633_000 | computation | Reference Data From Materials Project: {formula:VH9C3O4,spaceGroup:P-1,id:mp-566954} |
| RD_672049285466_000 | computation | Reference Data From Materials Project: {formula:Al11TlO17,spaceGroup:C2cm,id:mp-758571} |
| RD_672052490962_000 | computation | Reference Data From Materials Project: {formula:LiHoGe,spaceGroup:P-62m,id:mp-15820} |
| RD_672053996012_000 | computation | Reference Data From Materials Project: {formula:NaFe8F24,spaceGroup:P-1,id:mp-705867} |
| RD_672066679125_000 | computation | Reference Data From Materials Project: {formula:NdInAg2,spaceGroup:Fm-3m,id:mp-569768} |
| RD_672094614265_000 | computation | Reference Data From Materials Project: {formula:KF3,spaceGroup:P2_12_12_1,id:mp-867934} |
| RD_672097126042_000 | computation | Reference Data From Materials Project: {formula:Fe10O19F,spaceGroup:P1,id:mp-775389} |
| RD_672099497179_000 | computation | Reference Data From Materials Project: {formula:CuH20Se2(NO7)2,spaceGroup:P2_1/c,id:mp-703398} |
| RD_672105518007_000 | computation | Reference Data From Materials Project: {formula:H8C2S3(NO3)2,spaceGroup:P2/c,id:mp-707928} |
| RD_672113260159_000 | computation | Reference Data From Materials Project: {formula:Sr9Mg38,spaceGroup:P6_3/mmc,id:mp-30783} |
| RD_672128837082_000 | computation | Reference Data From Materials Project: {formula:LiMn2F9,spaceGroup:P1,id:mp-766806} |
| RD_672141038770_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P3_121,id:mp-19109} |
| RD_672216574842_000 | computation | Reference Data From Materials Project: {formula:LiGa2Rh,spaceGroup:Fm-3m,id:mp-4913} |
| RD_672221611741_000 | computation | Reference Data From Materials Project: {formula:Sr(GdSe2)2,spaceGroup:I-42d,id:mp-34770} |
| RD_672228014523_000 | computation | Reference Data From Materials Project: {formula:CeTl5Fe2(NO2)12,spaceGroup:Pn3,id:mp-579665} |
| RD_672235969331_000 | computation | Reference Data From Materials Project: {formula:Sm2MoO6,spaceGroup:C2/c,id:mp-25065} |
| RD_672258813840_000 | computation | Reference Data From Materials Project: {formula:K2CeNb5O15,spaceGroup:P4/mbm,id:mp-21546} |
| RD_672261331835_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:Fm-3m,id:mp-2065} |
| RD_672275166330_000 | computation | Reference Data From Materials Project: {formula:Li8HfO6,spaceGroup:P6_3cm,id:mp-770645} |
| RD_672290660277_000 | computation | Reference Data From Materials Project: {formula:CaBr2,spaceGroup:Pmnn,id:mp-22888} |
| RD_672328939070_000 | computation | Reference Data From Materials Project: {formula:Ca2Ga2Si(HO4)2,spaceGroup:I-4,id:mp-760729} |
| RD_672370691181_000 | computation | Reference Data From Materials Project: {formula:Li2CrCuO4,spaceGroup:P2/m,id:mp-773309} |
| RD_672388814451_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P1,id:mp-770144} |
| RD_672392584444_000 | computation | Reference Data From Materials Project: {formula:SrIrO3,spaceGroup:Ccmm,id:mp-17097} |
| RD_672393839106_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:C222_1,id:mp-770411} |
| RD_672395532813_000 | computation | Reference Data From Materials Project: {formula:VH5Se2NO7,spaceGroup:P2_1/m,id:mp-743882} |
| RD_672420661004_000 | computation | Reference Data From Materials Project: {formula:NaH6BrO5,spaceGroup:P-1,id:mp-505179} |
| RD_672421835592_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_672425978143_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(NiO3)2,spaceGroup:C2/c,id:mp-868126} |
| RD_672458214592_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_672480486495_000 | computation | Reference Data From Materials Project: {formula:Sm3Sb4Pt7,spaceGroup:C2/m,id:mp-11185} |
| RD_672484559005_000 | computation | Reference Data From Materials Project: {formula:Ca8MgSi4(ClO8)2,spaceGroup:P1,id:mp-686598} |
| RD_672522459697_000 | computation | Reference Data From Materials Project: {formula:AlBr3,spaceGroup:P2_1/c,id:mp-23288} |
| RD_672525375865_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:R-3m,id:mp-7096} |
| RD_672572900247_000 | computation | Reference Data From Materials Project: {formula:Li2InAu,spaceGroup:F-43m,id:mp-30392} |
| RD_672594668096_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_672599898017_000 | computation | Reference Data From Materials Project: {formula:CdAs,spaceGroup:Pbca,id:mp-7373} |
| RD_672604363363_000 | computation | Reference Data From Materials Project: {formula:NaSr7Cu8(SF)8,spaceGroup:P4mm,id:mp-603276} |
| RD_672626664703_000 | computation | Reference Data From Materials Project: {formula:ZrAsRh,spaceGroup:F-43m,id:mp-961720} |
| RD_672630022076_000 | computation | Reference Data From Materials Project: {formula:UB2Ir3,spaceGroup:P6/mmm,id:mp-10116} |
| RD_672630622554_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Fd-3m,id:mp-36447} |
| RD_672643244743_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_672668264574_000 | computation | Reference Data From Materials Project: {formula:Mg2Co12P7,spaceGroup:P-6,id:mp-10922} |
| RD_672674986500_000 | computation | Reference Data From Materials Project: {formula:Rb11Al14Si10(AgO16)3,spaceGroup:P1,id:mp-686458} |
| RD_672680735851_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P2_1/c,id:mp-697761} |
| RD_672692507039_000 | computation | Reference Data From Materials Project: {formula:Nb4GaS8,spaceGroup:F-43m,id:mp-4139} |
| RD_672702351060_000 | computation | Reference Data From Materials Project: {formula:BaAgP,spaceGroup:P6_3/mmc,id:mp-9899} |
| RD_672734652590_000 | computation | Reference Data From Materials Project: {formula:AlS5N5Cl4,spaceGroup:Pnma,id:mp-558270} |
| RD_672745853795_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(SiO4)2,spaceGroup:P-1,id:mp-762704} |
| RD_672761889100_000 | computation | Reference Data From Materials Project: {formula:Ba3SnO,spaceGroup:Pm-3m,id:mp-29243} |
| RD_672787800094_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775499} |
| RD_672800607171_000 | computation | Reference Data From Materials Project: {formula:Li3V6O16,spaceGroup:Pm,id:mp-771608} |
| RD_672831874349_000 | computation | Reference Data From Materials Project: {formula:K5NaS4(ClO6)2,spaceGroup:P4/mnc,id:mp-557645} |
| RD_672842345643_000 | computation | Reference Data From Materials Project: {formula:Ba5Sb4,spaceGroup:Pnam,id:mp-17399} |
| RD_672853242267_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO6,spaceGroup:P4_2/mnm,id:mp-755588} |
| RD_672866846398_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763009} |
| RD_672876708510_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NO)2,spaceGroup:P-3m1,id:mp-22234} |
| RD_672881665499_000 | computation | Reference Data From Materials Project: {formula:ZnGaNO,spaceGroup:P3m1,id:mp-558498} |
| RD_672897577448_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:R-3m,id:mp-755523} |
| RD_672899415563_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_486545293817_000 and ClusterEnergyAndForces_4atom_Si__TE_486545293817_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_672906728240_000 | computation | Reference Data From Materials Project: {formula:ErCo5,spaceGroup:P6/mmm,id:mp-2740} |
| RD_672909918165_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(NiO4)2,spaceGroup:C2/m,id:mp-780743} |
| RD_672920290400_000 | computation | Reference Data From Materials Project: {formula:Fe2P2H4NO8,spaceGroup:C2/c,id:mp-745200} |
| RD_672935170282_000 | computation | Reference Data From Materials Project: {formula:BiTeCl,spaceGroup:P6_3mc,id:mp-28944} |
| RD_672935653990_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Fe(PO4)6,spaceGroup:P1,id:mp-777439} |
| RD_672941287923_000 | computation | Reference Data From Materials Project: {formula:Bi2B2O7,spaceGroup:P-1,id:mp-768910} |
| RD_672947730440_000 | computation | Reference Data From Materials Project: {formula:La2H22S6N6O23,spaceGroup:C2/c,id:mp-759211} |
| RD_672949296027_000 | computation | Reference Data From Materials Project: {formula:Li2Si3Ni2O9,spaceGroup:P3_2,id:mp-761647} |
| RD_672951266524_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Pm-3m,id:mp-16732} |
| RD_672952191437_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:C2,id:mp-779246} |
| RD_672965596049_000 | computation | Reference Data From Materials Project: {formula:Er4InIr,spaceGroup:F-43m,id:mp-567685} |
| RD_672971268668_000 | computation | Reference Data From Materials Project: {formula:SiSe2,spaceGroup:Imcb,id:mp-568313} |
| RD_672975590753_000 | computation | Reference Data From Materials Project: {formula:InAgSe2,spaceGroup:I-42d,id:mp-20554} |
| RD_673000664012_000 | computation | Reference Data From Materials Project: {formula:NaNO,spaceGroup:P2_1/c,id:mp-3967} |
| RD_673002605941_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764474} |
| RD_673008146428_000 | computation | Reference Data From Materials Project: {formula:InBP2H5NO9,spaceGroup:P-1,id:mp-752709} |
| RD_673010233823_000 | computation | Reference Data From Materials Project: {formula:Re3As7,spaceGroup:Im-3m,id:mp-2473} |
| RD_673023969562_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_673067743649_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-600078} |
| RD_673072646612_000 | computation | Reference Data From Materials Project: {formula:NdAg,spaceGroup:Pm-3m,id:mp-1236} |
| RD_673084460380_000 | computation | Reference Data From Materials Project: {formula:Ti(FeO2)2,spaceGroup:Imma,id:mp-33684} |
| RD_673089229963_000 | computation | Reference Data From Materials Project: {formula:SrNiSn2,spaceGroup:Cmcm,id:mp-862750} |
| RD_673093446779_000 | computation | Reference Data From Materials Project: {formula:ScGeAu,spaceGroup:F-43m,id:mp-961697} |
| RD_673116199479_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:Pnca,id:mp-23055} |
| RD_673120009674_000 | computation | Reference Data From Materials Project: {formula:K3InF6,spaceGroup:Pn3,id:mp-27526} |
| RD_673123233744_000 | computation | Reference Data From Materials Project: {formula:YSiAu,spaceGroup:P6_3mc,id:mp-9025} |
| RD_673129987497_000 | computation | Reference Data From Materials Project: {formula:EuAg5,spaceGroup:P6/mmm,id:mp-542568} |
| RD_673154676357_000 | computation | Reference Data From Materials Project: {formula:MnB2F8,spaceGroup:Pmnb,id:mp-556883} |
| RD_673164885724_000 | computation | Reference Data From Materials Project: {formula:Tc3Os,spaceGroup:P6_3/mmc,id:mp-862779} |
| RD_673176822327_000 | computation | Reference Data From Materials Project: {formula:EuGeO3,spaceGroup:Pm-3m,id:mp-865181} |
| RD_673180546860_000 | computation | Reference Data From Materials Project: {formula:Na3InP2,spaceGroup:P2_1/c,id:mp-21577} |
| RD_673237402755_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2V3O12,spaceGroup:P2_1/c,id:mp-765164} |
| RD_673239028224_000 | computation | Reference Data From Materials Project: {formula:NaAl(H2N)4,spaceGroup:P2_1/c,id:mp-706590} |
| RD_673247468129_000 | computation | Reference Data From Materials Project: {formula:BaPrMn2O6,spaceGroup:P4/mmm,id:mp-19274} |
| RD_673275767015_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_673292089001_000 | computation | Reference Data From Materials Project: {formula:W2OF8,spaceGroup:P2/c,id:mp-765097} |
| RD_673301165574_000 | computation | Reference Data From Materials Project: {formula:Nb4N5,spaceGroup:I4/m,id:mp-7927} |
| RD_673335669820_000 | computation | Reference Data From Materials Project: {formula:SrIn2Pt,spaceGroup:Cmcm,id:mp-20533} |
| RD_673346382991_000 | computation | Reference Data From Materials Project: {formula:Li2GeF6,spaceGroup:P4_2/mnm,id:mp-7791} |
| RD_673355072513_000 | computation | Reference Data From Materials Project: {formula:AlCr2,spaceGroup:I4/mmm,id:mp-1699} |
| RD_673367885975_000 | computation | Reference Data From Materials Project: {formula:AgBiSe2,spaceGroup:I4_1/amd,id:mp-33618} |
| RD_673374488900_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Th, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-37) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_673381529869_000 | computation | Reference Data From Materials Project: {formula:Eu3Al5O12,spaceGroup:Ia-3d,id:mp-21757} |
| RD_673384989111_000 | computation | Reference Data From Materials Project: {formula:InAgTe2,spaceGroup:I-42d,id:mp-22386} |
| RD_673407857325_000 | computation | Reference Data From Materials Project: {formula:Ce3Ni2B2N3,spaceGroup:I4/mmm,id:mp-21136} |
| RD_673410458282_000 | computation | Reference Data From Materials Project: {formula:GaH12C4NCl3,spaceGroup:Pa3,id:mp-600257} |
| RD_673412074821_000 | computation | Ge in AFLOW crystal prototype A_oC16_64_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_673420196828_000 | computation | Reference Data From Materials Project: {formula:CaPbI6,spaceGroup:F2dd,id:mp-771691} |
| RD_673435536518_000 | computation | Reference Data From Materials Project: {formula:LiNb2(PO4)3,spaceGroup:P-1,id:mp-26591} |
| RD_673435880117_000 | computation | Reference Data From Materials Project: {formula:SrMg2N2,spaceGroup:P-3m1,id:mp-10550} |
| RD_673446537329_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_673457494839_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_673479976445_000 | computation | Reference Data From Materials Project: {formula:Hf(CuP)2,spaceGroup:P-3m1,id:mp-15986} |
| RD_673492130193_000 | computation | Reference Data From Materials Project: {formula:V2WO6,spaceGroup:P4_2/mnm,id:mp-25148} |
| RD_673492831678_000 | computation | Reference Data From Materials Project: {formula:CdB2XeF10,spaceGroup:P2_1/c,id:mp-559282} |
| RD_673506924931_000 | computation | Reference Data From Materials Project: {formula:Gd(SiPt)2,spaceGroup:I4/mmm,id:mp-21277} |
| RD_673536598964_000 | computation | Reference Data From Materials Project: {formula:BaNb2O6,spaceGroup:Pmcm,id:mp-640553} |
| RD_673537528363_000 | computation | Reference Data From Materials Project: {formula:TiTc2W,spaceGroup:Fm-3m,id:mp-865810} |
| RD_673582284581_000 | computation | Reference Data From Materials Project: {formula:HoCoSn,spaceGroup:Pmnb,id:mp-5601} |
| RD_673592545279_000 | computation | Reference Data From Materials Project: {formula:LiBi(BO3)2,spaceGroup:P2_1/c,id:mp-755745} |
| RD_673593571421_000 | computation | Reference Data From Materials Project: {formula:K4Ge23,spaceGroup:Pm-3n,id:mp-27800} |
| RD_673604382679_000 | computation | Reference Data From Materials Project: {formula:MoBr3,spaceGroup:Pnmm,id:mp-864746} |
| RD_673607590618_000 | computation | Reference Data From Materials Project: {formula:LiCu3,spaceGroup:I4/mmm,id:mp-862658} |
| RD_673626788001_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_673640016374_000 | computation | Reference Data From Materials Project: {formula:U3MnSb5,spaceGroup:P6_3/mcm,id:mp-20513} |
| RD_673645645669_000 | computation | Reference Data From Materials Project: {formula:LaSeO3F,spaceGroup:P2_1/c,id:mp-555955} |
| RD_673673737516_000 | computation | Reference Data From Materials Project: {formula:La10US16,spaceGroup:P-4,id:mp-675741} |
| RD_673676929749_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_659903041393_000 and ClusterEnergyAndForces_4atom_Si__TE_659903041393_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_673694957236_000 | computation | Reference Data From Materials Project: {formula:In4Bi2S9,spaceGroup:P2_1/m,id:mp-27195} |
| RD_673704103022_000 | computation | Reference Data From Materials Project: {formula:LaYO3,spaceGroup:Pbnm,id:mp-10429} |
| RD_673705687628_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_673713341621_000 | computation | Reference Data From Materials Project: {formula:Ba2NdSbO6,spaceGroup:Fm-3m,id:mp-14292} |
| RD_673767217416_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R3m,id:mp-627401} |
| RD_673779013559_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_673782593087_000 | computation | Reference Data From Materials Project: {formula:Tl4PbI6,spaceGroup:Pmcb,id:mp-29212} |
| RD_673796322909_000 | computation | Reference Data From Materials Project: {formula:Re2H4O9,spaceGroup:P2_1,id:mp-625238} |
| RD_673830477224_000 | computation | Reference Data From Materials Project: {formula:RbNaLi6(SiO4)2,spaceGroup:C2/m,id:mp-560653} |
| RD_673833352332_000 | computation | Reference Data From Materials Project: {formula:LiZnGe,spaceGroup:P-6m2,id:mp-569788} |
| RD_673848676973_000 | computation | Reference Data From Materials Project: {formula:Al2AgCl5O,spaceGroup:Pbca,id:mp-572634} |
| RD_673854506237_000 | computation | Reference Data From Materials Project: {formula:DyInIr,spaceGroup:P-62m,id:mp-22723} |
| RD_673854856379_000 | computation | Br 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_673892095939_000 | computation | Reference Data From Materials Project: {formula:UTi2O6,spaceGroup:C2/m,id:mp-9771} |
| RD_673903431487_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556950} |
| RD_673944889181_000 | computation | Reference Data From Materials Project: {formula:Rb2TlAu3,spaceGroup:Pmma,id:mp-867851} |
| RD_673957976260_000 | computation | Reference Data From Materials Project: {formula:LiCo2P4H3O16,spaceGroup:P1,id:mp-762653} |
| RD_673962257477_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764522} |
| RD_673967377805_000 | computation | Reference Data From Materials Project: {formula:CsHC2,spaceGroup:R3c,id:mp-31476} |
| RD_673994399739_000 | computation | Reference Data From Materials Project: {formula:DySbPt,spaceGroup:F-43m,id:mp-16327} |
| RD_674003280242_000 | computation | Reference Data From Materials Project: {formula:BaCa(PO3)4,spaceGroup:P2_1/c,id:mp-556122} |
| RD_674029842767_000 | computation | Reference Data From Materials Project: {formula:Nb9AsO25,spaceGroup:P4/n,id:mp-759342} |
| RD_674039140411_000 | computation | AlMn in AFLOW crystal prototype A10B3_hP26_194_ahk_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_674048476082_000 | computation | Reference Data From Materials Project: {formula:CrGaFe2,spaceGroup:Fm-3m,id:mp-30570} |
| RD_674069284564_000 | computation | Reference Data From Materials Project: {formula:YSiRh2,spaceGroup:P6_3/mmc,id:mp-28352} |
| RD_674073271716_000 | computation | Reference Data From Materials Project: {formula:K2BaNi(NO2)6,spaceGroup:P1,id:mp-690607} |
| RD_674079409377_000 | computation | Reference Data From Materials Project: {formula:Fe2S,spaceGroup:Cm,id:mp-684641} |
| RD_674094713904_000 | computation | Reference Data From Materials Project: {formula:NaHf2VF11,spaceGroup:C2/m,id:mp-554121} |
| RD_674098326324_000 | computation | Reference Data From Materials Project: {formula:Er2Mg,spaceGroup:I4/mmm,id:mp-13497} |
| RD_674115180960_000 | computation | Reference Data From Materials Project: {formula:NaBiS2,spaceGroup:F2dd,id:mp-675531} |
| RD_674116340813_000 | computation | Reference Data From Materials Project: {formula:Li4Co3(NiO4)3,spaceGroup:P-1,id:mp-778575} |
| RD_674118331884_000 | computation | Reference Data From Materials Project: {formula:K2TcI6,spaceGroup:P2_1/c,id:mp-573568} |
| RD_674131328027_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(SbO8)2,spaceGroup:P1,id:mp-762067} |
| RD_674132015858_000 | computation | Reference Data From Materials Project: {formula:BaAg2,spaceGroup:P6/mmm,id:mp-1241} |
| RD_674132663678_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_674135631593_000 | computation | Reference Data From Materials Project: {formula:LiAlTe2,spaceGroup:I-42d,id:mp-4586} |
| RD_674145523939_000 | computation | Reference Data From Materials Project: {formula:Na2MgAlF7,spaceGroup:I2cm,id:mp-19931} |
| RD_674162753083_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P4_2/n,id:mp-672260} |
| RD_674167717658_000 | computation | Reference Data From Materials Project: {formula:Ca5Ni15B4,spaceGroup:P6_3/mmc,id:mp-28170} |
| RD_674218726744_000 | computation | Reference Data From Materials Project: {formula:Li2Ti6Zn3O16,spaceGroup:P2_1,id:mp-759849} |
| RD_674224043662_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-849703} |
| RD_674231320669_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2O7,spaceGroup:Fd-3m,id:mp-14145} |
| RD_674233437632_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775379} |
| RD_674251433597_000 | computation | Reference Data From Materials Project: {formula:Ca2MnAl2Si3HO13,spaceGroup:P2_1/m,id:mp-745107} |
| RD_674254208860_000 | computation | Reference Data From Materials Project: {formula:NaCeAu2,spaceGroup:Fm-3m,id:mp-865080} |
| RD_674265207375_000 | computation | Reference Data From Materials Project: {formula:KHg2B,spaceGroup:F-43m,id:mp-631525} |
| RD_674280764999_000 | computation | Reference Data From Materials Project: {formula:SmTe,spaceGroup:Fm-3m,id:mp-342} |
| RD_674299553292_000 | computation | Reference Data From Materials Project: {formula:CdGaH14O7F5,spaceGroup:P-1,id:mp-561283} |
| RD_674310475838_000 | computation | Reference Data From Materials Project: {formula:Li2GdIn,spaceGroup:Fm-3m,id:mp-865483} |
| RD_674329662837_000 | computation | Reference Data From Materials Project: {formula:Ba2BiSbO6,spaceGroup:R-3,id:mp-23091} |
| RD_674330557928_000 | computation | Reference Data From Materials Project: {formula:Bi2MoO6,spaceGroup:Cmce,id:mp-567326} |
| RD_674384206674_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_674389612606_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-770704} |
| RD_674407454757_000 | computation | Reference Data From Materials Project: {formula:K2FeH12(SO7)2,spaceGroup:P2_1/c,id:mp-543050} |
| RD_674412456913_000 | computation | Reference Data From Materials Project: {formula:HfCdRh2,spaceGroup:Fm-3m,id:mp-865174} |
| RD_674419419090_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:P6_3mc,id:mp-966800} |
| RD_674421416049_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10IO8,spaceGroup:P1,id:mp-677248} |
| RD_674430907852_000 | computation | Reference Data From Materials Project: {formula:Ca5(CuO2)6,spaceGroup:P2/c,id:mp-29917} |
| RD_674471731242_000 | computation | CSi in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_674497328582_000 | computation | Reference Data From Materials Project: {formula:Yb3H8,spaceGroup:C2/m,id:mp-697915} |
| RD_674497888838_000 | computation | Reference Data From Materials Project: {formula:CsDyCdSe3,spaceGroup:Cmcm,id:mp-11122} |
| RD_674516876946_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(PO4)2,spaceGroup:P2_1/m,id:mp-773352} |
| RD_674518055185_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:I4_1md,id:mp-669555} |
| RD_674552430970_000 | computation | Reference Data From Materials Project: {formula:Te2O5,spaceGroup:P2_1,id:mp-12177} |
| RD_674559473672_000 | computation | Al 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_674569502901_000 | computation | Reference Data From Materials Project: {formula:EuBi2ClO4,spaceGroup:P4/mmm,id:mp-550566} |
| RD_674575881370_000 | computation | Reference Data From Materials Project: {formula:ErAgSn,spaceGroup:P6_3mc,id:mp-569724} |
| RD_674575947308_000 | computation | Reference Data From Materials Project: {formula:NaPN2,spaceGroup:I-42d,id:mp-10572} |
| RD_674596734274_000 | computation | Reference Data From Materials Project: {formula:Sr3La7Ti2Mn8O30,spaceGroup:P1,id:mp-694976} |
| RD_674620097196_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(CO3)3,spaceGroup:Cc2m,id:mp-765400} |
| RD_674623900415_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-764128} |
| RD_674627350815_000 | computation | Reference Data From Materials Project: {formula:Sc2NiPt,spaceGroup:Fm-3m,id:mp-862368} |
| RD_674668529603_000 | computation | Reference Data From Materials Project: {formula:YInO3,spaceGroup:P6_3cm,id:mp-504607} |
| RD_674693217667_000 | computation | Reference Data From Materials Project: {formula:YbLaHg2,spaceGroup:Fm-3m,id:mp-865794} |
| RD_674716262726_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O5F3,spaceGroup:Cc,id:mp-767032} |
| RD_674718322881_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sb,spaceGroup:Fm-3m,id:mp-19904} |
| RD_674724744801_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH8(CO5)2,spaceGroup:P2_1/c,id:mp-24606} |
| RD_674744821007_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:C2/c,id:mp-756251} |
| RD_674747011273_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Cc,id:mp-774736} |
| RD_674752496783_000 | computation | Reference Data From Materials Project: {formula:Zr5Ti7O24,spaceGroup:P2,id:mp-867612} |
| RD_674759216042_000 | computation | Reference Data From Materials Project: {formula:Li5Co4(Si3O10)2,spaceGroup:P1,id:mp-849656} |
| RD_674760845932_000 | computation | Reference Data From Materials Project: {formula:Ce9DyO20,spaceGroup:P-1,id:mp-674320} |
| RD_674778551777_000 | computation | Reference Data From Materials Project: {formula:KLi(WO3)6,spaceGroup:Cm,id:mp-775511} |
| RD_674781674914_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb6CoO24,spaceGroup:P-3m1,id:mp-640790} |
| RD_674824545437_000 | computation | Reference Data From Materials Project: {formula:YTmO3,spaceGroup:P6_3cm,id:mp-768353} |
| RD_674838022374_000 | computation | Reference Data From Materials Project: {formula:Y6O5F8,spaceGroup:P1,id:mp-676605} |
| RD_674864649563_000 | computation | Ca in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_674870355399_000 | computation | Reference Data From Materials Project: {formula:RbNa2Ge17,spaceGroup:Fd-3m,id:mp-16126} |
| RD_674871386657_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:Cc,id:mp-763680} |
| RD_674875717780_000 | computation | Reference Data From Materials Project: {formula:KAl2Br7,spaceGroup:P2_1/c,id:mp-30978} |
| RD_674885834579_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg2SF6,spaceGroup:Fd-3m,id:mp-556900} |
| RD_674894244258_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_498476277337_000 and ClusterEnergyAndForces_7atom_Si__TE_498476277337_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_674902298651_000 | computation | Reference Data From Materials Project: {formula:NpGa3,spaceGroup:Pm-3m,id:mp-20821} |
| RD_674907312182_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P2_1/c,id:mp-783910} |
| RD_674912772798_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:Cm,id:mp-540327} |
| RD_674934928757_000 | computation | Reference Data From Materials Project: {formula:Cr2AsSe,spaceGroup:P-6m2,id:mp-676270} |
| RD_674939839736_000 | computation | Reference Data From Materials Project: {formula:KNi4(PO4)3,spaceGroup:Pmnn,id:mp-647244} |
| RD_674940945808_000 | computation | Reference Data From Materials Project: {formula:Tl2S7N8,spaceGroup:Pmnb,id:mp-542611} |
| RD_674958978505_000 | computation | Reference Data From Materials Project: {formula:Tb(IO3)3,spaceGroup:P2_1/c,id:mp-30948} |
| RD_674992745536_000 | computation | Reference Data From Materials Project: {formula:Bi8Se7,spaceGroup:P-3m1,id:mp-680214} |
| RD_674994347299_000 | computation | Reference Data From Materials Project: {formula:H13C3NF4,spaceGroup:P-1,id:mp-708997} |
| RD_675014651075_000 | computation | Reference Data From Materials Project: {formula:Li7P3S11,spaceGroup:P-1,id:mp-641703} |
| RD_675018094648_000 | computation | Reference Data From Materials Project: {formula:BaSiB,spaceGroup:F-43m,id:mp-631544} |
| RD_675018543091_000 | computation | Reference Data From Materials Project: {formula:Ba3LaRu2O9,spaceGroup:P6_3/mmc,id:mp-558624} |
| RD_675036051534_000 | computation | Reference Data From Materials Project: {formula:ThGeO4,spaceGroup:I4_1/amd,id:mp-4790} |
| RD_675068008249_000 | computation | Reference Data From Materials Project: {formula:ScBe5,spaceGroup:P6/mmm,id:mp-11277} |
| RD_675083711712_000 | computation | Reference Data From Materials Project: {formula:MnAlTc,spaceGroup:F-43m,id:mp-631551} |
| RD_675106644441_000 | computation | Reference Data From Materials Project: {formula:K3ZnH5,spaceGroup:I4/mcm,id:mp-643270} |
| RD_675117956060_000 | computation | Reference Data From Materials Project: {formula:LiY2Ir,spaceGroup:Fm-3m,id:mp-867235} |
| RD_675127916299_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P-1,id:mp-764687} |
| RD_675132378569_000 | computation | Reference Data From Materials Project: {formula:RbLiBi2(MoO4)4,spaceGroup:C2/c,id:mp-650024} |
| RD_675159799479_000 | computation | Reference Data From Materials Project: {formula:NdAl6Si30(N15O)3,spaceGroup:P1,id:mp-532626} |
| RD_675171570829_000 | computation | Reference Data From Materials Project: {formula:K2Se,spaceGroup:Fm-3m,id:mp-8426} |
| RD_675184694160_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co3(TeO8)2,spaceGroup:Cm,id:mp-765522} |
| RD_675191351991_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_844531965834_000 and ClusterEnergyAndForces_3atom_Si__TE_844531965834_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_675195948233_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO)4,spaceGroup:P-43m,id:mp-18939} |
| RD_675205648636_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P4/n,id:mp-763482} |
| RD_675240415161_000 | computation | Reference Data From Materials Project: {formula:LiMn5(P2O7)4,spaceGroup:P-1,id:mp-540517} |
| RD_675255031011_000 | computation | Reference Data From Materials Project: {formula:Lu7Sb3,spaceGroup:I4/mcm,id:mp-569251} |
| RD_675303439711_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:P6_3/mmc,id:mp-143} |
| RD_675332273674_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P6_3/mmc,id:mp-557523} |
| RD_675356301287_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl4Se11,spaceGroup:P-1,id:mp-638104} |
| RD_675361408844_000 | computation | Reference Data From Materials Project: {formula:Y2SiCO7,spaceGroup:P-1,id:mp-556661} |
| RD_675374938946_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_675378713304_000 | computation | Reference Data From Materials Project: {formula:Sm3Re2O9,spaceGroup:P-1,id:mp-541928} |
| RD_675407751342_000 | computation | Reference Data From Materials Project: {formula:Li3BS3,spaceGroup:Pbnm,id:mp-5614} |
| RD_675425086136_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2_1,id:mp-5724} |
| RD_675453131895_000 | computation | Reference Data From Materials Project: {formula:AcZn3,spaceGroup:P6_3/mmc,id:mp-864809} |
| RD_675456866319_000 | computation | Reference Data From Materials Project: {formula:LiCo2(SO4)3,spaceGroup:P2_1/c,id:mp-770593} |
| RD_675465670090_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-779365} |
| RD_675466659912_000 | computation | Reference Data From Materials Project: {formula:Li4V3CoO10,spaceGroup:C2,id:mp-764669} |
| RD_675473493555_000 | computation | Reference Data From Materials Project: {formula:Li7(CoO3)2,spaceGroup:P1,id:mp-764768} |
| RD_675476687927_000 | computation | Reference Data From Materials Project: {formula:SiGeO3,spaceGroup:Pbca,id:mp-769171} |
| RD_675481364775_000 | computation | Reference Data From Materials Project: {formula:NbBi4BrO8,spaceGroup:Pbcn,id:mp-561382} |
| RD_675494655068_000 | computation | Reference Data From Materials Project: {formula:Ca2Mg5Si8(O11F)2,spaceGroup:C2/m,id:mp-557662} |
| RD_675497179739_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pccb,id:mp-556132} |
| RD_675508270153_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-778865} |
| RD_675527894717_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_380856285048_000 and ClusterEnergyAndForces_7atom_Si__TE_380856285048_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_675537868701_000 | computation | Reference Data From Materials Project: {formula:K3Nd2(NO3)9,spaceGroup:P4_332,id:mp-649470} |
| RD_675544670631_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_224387561075_000 and ClusterEnergyAndForces_6atom_Si__TE_224387561075_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_675545976412_000 | computation | Reference Data From Materials Project: {formula:Ho(SiNi5)2,spaceGroup:P4/nmm,id:mp-542390} |
| RD_675567009978_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:Pn2_1m,id:mp-764666} |
| RD_675583348792_000 | computation | Reference Data From Materials Project: {formula:Be(H2N)2,spaceGroup:I4_1/acd,id:mp-28018} |
| RD_675605576537_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P2_13,id:mp-21255} |
| RD_675605744155_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_675615906845_000 | computation | Reference Data From Materials Project: {formula:RbCdAg3(CN)6,spaceGroup:P312,id:mp-568978} |
| RD_675621735722_000 | computation | Reference Data From Materials Project: {formula:Na5CaAl5Fe(SiO3)12,spaceGroup:C2,id:mp-744927} |
| RD_675638907340_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_675640988934_000 | computation | Reference Data From Materials Project: {formula:Ba6Ni25S27,spaceGroup:Pm-3m,id:mp-9415} |
| RD_675669411230_000 | computation | Reference Data From Materials Project: {formula:CoCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-23857} |
| RD_675686548786_000 | computation | Reference Data From Materials Project: {formula:SrSbF5,spaceGroup:Pbcm,id:mp-16903} |
| RD_675692901736_000 | computation | Reference Data From Materials Project: {formula:Co(NiS2)2,spaceGroup:Imcm,id:mp-674355} |
| RD_675702413385_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_675710301228_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_002471259796_000 and ClusterEnergyAndForces_3atom_Si__TE_002471259796_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_675739157291_000 | computation | Reference Data From Materials Project: {formula:Sm2MgAl,spaceGroup:Fm-3m,id:mp-867894} |
| RD_675741634704_000 | computation | Reference Data From Materials Project: {formula:BaYCuTe3,spaceGroup:Cmcm,id:mp-10336} |
| RD_675757367943_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_740658330609_000 and ClusterEnergyAndForces_4atom_Si__TE_740658330609_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_675762049179_000 | computation | Reference Data From Materials Project: {formula:RbPO3,spaceGroup:P2_1/c,id:mp-4135} |
| RD_675778678797_000 | computation | Reference Data From Materials Project: {formula:TlPO3,spaceGroup:Pbna,id:mp-556932} |
| RD_675780011338_000 | computation | Reference Data From Materials Project: {formula:MnAsRh,spaceGroup:P-62m,id:mp-20207} |
| RD_675781163124_000 | computation | Reference Data From Materials Project: {formula:Zr3TlF15,spaceGroup:P1,id:mp-530524} |
| RD_675787198083_000 | computation | Reference Data From Materials Project: {formula:GdTlPd,spaceGroup:P-62m,id:mp-30692} |
| RD_675789370780_000 | computation | Reference Data From Materials Project: {formula:PH3O4,spaceGroup:P2_1/c,id:mp-23902} |
| RD_675789649065_000 | computation | Reference Data From Materials Project: {formula:Y3Ni13B2,spaceGroup:P6/mmm,id:mp-567863} |
| RD_675791932649_000 | computation | Reference Data From Materials Project: {formula:GdTa7O19,spaceGroup:P-6c2,id:mp-770124} |
| RD_675809598446_000 | computation | Reference Data From Materials Project: {formula:Sr11In7,spaceGroup:Fm-3m,id:mp-642322} |
| RD_675818820958_000 | computation | Reference Data From Materials Project: {formula:NaAlSe2,spaceGroup:I4/mcm,id:mp-10166} |
| RD_675820175224_000 | computation | Reference Data From Materials Project: {formula:CdH8C2S2(BrN2)2,spaceGroup:Pnam,id:mp-697260} |
| RD_675849000076_000 | computation | Reference Data From Materials Project: {formula:Li9P8W3O29,spaceGroup:P-3c1,id:mp-777285} |
| RD_675859058719_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_675859560596_000 | computation | Reference Data From Materials Project: {formula:Zr4Pd2O,spaceGroup:Fd-3m,id:mp-22479} |
| RD_675873100896_000 | computation | Reference Data From Materials Project: {formula:Nb2O3F2,spaceGroup:P-1,id:mp-753532} |
| RD_675878333191_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Pm-3m,id:mp-8039} |
| RD_675878350392_000 | computation | Reference Data From Materials Project: {formula:NbFeB,spaceGroup:P-6m2,id:mp-7705} |
| RD_675881465447_000 | computation | Reference Data From Materials Project: {formula:SmInIr,spaceGroup:P-62m,id:mp-21379} |
| RD_675893550122_000 | computation | Reference Data From Materials Project: {formula:YDyO3,spaceGroup:P6_3cm,id:mp-768333} |
| RD_675895540115_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:C2/m,id:mp-3070} |
| RD_675895757987_000 | computation | GaN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_675904487657_000 | computation | Reference Data From Materials Project: {formula:Re3Pd,spaceGroup:P6_3/mmc,id:mp-862586} |
| RD_675913613336_000 | computation | Reference Data From Materials Project: {formula:Li19(FeAs)20,spaceGroup:P1,id:mp-530480} |
| RD_675922702122_000 | computation | Reference Data From Materials Project: {formula:LiBi3(ClO2)2,spaceGroup:Cmcm,id:mp-754206} |
| RD_675927732413_000 | computation | Reference Data From Materials Project: {formula:V3CoO8,spaceGroup:P2_1,id:mp-868771} |
| RD_675928686151_000 | computation | Reference Data From Materials Project: {formula:Na2CuP2O7,spaceGroup:P2_1/c,id:mp-556822} |
| RD_675939734665_000 | computation | Reference Data From Materials Project: {formula:LiCuCSO7,spaceGroup:P2_1,id:mp-768599} |
| RD_675941806491_000 | computation | CdHg in AFLOW crystal prototype A2B_tI6_139_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_675974944011_000 | computation | Reference Data From Materials Project: {formula:P(HO)3,spaceGroup:Pc,id:mp-625254} |
| RD_676045980981_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:P6_3/m,id:mp-582819} |
| RD_676055868045_000 | computation | Reference Data From Materials Project: {formula:Tb2IrPd,spaceGroup:Fm-3m,id:mp-867236} |
| RD_676089848662_000 | computation | Reference Data From Materials Project: {formula:ScH16C3S3O17F9,spaceGroup:Pm,id:mp-693773} |
| RD_676097278519_000 | computation | Reference Data From Materials Project: {formula:Gd3AuO6,spaceGroup:P-1,id:mp-10559} |
| RD_676103826956_000 | computation | Reference Data From Materials Project: {formula:YHg,spaceGroup:Pm-3m,id:mp-2399} |
| RD_676125925202_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Fm-3m,id:mp-2229} |
| RD_676133242904_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_676142902111_000 | computation | Reference Data From Materials Project: {formula:Ca(SeO3)2,spaceGroup:P2_1/c,id:mp-772779} |
| RD_676159144395_000 | computation | Reference Data From Materials Project: {formula:Mg2Ga5Cu6,spaceGroup:Pm3,id:mp-30910} |
| RD_676165812860_000 | computation | Reference Data From Materials Project: {formula:YbGdHg2,spaceGroup:Fm-3m,id:mp-866038} |
| RD_676176470140_000 | computation | Reference Data From Materials Project: {formula:Y2Ge2O7,spaceGroup:P-1,id:mp-769346} |
| RD_676180552068_000 | computation | Reference Data From Materials Project: {formula:BeAl2O4,spaceGroup:Pcmn,id:mp-3081} |
| RD_676180639346_000 | computation | Reference Data From Materials Project: {formula:Li2Mg2MnFe(PO4)4,spaceGroup:P1,id:mp-849669} |
| RD_676199260016_000 | computation | Reference Data From Materials Project: {formula:Ba6Ga2Co11O26,spaceGroup:P-3m1,id:mp-642047} |
| RD_676200136879_000 | computation | Reference Data From Materials Project: {formula:Ce6P17Pd6,spaceGroup:I-43m,id:mp-504776} |
| RD_676218113599_000 | computation | Reference Data From Materials Project: {formula:SrMgGe,spaceGroup:Pmnb,id:mp-15643} |
| RD_676252076278_000 | computation | Reference Data From Materials Project: {formula:Cs2TaS6,spaceGroup:P-3m1,id:mp-36254} |
| RD_676299424127_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_676305932329_000 | computation | Reference Data From Materials Project: {formula:Mn3V2(SiO4)3,spaceGroup:Ia-3d,id:mp-19549} |
| RD_676319624227_000 | computation | Reference Data From Materials Project: {formula:Li16Fe4SiO16,spaceGroup:P1,id:mp-761343} |
| RD_676339948646_000 | computation | Reference Data From Materials Project: {formula:Yb2PdRh,spaceGroup:Fm-3m,id:mp-864882} |
| RD_676341706770_000 | computation | Reference Data From Materials Project: {formula:Cr4(Ga2Se5)3,spaceGroup:Cm,id:mp-676814} |
| RD_676350879299_000 | computation | Reference Data From Materials Project: {formula:TiCu(PO4)2,spaceGroup:P2_1/m,id:mp-755864} |
| RD_676359843962_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(TeO4)3,spaceGroup:P1,id:mp-771794} |
| RD_676367600075_000 | computation | Reference Data From Materials Project: {formula:FeSiW,spaceGroup:F-43m,id:mp-961653} |
| RD_676398071309_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_108038167519_000 and ClusterEnergyAndForces_5atom_Si__TE_108038167519_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_676406041130_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_676418290592_000 | computation | Reference Data From Materials Project: {formula:Cu3(BiI4)4,spaceGroup:Cm,id:mp-675786} |
| RD_676436514832_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_676440606084_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_676441554945_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_676452124329_000 | computation | GaN in AFLOW crystal prototype AB_hP4_194_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_676462646897_000 | computation | Reference Data From Materials Project: {formula:RbBrF4,spaceGroup:I4/mcm,id:mp-28577} |
| RD_676522337033_000 | computation | Reference Data From Materials Project: {formula:K2Mg2(SO4)3,spaceGroup:P2_13,id:mp-6299} |
| RD_676529294505_000 | computation | Reference Data From Materials Project: {formula:Mn2Sn,spaceGroup:P6_3/mmc,id:mp-22514} |
| RD_676533000053_000 | computation | Reference Data From Materials Project: {formula:Cr4P2O9,spaceGroup:P2_1/c,id:mp-773396} |
| RD_676542452129_000 | computation | Reference Data From Materials Project: {formula:YbCuSb,spaceGroup:P6_3mc,id:mp-11701} |
| RD_676559039861_000 | computation | Reference Data From Materials Project: {formula:Ce3MnAlS7,spaceGroup:P6_3,id:mp-866500} |
| RD_676570639011_000 | computation | Reference Data From Materials Project: {formula:LaNdI4,spaceGroup:C2/c,id:mp-569670} |
| RD_676585280801_000 | computation | Reference Data From Materials Project: {formula:Te4P2O13,spaceGroup:P2_1/c,id:mp-29215} |
| RD_676609744118_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_676620203984_000 | computation | Reference Data From Materials Project: {formula:BaNaCe2C4O12F,spaceGroup:P6_3/mmc,id:mp-542264} |
| RD_676686528228_000 | computation | Reference Data From Materials Project: {formula:Zn2PH2CO7,spaceGroup:P2_1/c,id:mp-23838} |
| RD_676700508536_000 | computation | Reference Data From Materials Project: {formula:LiTa3O8,spaceGroup:Pmma,id:mp-757158} |
| RD_676740419069_000 | computation | Reference Data From Materials Project: {formula:Na2BiBPO7,spaceGroup:P2_1/m,id:mp-771773} |
| RD_676763005036_000 | computation | Reference Data From Materials Project: {formula:LiNbCo3(PO4)6,spaceGroup:P1,id:mp-764445} |
| RD_676776685072_000 | computation | Hg in AFLOW crystal prototype A_hR1_166_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_676788168087_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-764431} |
| RD_676794745894_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-851264} |
| RD_676814148910_000 | computation | Reference Data From Materials Project: {formula:Cs2NaGaF6,spaceGroup:R-3m,id:mp-6163} |
| RD_676827564265_000 | computation | Reference Data From Materials Project: {formula:Ac2IrPd,spaceGroup:Fm-3m,id:mp-866107} |
| RD_676832831805_000 | computation | Reference Data From Materials Project: {formula:CeSe,spaceGroup:Fm-3m,id:mp-2563} |
| RD_676860415946_000 | computation | Reference Data From Materials Project: {formula:Ce3MnBi5,spaceGroup:P6_3/mcm,id:mp-639263} |
| RD_676866168496_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23648} |
| RD_676871653817_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-783911} |
| RD_676873067487_000 | computation | NbNi in AFLOW crystal prototype A7B6_hR13_166_a3c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_676887075187_000 | computation | Reference Data From Materials Project: {formula:Hf3(MnGa3)2,spaceGroup:Pmnm,id:mp-637052} |
| RD_676894095638_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)5,spaceGroup:Pc,id:mp-704942} |
| RD_676895513471_000 | computation | Reference Data From Materials Project: {formula:HoCoC,spaceGroup:P4_2/mmc,id:mp-20906} |
| RD_676905109854_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_1,id:mp-667374} |
| RD_676936134227_000 | computation | Reference Data From Materials Project: {formula:Nd5Ge3,spaceGroup:P6_3/mcm,id:mp-1464} |
| RD_676964756709_000 | computation | Reference Data From Materials Project: {formula:Er(SiRh)2,spaceGroup:I4/mmm,id:mp-5386} |
| RD_676966773226_000 | computation | Reference Data From Materials Project: {formula:LaHg,spaceGroup:Pm-3m,id:mp-734} |
| RD_676973362316_000 | computation | Reference Data From Materials Project: {formula:Ni3Se4,spaceGroup:C2/m,id:mp-573} |
| RD_676982304777_000 | computation | Reference Data From Materials Project: {formula:MnFeO4,spaceGroup:P2/c,id:mp-761315} |
| RD_677004605640_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-779100} |
| RD_677009328159_000 | computation | Reference Data From Materials Project: {formula:Gd2Ru2O7,spaceGroup:Fd-3m,id:mp-505216} |
| RD_677025232117_000 | computation | Reference Data From Materials Project: {formula:Li2AlPCO7,spaceGroup:P2_1/m,id:mp-767214} |
| RD_677027318945_000 | computation | Reference Data From Materials Project: {formula:Mg4(BiO2)9,spaceGroup:P1,id:mp-675509} |
| RD_677034440129_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_677045473744_000 | computation | Reference Data From Materials Project: {formula:ZrBi2,spaceGroup:Pmnn,id:mp-29642} |
| RD_677051820641_000 | computation | Reference Data From Materials Project: {formula:Cs2UO4,spaceGroup:I4/mmm,id:mp-2991} |
| RD_677095288265_000 | computation | Reference Data From Materials Project: {formula:MgZrAu2,spaceGroup:Fm-3m,id:mp-864920} |
| RD_677097993774_000 | computation | Reference Data From Materials Project: {formula:H8S(NO2)2,spaceGroup:Pmnb,id:mp-23876} |
| RD_677111683660_000 | computation | Reference Data From Materials Project: {formula:Sm4MgRh,spaceGroup:F-43m,id:mp-567957} |
| RD_677136024500_000 | computation | Reference Data From Materials Project: {formula:K3La2(NO3)9,spaceGroup:P4_132,id:mp-680063} |
| RD_677169862405_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_677173120488_000 | computation | Reference Data From Materials Project: {formula:Li4(CuO2)3,spaceGroup:C2/m,id:mp-25248} |
| RD_677192635301_000 | computation | Reference Data From Materials Project: {formula:K2SiO3,spaceGroup:P2_1/c,id:mp-15379} |
| RD_677221993223_000 | computation | Reference Data From Materials Project: {formula:MnP4H16(NO8)2,spaceGroup:P-1,id:mp-542425} |
| RD_677230377186_000 | computation | Reference Data From Materials Project: {formula:Y(AlCl4)3,spaceGroup:P3_112,id:mp-570857} |
| RD_677246935210_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_677249223364_000 | computation | Reference Data From Materials Project: {formula:GdCoC,spaceGroup:P4_2/mmc,id:mp-20345} |
| RD_677256819976_000 | computation | Reference Data From Materials Project: {formula:La2AgSn,spaceGroup:Fm-3m,id:mp-867801} |
| RD_677281348122_000 | computation | Reference Data From Materials Project: {formula:Sr10Al2ClF25,spaceGroup:Fd-3m,id:mp-555507} |
| RD_677301144069_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_677309239958_000 | computation | Reference Data From Materials Project: {formula:LiYGe,spaceGroup:P-62m,id:mp-14209} |
| RD_677320365392_000 | computation | Reference Data From Materials Project: {formula:ScHg,spaceGroup:Pm-3m,id:mp-11471} |
| RD_677346991076_000 | computation | PtV 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_677350424795_000 | computation | Reference Data From Materials Project: {formula:LiErS2,spaceGroup:R-3m,id:mp-15791} |
| RD_677356723351_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pcmn,id:mp-767851} |
| RD_677361501474_000 | computation | Reference Data From Materials Project: {formula:Nb3Cl8,spaceGroup:P-3m1,id:mp-29950} |
| RD_677369013092_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Cmmm,id:mp-777005} |
| RD_677381812970_000 | computation | Reference Data From Materials Project: {formula:Gd2W2O9,spaceGroup:Pnab,id:mp-779920} |
| RD_677389331605_000 | computation | Reference Data From Materials Project: {formula:PH9C3S2NClO4,spaceGroup:P2_1/c,id:mp-559704} |
| RD_677402991531_000 | computation | OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_677404342299_000 | computation | Reference Data From Materials Project: {formula:Na2MoO4,spaceGroup:Fd-3m,id:mp-18852} |
| RD_677414556912_000 | computation | Reference Data From Materials Project: {formula:YbInAu2,spaceGroup:Fm-3m,id:mp-568537} |
| RD_677441669515_000 | computation | Reference Data From Materials Project: {formula:GdSi,spaceGroup:Pmcn,id:mp-601371} |
| RD_677472559277_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_677507030633_000 | computation | Reference Data From Materials Project: {formula:LiTi2NbCu2O9,spaceGroup:P1,id:mp-694971} |
| RD_677560723113_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:P-1,id:mp-540477} |
| RD_677564912357_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Pd,spaceGroup:Im-3m,id:mp-641564} |
| RD_677571227085_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pm,id:mp-776004} |
| RD_677585678265_000 | computation | Reference Data From Materials Project: {formula:Te2PdCl10,spaceGroup:P2_1/c,id:mp-28176} |
| RD_677595761946_000 | computation | Reference Data From Materials Project: {formula:Cs3CdI5,spaceGroup:Pnma,id:mp-669317} |
| RD_677607279325_000 | computation | Reference Data From Materials Project: {formula:Sm(CrSi)2,spaceGroup:I4/mmm,id:mp-567830} |
| RD_677607687644_000 | computation | Reference Data From Materials Project: {formula:Pd13Pb9,spaceGroup:C2/c,id:mp-30826} |
| RD_677609507174_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn(Co2O9)2,spaceGroup:Pbam,id:mp-769441} |
| RD_677611092223_000 | computation | Reference Data From Materials Project: {formula:Yb(CdSb)2,spaceGroup:P-3m1,id:mp-9257} |
| RD_677640169483_000 | computation | Reference Data From Materials Project: {formula:Mn3O4,spaceGroup:I4_1/amd,id:mp-18759} |
| RD_677643342935_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-850991} |
| RD_677647214991_000 | computation | Reference Data From Materials Project: {formula:CsTa(CuTe2)2,spaceGroup:P2_1nb,id:mp-505322} |
| RD_677649131759_000 | computation | Reference Data From Materials Project: {formula:K2OsCBr5O,spaceGroup:Pcmn,id:mp-556047} |
| RD_677649252973_000 | computation | K in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_677663573572_000 | computation | Reference Data From Materials Project: {formula:V5BiO10,spaceGroup:P1,id:mp-768045} |
| RD_677663958145_000 | computation | Reference Data From Materials Project: {formula:TmCu,spaceGroup:Pm-3m,id:mp-985} |
| RD_677667569144_000 | computation | Reference Data From Materials Project: {formula:Cr4H67C20(NO)16,spaceGroup:P1,id:mp-706251} |
| RD_677673636738_000 | computation | Reference Data From Materials Project: {formula:Ga(Bi3O5)4,spaceGroup:I23,id:mp-28632} |
| RD_677677713769_000 | computation | Reference Data From Materials Project: {formula:K3Rh(NO2)6,spaceGroup:Fm-3m,id:mp-20364} |
| RD_677688017020_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pn-3m,id:mp-570697} |
| RD_677737433026_000 | computation | Reference Data From Materials Project: {formula:MgTa2N3,spaceGroup:P6_3/mcm,id:mp-39105} |
| RD_677751990995_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Cr3O16,spaceGroup:P1,id:mp-776879} |
| RD_677755500012_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_677783244169_000 | computation | Reference Data From Materials Project: {formula:Bi(W2Cl5)3,spaceGroup:C2/c,id:mp-569822} |
| RD_677801552628_000 | computation | Reference Data From Materials Project: {formula:IrCl3,spaceGroup:C2/m,id:mp-27666} |
| RD_677802973368_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_677808846750_000 | computation | Reference Data From Materials Project: {formula:Ca2NdF7,spaceGroup:Cm,id:mp-675896} |
| RD_677810370662_000 | computation | Reference Data From Materials Project: {formula:EuIn2Au,spaceGroup:Cmcm,id:mp-639496} |
| RD_677812142298_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni5O12,spaceGroup:P2_1,id:mp-762761} |
| RD_677822029275_000 | computation | Reference Data From Materials Project: {formula:LiAu3,spaceGroup:Pm-3m,id:mp-11248} |
| RD_677836342258_000 | computation | Reference Data From Materials Project: {formula:Be2BO3F,spaceGroup:R-3c,id:mp-554023} |
| RD_677852240245_000 | computation | Reference Data From Materials Project: {formula:K3Mn3H2C12O13,spaceGroup:P2_1/c,id:mp-744691} |
| RD_677887580749_000 | computation | Reference Data From Materials Project: {formula:As4C3,spaceGroup:P-43m,id:mp-568505} |
| RD_677889111322_000 | computation | Reference Data From Materials Project: {formula:Rb2NiF6,spaceGroup:Fm-3m,id:mp-556417} |
| RD_677947498799_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P-1,id:mp-769813} |
| RD_677958378444_000 | computation | Reference Data From Materials Project: {formula:LiV3P3(HO6)2,spaceGroup:C2/c,id:mp-778630} |
| RD_677968454780_000 | computation | Reference Data From Materials Project: {formula:Rb3PdF5,spaceGroup:P4/mbm,id:mp-8201} |
| RD_677995685315_000 | computation | Reference Data From Materials Project: {formula:Ca4Bi2O,spaceGroup:I4/mmm,id:mp-551873} |
| RD_678011324923_000 | computation | Reference Data From Materials Project: {formula:LuMgZn2,spaceGroup:Fm-3m,id:mp-865256} |
| RD_678061452360_000 | computation | Reference Data From Materials Project: {formula:ZrPd,spaceGroup:Ccmm,id:mp-13495} |
| RD_678103007405_000 | computation | Reference Data From Materials Project: {formula:VAuS2,spaceGroup:P6_3/mmc,id:mp-11193} |
| RD_678104347626_000 | computation | Reference Data From Materials Project: {formula:TmC2,spaceGroup:I4/mmm,id:mp-269} |
| RD_678105709892_000 | computation | Reference Data From Materials Project: {formula:BaSe,spaceGroup:Pm-3m,id:mp-10680} |
| RD_678119111897_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_678130169596_000 | computation | Reference Data From Materials Project: {formula:ScU3Sb5,spaceGroup:P6_3/mcm,id:mp-13243} |
| RD_678130443931_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1,id:mp-764895} |
| RD_678137237414_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:Fm-3m,id:mp-97} |
| RD_678143124843_000 | computation | Reference Data From Materials Project: {formula:CuSe2O5,spaceGroup:C2/c,id:mp-3199} |
| RD_678178511283_000 | computation | Reference Data From Materials Project: {formula:CrNi3(PO4)4,spaceGroup:Pm,id:mp-774119} |
| RD_678182379650_000 | computation | Reference Data From Materials Project: {formula:Ca3Pb,spaceGroup:Pm-3m,id:mp-30479} |
| RD_678205373972_000 | computation | Reference Data From Materials Project: {formula:Sn(NO3)4,spaceGroup:P2_1/c,id:mp-30989} |
| RD_678219672935_000 | computation | Reference Data From Materials Project: {formula:HoMn2,spaceGroup:Fd-3m,id:mp-2769} |
| RD_678222265359_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764117} |
| RD_678226171073_000 | computation | Reference Data From Materials Project: {formula:PrCuO2,spaceGroup:R-3m,id:mp-13694} |
| RD_678239996534_000 | computation | Reference Data From Materials Project: {formula:DyFe2,spaceGroup:Fd-3m,id:mp-1757} |
| RD_678248948907_000 | computation | Reference Data From Materials Project: {formula:Ce5Y2O13,spaceGroup:R3m,id:mp-753355} |
| RD_678259417594_000 | computation | Reference Data From Materials Project: {formula:Sr2NCl,spaceGroup:R-3m,id:mp-23033} |
| RD_678291392647_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-773772} |
| RD_678294018922_000 | computation | Reference Data From Materials Project: {formula:TaAg7S6,spaceGroup:Pc,id:mp-620369} |
| RD_678342521500_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:Pm,id:mp-764427} |
| RD_678349171026_000 | computation | Reference Data From Materials Project: {formula:TaTiAl,spaceGroup:F-43m,id:mp-631484} |
| RD_678357113457_000 | computation | Reference Data From Materials Project: {formula:MgCuAs,spaceGroup:Pmcn,id:mp-569015} |
| RD_678366682531_000 | computation | Reference Data From Materials Project: {formula:HfNbTc2,spaceGroup:Fm-3m,id:mp-865094} |
| RD_678369634469_000 | computation | Reference Data From Materials Project: {formula:ErInO3,spaceGroup:P6_3cm,id:mp-772217} |
| RD_678371749975_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_2,id:mp-777052} |
| RD_678372274017_000 | computation | Reference Data From Materials Project: {formula:Na2PHO4,spaceGroup:P2_1/c,id:mp-703305} |
| RD_678385841350_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnRu,spaceGroup:Fm-3m,id:mp-862261} |
| RD_678390544027_000 | computation | Reference Data From Materials Project: {formula:CuPt,spaceGroup:R-3m,id:mp-644311} |
| RD_678394260085_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24279} |
| RD_678399618133_000 | computation | Reference Data From Materials Project: {formula:K2NaFeF6,spaceGroup:Fm-3m,id:mp-558674} |
| RD_678405452560_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Cr2Ni3O16,spaceGroup:Cm,id:mp-778885} |
| RD_678434717461_000 | computation | Reference Data From Materials Project: {formula:SrCuAs,spaceGroup:P6_3/mmc,id:mp-12557} |
| RD_678438607560_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO7,spaceGroup:P-1,id:mp-767683} |
| RD_678439024690_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-24864} |
| RD_678455131137_000 | computation | Reference Data From Materials Project: {formula:CsSnSe3,spaceGroup:P-1,id:mp-613162} |
| RD_678459338699_000 | computation | Reference Data From Materials Project: {formula:Th2Co17,spaceGroup:R-3m,id:mp-16932} |
| RD_678460591940_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_678470179845_000 | computation | Reference Data From Materials Project: {formula:Ce2AgPb,spaceGroup:Fm-3m,id:mp-867239} |
| RD_678470687906_000 | computation | Reference Data From Materials Project: {formula:BeCo,spaceGroup:Pm-3m,id:mp-2773} |
| RD_678492753129_000 | computation | Reference Data From Materials Project: {formula:LaTaN2O,spaceGroup:C2/m,id:mp-550514} |
| RD_678503980591_000 | computation | Reference Data From Materials Project: {formula:Li9(CoO4)2,spaceGroup:C2,id:mp-775089} |
| RD_678511275267_000 | computation | Reference Data From Materials Project: {formula:BaAsH3O5,spaceGroup:Pbca,id:mp-23806} |
| RD_678548915979_000 | computation | NO in AFLOW crystal prototype AB2_cI36_204_d_g (NO2 (Modern)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_678553499819_000 | computation | Reference Data From Materials Project: {formula:CeGaO3,spaceGroup:Pm-3m,id:mp-33365} |
| RD_678574225714_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_583566426570_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_583566426570_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_678574767412_000 | computation | Reference Data From Materials Project: {formula:Na2TiSi4O11,spaceGroup:I4/m,id:mp-556283} |
| RD_678579556855_000 | computation | Reference Data From Materials Project: {formula:LaTiGe,spaceGroup:P4/nmm,id:mp-20756} |
| RD_678592279011_000 | computation | Reference Data From Materials Project: {formula:ScSbRu2,spaceGroup:Fm-3m,id:mp-862561} |
| RD_678606246654_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SeO10)2,spaceGroup:Pa3,id:mp-24523} |
| RD_678622408224_000 | computation | Reference Data From Materials Project: {formula:YZrSb,spaceGroup:I4/mmm,id:mp-31438} |
| RD_678628181392_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_678638070536_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2/c,id:mp-761935} |
| RD_678638665477_000 | computation | Reference Data From Materials Project: {formula:YbLi2Sn,spaceGroup:Fm-3m,id:mp-866192} |
| RD_678650913609_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_201026773639_000 and ClusterEnergyAndForces_3atom_Si__TE_201026773639_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_678652860520_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pn2_1a,id:mp-31922} |
| RD_678662117914_000 | computation | Reference Data From Materials Project: {formula:TbCrO3,spaceGroup:Pbnm,id:mp-769920} |
| RD_678696626594_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764653} |
| RD_678706623112_000 | computation | Reference Data From Materials Project: {formula:TePdI2,spaceGroup:P-1,id:mp-573321} |
| RD_678706957177_000 | computation | Reference Data From Materials Project: {formula:H13Se2N3O8,spaceGroup:Cc,id:mp-697645} |
| RD_678707874465_000 | computation | Reference Data From Materials Project: {formula:LaZn5,spaceGroup:P6/mmm,id:mp-2424} |
| RD_678708811733_000 | computation | Reference Data From Materials Project: {formula:RbBiF4,spaceGroup:Fd-3m,id:mp-615746} |
| RD_678742509068_000 | computation | Reference Data From Materials Project: {formula:NbP4(S2Cl)5,spaceGroup:P-1,id:mp-561160} |
| RD_678767779943_000 | computation | Reference Data From Materials Project: {formula:Te3Pd13,spaceGroup:Fd-3m,id:mp-638586} |
| RD_678769462235_000 | computation | Reference Data From Materials Project: {formula:Sc6Te2Rh,spaceGroup:P-62m,id:mp-31072} |
| RD_678769580159_000 | computation | Reference Data From Materials Project: {formula:In2Te3,spaceGroup:F-43m,id:mp-622511} |
| RD_678775097736_000 | computation | Reference Data From Materials Project: {formula:Mn5(FeO3)4,spaceGroup:P1,id:mp-763271} |
| RD_678784458853_000 | computation | Reference Data From Materials Project: {formula:LiCo7O7F,spaceGroup:P3m1,id:mp-764039} |
| RD_678795364515_000 | computation | Reference Data From Materials Project: {formula:Pr4S3N2,spaceGroup:C2/c,id:mp-558617} |
| RD_678815177899_000 | computation | Reference Data From Materials Project: {formula:Na2GeTeO6,spaceGroup:P-31c,id:mp-10340} |
| RD_678824114058_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P2_1/c,id:mp-761326} |
| RD_678853696540_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-559286} |
| RD_678873506255_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-777138} |
| RD_678880812735_000 | computation | Reference Data From Materials Project: {formula:K2As2Pd,spaceGroup:Cmcm,id:mp-8147} |
| RD_678883382964_000 | computation | Reference Data From Materials Project: {formula:Li6Bi5O14,spaceGroup:Cmc2_1,id:mp-769010} |
| RD_678895279110_000 | computation | Reference Data From Materials Project: {formula:Cs2Al(NO3)5,spaceGroup:P3_121,id:mp-572149} |
| RD_678896429111_000 | computation | Reference Data From Materials Project: {formula:TmMgZn2,spaceGroup:Fm-3m,id:mp-865233} |
| RD_678898874585_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P2_1/c,id:mp-625188} |
| RD_678899540468_000 | computation | Reference Data From Materials Project: {formula:U(HO)8,spaceGroup:C2/c,id:mp-698101} |
| RD_678900414241_000 | computation | Reference Data From Materials Project: {formula:Na3ZrF8,spaceGroup:I4/mmm,id:mp-864745} |
| RD_678901522775_000 | computation | Reference Data From Materials Project: {formula:Mg3NF3,spaceGroup:Pm-3m,id:mp-7604} |
| RD_678905325352_000 | computation | Reference Data From Materials Project: {formula:YMn12,spaceGroup:I4/mmm,id:mp-22508} |
| RD_678936650502_000 | computation | Reference Data From Materials Project: {formula:CuGeRh2,spaceGroup:Fm-3m,id:mp-867917} |
| RD_678945351599_000 | computation | Reference Data From Materials Project: {formula:AgSbH2C2(NF3)2,spaceGroup:Pnnm,id:mp-690698} |
| RD_678948492290_000 | computation | Reference Data From Materials Project: {formula:NaCeO2,spaceGroup:R-3m,id:mp-755581} |
| RD_678964654559_000 | computation | Reference Data From Materials Project: {formula:BaC20,spaceGroup:Pm-3n,id:mp-28979} |
| RD_678971972097_000 | computation | Reference Data From Materials Project: {formula:NbSbRu,spaceGroup:F-43m,id:mp-505297} |
| RD_679003410448_000 | computation | Reference Data From Materials Project: {formula:CrO,spaceGroup:Pm2m,id:mp-777554} |
| RD_679009069731_000 | computation | Reference Data From Materials Project: {formula:Pd,spaceGroup:Fm-3m,id:mp-2} |
| RD_679009386191_000 | computation | Reference Data From Materials Project: {formula:Nd12Cu6O25,spaceGroup:C2/m,id:mp-662567} |
| RD_679042471925_000 | computation | Reference Data From Materials Project: {formula:Ag3N5O6,spaceGroup:Ccm2_1,id:mp-562667} |
| RD_679055319018_000 | computation | Reference Data From Materials Project: {formula:Cs5SiP3,spaceGroup:Pmnb,id:mp-616135} |
| RD_679058170215_000 | computation | Reference Data From Materials Project: {formula:K2Mn2P2O7F2,spaceGroup:Pcnb,id:mp-566013} |
| RD_679065114648_000 | computation | Reference Data From Materials Project: {formula:Be2GeO4,spaceGroup:R-3,id:mp-768285} |
| RD_679072516651_000 | computation | Reference Data From Materials Project: {formula:ThGe2,spaceGroup:Cmcm,id:mp-16372} |
| RD_679075473965_000 | computation | Reference Data From Materials Project: {formula:AcBrO,spaceGroup:P4/nmm,id:mp-30274} |
| RD_679093560598_000 | computation | Reference Data From Materials Project: {formula:Cs2UP2O9,spaceGroup:Pnmm,id:mp-561356} |
| RD_679095221757_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P-1,id:mp-764955} |
| RD_679117088776_000 | computation | Reference Data From Materials Project: {formula:CaLaI5,spaceGroup:Pnma,id:mp-770473} |
| RD_679119974686_000 | computation | Reference Data From Materials Project: {formula:Sr4TiP4,spaceGroup:P-43n,id:mp-15500} |
| RD_679121603481_000 | computation | Reference Data From Materials Project: {formula:Sc3FeC4,spaceGroup:Immm,id:mp-3155} |
| RD_679124713734_000 | computation | Reference Data From Materials Project: {formula:CaThBr6,spaceGroup:Pmmb,id:mp-29015} |
| RD_679127880630_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_679136368636_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6TeO12,spaceGroup:I-43m,id:mp-9392} |
| RD_679158540655_000 | computation | Reference Data From Materials Project: {formula:VInPt,spaceGroup:F-43m,id:mp-961717} |
| RD_679167797993_000 | computation | Reference Data From Materials Project: {formula:Th2NiB10,spaceGroup:Pmcb,id:mp-20109} |
| RD_679167833278_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762954} |
| RD_679169530290_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-765065} |
| RD_679177028296_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:C2,id:mp-625635} |
| RD_679198729481_000 | computation | Reference Data From Materials Project: {formula:Ca(BH)2,spaceGroup:Pcmn,id:mp-580797} |
| RD_679200277207_000 | computation | Reference Data From Materials Project: {formula:LiIn2Pt,spaceGroup:Fm-3m,id:mp-20265} |
| RD_679207673684_000 | computation | Reference Data From Materials Project: {formula:Th(CoSi)2,spaceGroup:I4/mmm,id:mp-7072} |
| RD_679225626348_000 | computation | Reference Data From Materials Project: {formula:CeSn3,spaceGroup:Pm-3m,id:mp-1911} |
| RD_679229317585_000 | computation | Reference Data From Materials Project: {formula:Sr21Fe14O47,spaceGroup:P-1,id:mp-774271} |
| RD_679229723794_000 | computation | Reference Data From Materials Project: {formula:La2MgTiO6,spaceGroup:P2_1/c,id:mp-6457} |
| RD_679238779597_000 | computation | Reference Data From Materials Project: {formula:V(TeO3)4,spaceGroup:P1,id:mp-762679} |
| RD_679242300662_000 | computation | Reference Data From Materials Project: {formula:Li3V6Fe4(CuO12)2,spaceGroup:P-1,id:mp-774013} |
| RD_679244329902_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(P2O7)2,spaceGroup:P2_1/c,id:mp-657716} |
| RD_679270294821_000 | computation | Reference Data From Materials Project: {formula:Li4CuF7,spaceGroup:C2/c,id:mp-753130} |
| RD_679294152044_000 | computation | Reference Data From Materials Project: {formula:Rb2CuH4(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-24559} |
| RD_679297487848_000 | computation | Reference Data From Materials Project: {formula:Er3(AlNi3)2,spaceGroup:Im-3m,id:mp-17141} |
| RD_679303644887_000 | computation | Reference Data From Materials Project: {formula:TmCuPb,spaceGroup:P6_3mc,id:mp-20663} |
| RD_679304793014_000 | computation | Reference Data From Materials Project: {formula:In2NiS4,spaceGroup:Fd-3m,id:mp-20960} |
| RD_679314029949_000 | computation | Reference Data From Materials Project: {formula:Na4Sn3S8,spaceGroup:C2/c,id:mp-29626} |
| RD_679325084716_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(PO4)2,spaceGroup:P2_1/m,id:mp-868345} |
| RD_679346902293_000 | computation | Reference Data From Materials Project: {formula:Kr,spaceGroup:Fm-3m,id:mp-612118} |
| RD_679362174951_000 | computation | Reference Data From Materials Project: {formula:K2Zn2Si8O19,spaceGroup:C2,id:mp-559127} |
| RD_679376410560_000 | computation | OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_679390244501_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_455598598557_000 and ClusterEnergyAndForces_3atom_Si__TE_455598598557_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_679402087665_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_639549328777_000 and ClusterEnergyAndForces_4atom_Si__TE_639549328777_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_679429420463_000 | computation | Reference Data From Materials Project: {formula:Na3Li4Th6F31,spaceGroup:P3c1,id:mp-558769} |
| RD_679450137171_000 | computation | Reference Data From Materials Project: {formula:Ti2AlRe,spaceGroup:Fm-3m,id:mp-861640} |
| RD_679454324314_000 | computation | Reference Data From Materials Project: {formula:CrFe3Ni2(PO4)6,spaceGroup:R3,id:mp-850902} |
| RD_679458450764_000 | computation | Reference Data From Materials Project: {formula:GdTaO4,spaceGroup:C2/c,id:mp-5575} |
| RD_679478994037_000 | computation | Reference Data From Materials Project: {formula:RbLiCrO4,spaceGroup:P31c,id:mp-18741} |
| RD_679493899708_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_679495324275_000 | computation | Reference Data From Materials Project: {formula:HoMn4(CuO4)3,spaceGroup:Im3,id:mp-641065} |
| RD_679517486691_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg(PO4)2,spaceGroup:P2_1/c,id:mp-14558} |
| RD_679520831054_000 | computation | Reference Data From Materials Project: {formula:Ca3CuRhO6,spaceGroup:C2/c,id:mp-558434} |
| RD_679526340554_000 | computation | Reference Data From Materials Project: {formula:PrSO,spaceGroup:Ccme,id:mp-774472} |
| RD_679528031593_000 | computation | Reference Data From Materials Project: {formula:Be2PdPt,spaceGroup:Fm-3m,id:mp-864961} |
| RD_679557497859_000 | computation | Reference Data From Materials Project: {formula:WO2,spaceGroup:Fd-3m,id:mp-540010} |
| RD_679563169226_000 | computation | Reference Data From Materials Project: {formula:SrTa2O6,spaceGroup:Pcmn,id:mp-17715} |
| RD_679571811470_000 | computation | Reference Data From Materials Project: {formula:Th2In,spaceGroup:I4/mcm,id:mp-21428} |
| RD_679583394728_000 | computation | Reference Data From Materials Project: {formula:Zr3S4,spaceGroup:P-1,id:mp-684749} |
| RD_679589569874_000 | computation | Reference Data From Materials Project: {formula:PuSnAu2,spaceGroup:Fm-3m,id:mp-861599} |
| RD_679596395503_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_679603647091_000 | computation | Reference Data From Materials Project: {formula:Sm(BC)2,spaceGroup:P4/mbm,id:mp-6916} |
| RD_679612195534_000 | computation | Reference Data From Materials Project: {formula:Li4Fe7(PO4)6,spaceGroup:Cm,id:mp-762519} |
| RD_679620040920_000 | computation | Reference Data From Materials Project: {formula:Ba2Hg,spaceGroup:I4/mmm,id:mp-8094} |
| RD_679627617050_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_679629080913_000 | computation | Reference Data From Materials Project: {formula:Na6SiNi2(CO4)4,spaceGroup:Fd3,id:mp-770501} |
| RD_679637525369_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_679658317671_000 | computation | TeZn 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_679690768186_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P2_13,id:mp-767784} |
| RD_679694285554_000 | computation | Reference Data From Materials Project: {formula:Pr23Mg4Ni7,spaceGroup:P6_3mc,id:mp-569425} |
| RD_679694963670_000 | computation | Reference Data From Materials Project: {formula:HfSnPd,spaceGroup:F-43m,id:mp-11869} |
| RD_679696795085_000 | computation | Reference Data From Materials Project: {formula:Si4Cu5O14,spaceGroup:P-1,id:mp-25205} |
| RD_679740244833_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_679749326359_000 | computation | Reference Data From Materials Project: {formula:Sc2TcNi,spaceGroup:Fm-3m,id:mp-862424} |
| RD_679769641277_000 | computation | Reference Data From Materials Project: {formula:K2SO3,spaceGroup:P-3m1,id:mp-8483} |
| RD_679776389627_000 | computation | Reference Data From Materials Project: {formula:Th2Ni17,spaceGroup:P6_3/mmc,id:mp-30810} |
| RD_679800040748_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pnma,id:mp-778697} |
| RD_679818201194_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_497684729051_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_497684729051_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 108 irredundant k-points). |
| RD_679825408846_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:R-3m,id:mp-25593} |
| RD_679827353674_000 | computation | Reference Data From Materials Project: {formula:Mn(NbS2)3,spaceGroup:P6_322,id:mp-10199} |
| RD_679831128916_000 | computation | Reference Data From Materials Project: {formula:CeZnSn,spaceGroup:P6_3/mmc,id:mp-20886} |
| RD_679836796264_000 | computation | Reference Data From Materials Project: {formula:Li11Ni13O24,spaceGroup:C2/m,id:mp-763807} |
| RD_679840066001_000 | computation | Reference Data From Materials Project: {formula:CeCuSO,spaceGroup:P4/nmm,id:mp-635469} |
| RD_679846330305_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo3O8,spaceGroup:Cc,id:mp-773179} |
| RD_679847059642_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pcab,id:mp-560417} |
| RD_679848574366_000 | computation | Reference Data From Materials Project: {formula:Mn4OF8,spaceGroup:Cc,id:mp-767164} |
| RD_679849852513_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_679865382084_000 | computation | Reference Data From Materials Project: {formula:BaThBr6,spaceGroup:Pmmb,id:mp-570615} |
| RD_679868121978_000 | computation | Reference Data From Materials Project: {formula:Nb9IrSe20,spaceGroup:P-1,id:mp-675290} |
| RD_679873465547_000 | computation | Reference Data From Materials Project: {formula:K3IrCl6,spaceGroup:P2_1/c,id:mp-541141} |
| RD_679880347797_000 | computation | Reference Data From Materials Project: {formula:Yb2NaLiF8,spaceGroup:Ccmm,id:mp-560909} |
| RD_679883161650_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_679884556759_000 | computation | Reference Data From Materials Project: {formula:C2S3N2,spaceGroup:Pbnm,id:mp-540807} |
| RD_679889343651_000 | computation | Reference Data From Materials Project: {formula:H6C2N4O,spaceGroup:P2_1/c,id:mp-758097} |
| RD_679917248506_000 | computation | Reference Data From Materials Project: {formula:Ag13(BiI4)14,spaceGroup:P-1,id:mp-686119} |
| RD_679925663468_000 | computation | Reference Data From Materials Project: {formula:Gd2HfO5,spaceGroup:Pnam,id:mp-768237} |
| RD_679930202329_000 | computation | Reference Data From Materials Project: {formula:CeTlPd,spaceGroup:P-62m,id:mp-30512} |
| RD_679947315975_000 | computation | Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957} |
| RD_679947712886_000 | computation | Reference Data From Materials Project: {formula:Na2TeO3,spaceGroup:P2_1/c,id:mp-541619} |
| RD_679949636412_000 | computation | Reference Data From Materials Project: {formula:ErAgSe2,spaceGroup:P2_12_12_1,id:mp-4044} |
| RD_679956240475_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_679990304980_000 | computation | Reference Data From Materials Project: {formula:Cr3BO6,spaceGroup:Pcmn,id:mp-24912} |
| RD_680005523358_000 | computation | Reference Data From Materials Project: {formula:Pr21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-582883} |
| RD_680015193468_000 | computation | Reference Data From Materials Project: {formula:ScZn2,spaceGroup:P6_3/mmc,id:mp-13503} |
| RD_680020171487_000 | computation | Reference Data From Materials Project: {formula:Lu2MgIn,spaceGroup:Fm-3m,id:mp-865240} |
| RD_680038449065_000 | computation | Reference Data From Materials Project: {formula:MoCl3O,spaceGroup:P2_1/c,id:mp-25062} |
| RD_680044239244_000 | computation | Reference Data From Materials Project: {formula:Na3VPCO7,spaceGroup:P2_1/m,id:mp-769592} |
| RD_680045092155_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:C2/m,id:mp-634855} |
| RD_680058738477_000 | computation | Reference Data From Materials Project: {formula:Nd(HO)3,spaceGroup:P6_3/m,id:mp-625397} |
| RD_680096399161_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_680111941811_000 | computation | Reference Data From Materials Project: {formula:HfSiNi,spaceGroup:F-43m,id:mp-961686} |
| RD_680138496195_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:Pbcn,id:mp-31869} |
| RD_680172303767_000 | computation | Reference Data From Materials Project: {formula:LaCu3(RuO3)4,spaceGroup:Im3,id:mp-680690} |
| RD_680177806641_000 | computation | Reference Data From Materials Project: {formula:LiMn(SiO3)2,spaceGroup:Pbca,id:mp-761619} |
| RD_680177825810_000 | computation | Reference Data From Materials Project: {formula:NdAs,spaceGroup:Fm-3m,id:mp-2602} |
| RD_680184322413_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:C2,id:mp-766965} |
| RD_680189726365_000 | computation | Reference Data From Materials Project: {formula:H8C2BrN,spaceGroup:C2/c,id:mp-758655} |
| RD_680189797434_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(Si2O5)6,spaceGroup:P-62c,id:mp-853136} |
| RD_680205568886_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_680205665237_000 | computation | Reference Data From Materials Project: {formula:Cs3Tm2I9,spaceGroup:P6_3/mmc,id:mp-669308} |
| RD_680211418444_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P321,id:mp-17944} |
| RD_680212468769_000 | computation | C in AFLOW crystal prototype A_hP16_194_e3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_680218565725_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:Pc,id:mp-762751} |
| RD_680230019711_000 | computation | Reference Data From Materials Project: {formula:La(AsRu)2,spaceGroup:I4/mmm,id:mp-569188} |
| RD_680247533967_000 | computation | Reference Data From Materials Project: {formula:K2Mo4O13,spaceGroup:P-1,id:mp-561805} |
| RD_680268584315_000 | computation | Reference Data From Materials Project: {formula:Sm(SiRh)2,spaceGroup:I4/mmm,id:mp-3882} |
| RD_680278020845_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3Cu3O16,spaceGroup:Cm,id:mp-767041} |
| RD_680279833267_000 | computation | Reference Data From Materials Project: {formula:Mg3Tl,spaceGroup:P6_3/mmc,id:mp-864938} |
| RD_680290033537_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P2_1/c,id:mp-22652} |
| RD_680301823239_000 | computation | Reference Data From Materials Project: {formula:Ga2RuIr,spaceGroup:Fm-3m,id:mp-866041} |
| RD_680301999590_000 | computation | Reference Data From Materials Project: {formula:BaLiCaVP2O9,spaceGroup:P2_1/c,id:mp-763851} |