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_631765175848_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:C2,id:mp-849231} |
| RD_631779201220_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P-1,id:mp-766918} |
| RD_631791509795_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cr3Sn3O16,spaceGroup:Cm,id:mp-775298} |
| RD_631797597152_000 | computation | Reference Data From Materials Project: {formula:Na9Ni11O20,spaceGroup:P-1,id:mp-765662} |
| RD_631805474396_000 | computation | Reference Data From Materials Project: {formula:Ti6O,spaceGroup:P-31c,id:mp-554098} |
| RD_631834723700_000 | computation | Reference Data From Materials Project: {formula:Cs4SiTe4,spaceGroup:P-43n,id:mp-574224} |
| RD_631840117779_000 | computation | Reference Data From Materials Project: {formula:SNF,spaceGroup:R-3,id:mp-554025} |
| RD_631843667138_000 | computation | Reference Data From Materials Project: {formula:GdCuSeO,spaceGroup:P4/nmm,id:mp-505262} |
| RD_631851506913_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P-1,id:mp-850988} |
| RD_631852893119_000 | computation | Reference Data From Materials Project: {formula:LiCrCo3O8,spaceGroup:R-3m,id:mp-763181} |
| RD_631858581159_000 | computation | Reference Data From Materials Project: {formula:EuIO,spaceGroup:P4/nmm,id:mp-600622} |
| RD_631868866138_000 | computation | Reference Data From Materials Project: {formula:HgTe2C2(NF8)2,spaceGroup:Pcab,id:mp-558806} |
| RD_631873243196_000 | computation | Reference Data From Materials Project: {formula:GaHg2SbCl4,spaceGroup:Pc2_1n,id:mp-568031} |
| RD_631898164770_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:P6_3mc,id:mp-804} |
| RD_631900391676_000 | computation | Reference Data From Materials Project: {formula:KTaTe3,spaceGroup:P2_1/c,id:mp-568318} |
| RD_631903654788_000 | computation | Reference Data From Materials Project: {formula:Fe2P,spaceGroup:P-62m,id:mp-778} |
| RD_631908267581_000 | computation | Reference Data From Materials Project: {formula:Pm2MgAl,spaceGroup:Fm-3m,id:mp-863698} |
| RD_631917687818_000 | computation | Reference Data From Materials Project: {formula:K3Na(WO4)2,spaceGroup:C2/c,id:mp-19605} |
| RD_631927690374_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_631941763657_000 | computation | Reference Data From Materials Project: {formula:LiMnP2HO7,spaceGroup:P-1,id:mp-773554} |
| RD_631945806836_000 | computation | Reference Data From Materials Project: {formula:NpGa3,spaceGroup:Pm-3m,id:mp-20821} |
| RD_631948715318_000 | computation | Reference Data From Materials Project: {formula:Nd(GeRh)2,spaceGroup:I4/mmm,id:mp-4920} |
| RD_631989066655_000 | computation | Reference Data From Materials Project: {formula:K2ZnP2O7,spaceGroup:P4_2/mnm,id:mp-16695} |
| RD_631997779292_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_631999065928_000 | computation | Reference Data From Materials Project: {formula:LiH,spaceGroup:Fm-3m,id:mp-23703} |
| RD_632016080926_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C222,id:mp-556454} |
| RD_632033709980_000 | computation | Reference Data From Materials Project: {formula:Al2RhC4Cl7O4,spaceGroup:P-1,id:mp-680477} |
| RD_632041664424_000 | computation | Reference Data From Materials Project: {formula:LiAsO3,spaceGroup:R-3,id:mp-9657} |
| RD_632058636168_000 | computation | Reference Data From Materials Project: {formula:NaY3SiS7,spaceGroup:P6_3,id:mp-7220} |
| RD_632062531780_000 | computation | Reference Data From Materials Project: {formula:LiUO3,spaceGroup:R3c,id:mp-8007} |
| RD_632081379796_000 | computation | HgS in AFLOW crystal prototype AB_hP6_152_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_632087657514_000 | computation | Reference Data From Materials Project: {formula:Na4Ge2Se5,spaceGroup:P-1,id:mp-28355} |
| RD_632091575234_000 | computation | Reference Data From Materials Project: {formula:Nd(NiSb)2,spaceGroup:I4/mmm,id:mp-568161} |
| RD_632093476425_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_059226564159_000 and ClusterEnergyAndForces_4atom_Si__TE_059226564159_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_632110892186_000 | computation | Reference Data From Materials Project: {formula:CsMg4Al9(SiO4)9,spaceGroup:P1,id:mp-695133} |
| RD_632119615552_000 | computation | Reference Data From Materials Project: {formula:LiB3H18N5,spaceGroup:P2_1/c,id:mp-604486} |
| RD_632141255903_000 | computation | Reference Data From Materials Project: {formula:Li2FeF6,spaceGroup:P4_2/mnm,id:mp-776514} |
| RD_632143863166_000 | computation | Reference Data From Materials Project: {formula:Ta3PbS6,spaceGroup:P6_3/mcm,id:mp-20784} |
| RD_632145732185_000 | computation | Reference Data From Materials Project: {formula:NpAl3,spaceGroup:Pm-3m,id:mp-2573} |
| RD_632162892210_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_632168171674_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P4/nmm,id:mp-1323} |
| RD_632175866560_000 | computation | FeP in AFLOW crystal prototype AB2_oP6_58_a_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': 2} |
| RD_632192389957_000 | computation | Reference Data From Materials Project: {formula:K3Mo12PO40,spaceGroup:Pn-3m,id:mp-579015} |
| RD_632196169973_000 | computation | Reference Data From Materials Project: {formula:Cu9Se8,spaceGroup:P1,id:mp-673255} |
| RD_632227212802_000 | computation | Reference Data From Materials Project: {formula:Xe,spaceGroup:P6_3/mmc,id:mp-570510} |
| RD_632227472752_000 | computation | AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_632229045430_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnAs)2,spaceGroup:P-3m1,id:mp-9571} |
| RD_632239542860_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_632269896507_000 | computation | Reference Data From Materials Project: {formula:Ce2MnN3,spaceGroup:Immm,id:mp-10068} |
| RD_632290306853_000 | computation | Reference Data From Materials Project: {formula:CsRe6Se8I3,spaceGroup:P2_1/c,id:mp-680185} |
| RD_632300230385_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:C2/c,id:mp-31924} |
| RD_632331306434_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3O6F,spaceGroup:C2/m,id:mp-766807} |
| RD_632351436467_000 | computation | Reference Data From Materials Project: {formula:Gd2HfO5,spaceGroup:Cmcm,id:mp-754041} |
| RD_632357755746_000 | computation | Reference Data From Materials Project: {formula:KH18OsN6(ClO2)4,spaceGroup:P1,id:mp-695694} |
| RD_632390309360_000 | computation | Reference Data From Materials Project: {formula:Cs3TaO8,spaceGroup:I-42m,id:mp-561942} |
| RD_632418341622_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_632424769448_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_632425732512_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5SnO12,spaceGroup:C2/m,id:mp-770970} |
| RD_632425905624_000 | computation | Reference Data From Materials Project: {formula:KCrF6,spaceGroup:R-3,id:mp-561183} |
| RD_632428851237_000 | computation | Au 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_632439734582_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P-1,id:mp-763124} |
| RD_632440793127_000 | computation | Reference Data From Materials Project: {formula:InPt,spaceGroup:C2/m,id:mp-510438} |
| RD_632460655211_000 | computation | Reference Data From Materials Project: {formula:Ca5Ta4O15,spaceGroup:P-3c1,id:mp-769610} |
| RD_632477183010_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/c,id:mp-14600} |
| RD_632486107139_000 | computation | Reference Data From Materials Project: {formula:BaCeI4,spaceGroup:C2/c,id:mp-569380} |
| RD_632504044308_000 | computation | Reference Data From Materials Project: {formula:Ac2SiAu,spaceGroup:Fm-3m,id:mp-862698} |
| RD_632534823689_000 | computation | Reference Data From Materials Project: {formula:PuSe,spaceGroup:Fm-3m,id:mp-2288} |
| RD_632537970196_000 | computation | Reference Data From Materials Project: {formula:Rb3NaV4H2O13,spaceGroup:Pnma,id:mp-764629} |
| RD_632573121296_000 | computation | Reference Data From Materials Project: {formula:TmMgAu2,spaceGroup:Fm-3m,id:mp-865225} |
| RD_632587127416_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_632600945048_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:Pmnb,id:mp-762049} |
| RD_632607217363_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2V3O16,spaceGroup:P1,id:mp-775656} |
| RD_632625487060_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:R-3c,id:mp-38220} |
| RD_632643638116_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Mn4O18,spaceGroup:Pbam,id:mp-767917} |
| RD_632646716599_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe3O8,spaceGroup:Cm2m,id:mp-767152} |
| RD_632652393612_000 | computation | Reference Data From Materials Project: {formula:Ba6Mg11F34,spaceGroup:P-1,id:mp-30942} |
| RD_632712624953_000 | computation | Reference Data From Materials Project: {formula:MgCr3Se3(SO8)3,spaceGroup:P1,id:mp-773999} |
| RD_632720952412_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ru,spaceGroup:Fm-3m,id:mp-672340} |
| RD_632723744068_000 | computation | Reference Data From Materials Project: {formula:Gd2CdPd2,spaceGroup:P4/mbm,id:mp-603326} |
| RD_632746037444_000 | computation | Reference Data From Materials Project: {formula:Na11Ti20O40,spaceGroup:C2/m,id:mp-685431} |
| RD_632760049797_000 | computation | Reference Data From Materials Project: {formula:Li4NbO4,spaceGroup:Cmcm,id:mp-756628} |
| RD_632767975238_000 | computation | Reference Data From Materials Project: {formula:NiH4SeO5,spaceGroup:P2_1/c,id:mp-25783} |
| RD_632770351925_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P2_1/c,id:mp-780093} |
| RD_632771050028_000 | computation | Reference Data From Materials Project: {formula:BP,spaceGroup:F-43m,id:mp-1479} |
| RD_632776479232_000 | computation | Reference Data From Materials Project: {formula:Np(IO3)4,spaceGroup:P4_2/n,id:mp-555999} |
| RD_632793845876_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:R3c,id:mp-758052} |
| RD_632795374556_000 | computation | Elastic constants of fcc Cu at zero temperature computed using density functional theory (DFT) by Bercegeay and Bernard (2005). |
| RD_632806122006_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:Fm-3m,id:mp-8812} |
| RD_632809571772_000 | computation | Reference Data From Materials Project: {formula:MgAu3,spaceGroup:P6_3/mmc,id:mp-864935} |
| RD_632821661855_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cl10,spaceGroup:Cm,id:mp-531376} |
| RD_632856318173_000 | computation | Reference Data From Materials Project: {formula:CsTiH24(SO10)2,spaceGroup:Pa3,id:mp-699489} |
| RD_632869363584_000 | computation | Reference Data From Materials Project: {formula:PmCdRh2,spaceGroup:Fm-3m,id:mp-862896} |
| RD_632895062880_000 | computation | Reference Data From Materials Project: {formula:BaY2F8,spaceGroup:I-4,id:mp-768222} |
| RD_632907683204_000 | computation | Reference Data From Materials Project: {formula:Ca(MnSb)2,spaceGroup:P-3m1,id:mp-4150} |
| RD_632921369744_000 | computation | Reference Data From Materials Project: {formula:TbZnSn,spaceGroup:P6_3/mmc,id:mp-13163} |
| RD_632934184995_000 | computation | Reference Data From Materials Project: {formula:InRe4H8NO20,spaceGroup:P-4n2,id:mp-703326} |
| RD_632952516761_000 | computation | Reference Data From Materials Project: {formula:Sr5Si3,spaceGroup:I4/mcm,id:mp-746} |
| RD_632964887009_000 | computation | Reference Data From Materials Project: {formula:Cs2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-633571} |
| RD_632979390052_000 | computation | Reference Data From Materials Project: {formula:Sr4Ta2O9,spaceGroup:P-3c1,id:mp-769268} |
| RD_632983885382_000 | computation | Reference Data From Materials Project: {formula:CeSiIr,spaceGroup:P2_13,id:mp-21441} |
| RD_633008644522_000 | computation | Reference Data From Materials Project: {formula:BaMg(CO3)2,spaceGroup:R-3m,id:mp-6504} |
| RD_633018422393_000 | computation | Reference Data From Materials Project: {formula:Rb2WCl6,spaceGroup:Fm-3m,id:mp-30227} |
| RD_633028294700_000 | computation | Reference Data From Materials Project: {formula:K3SbS4,spaceGroup:I-43m,id:mp-9911} |
| RD_633051471786_000 | computation | Reference Data From Materials Project: {formula:Ce3(InRu)2,spaceGroup:Pmcn,id:mp-21556} |
| RD_633052786636_000 | computation | Reference Data From Materials Project: {formula:YB2Ir3,spaceGroup:P6/mmm,id:mp-31098} |
| RD_633055976175_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765762} |
| RD_633056296485_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_633062568930_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:Pm,id:mp-763236} |
| RD_633064038879_000 | computation | Reference Data From Materials Project: {formula:Na5(NiO2)9,spaceGroup:P-1,id:mp-764298} |
| RD_633065231025_000 | computation | Reference Data From Materials Project: {formula:Rb6Te2O9,spaceGroup:C2/c,id:mp-31039} |
| RD_633084328372_000 | computation | Reference Data From Materials Project: {formula:NaSi2BH2O7,spaceGroup:P2_1,id:mp-867930} |
| RD_633107208641_000 | computation | Reference Data From Materials Project: {formula:LiMn3OF5,spaceGroup:P1,id:mp-767199} |
| RD_633109025303_000 | computation | Reference Data From Materials Project: {formula:CaHg,spaceGroup:Pm-3m,id:mp-11286} |
| RD_633110132856_000 | computation | Reference Data From Materials Project: {formula:TbCl3,spaceGroup:P4_2/mnm,id:mp-570232} |
| RD_633158199287_000 | computation | Reference Data From Materials Project: {formula:H4OF2,spaceGroup:P2_1/c,id:mp-23798} |
| RD_633193000475_000 | computation | Reference Data From Materials Project: {formula:EuRuO3,spaceGroup:Pm-3m,id:mp-866036} |
| RD_633199286631_000 | computation | Reference Data From Materials Project: {formula:Fe7Te(PO4)12,spaceGroup:P1,id:mp-777003} |
| RD_633212819771_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:I-43m,id:mp-756633} |
| RD_633214279881_000 | computation | Reference Data From Materials Project: {formula:Nb4Cr2Si5,spaceGroup:Imcb,id:mp-3276} |
| RD_633216890538_000 | computation | Reference Data From Materials Project: {formula:FeCo2Si,spaceGroup:Fm-3m,id:mp-5436} |
| RD_633225581032_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P3_121,id:mp-777020} |
| RD_633255858831_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:Pmcn,id:mp-868384} |
| RD_633258426713_000 | computation | Reference Data From Materials Project: {formula:AsI5F6,spaceGroup:C2/c,id:mp-31020} |
| RD_633263495264_000 | computation | Reference Data From Materials Project: {formula:KBaP,spaceGroup:F-43m,id:mp-961648} |
| RD_633274134509_000 | computation | Reference Data From Materials Project: {formula:YbMnGe,spaceGroup:P-62m,id:mp-21062} |
| RD_633276922999_000 | computation | Reference Data From Materials Project: {formula:VP3(HO5)2,spaceGroup:P2_1/c,id:mp-540982} |
| RD_633290001474_000 | computation | Reference Data From Materials Project: {formula:YZrRu2,spaceGroup:Fm-3m,id:mp-866159} |
| RD_633312593976_000 | computation | Reference Data From Materials Project: {formula:Nb3Zn3N,spaceGroup:Fd-3m,id:mp-722294} |
| RD_633323085773_000 | computation | Reference Data From Materials Project: {formula:K4Co2O5,spaceGroup:P4_2/mnm,id:mp-770883} |
| RD_633374259117_000 | computation | Reference Data From Materials Project: {formula:NaNi2O3,spaceGroup:P-3m1,id:mp-764004} |
| RD_633398140557_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:P2_1/c,id:mp-771008} |
| RD_633449050408_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_633453965456_000 | computation | Reference Data From Materials Project: {formula:Ti3MnV2(PO4)6,spaceGroup:R3,id:mp-774314} |
| RD_633462815202_000 | computation | Reference Data From Materials Project: {formula:Te6Br2O11,spaceGroup:Cmcm,id:mp-29251} |
| RD_633511807223_000 | computation | Reference Data From Materials Project: {formula:Ho2AlZn,spaceGroup:Fm-3m,id:mp-864674} |
| RD_633518166395_000 | computation | Reference Data From Materials Project: {formula:YS2,spaceGroup:Fd-3m,id:mp-16228} |
| RD_633529155940_000 | computation | Reference Data From Materials Project: {formula:Sr2GaSbO6,spaceGroup:Fm-3m,id:mp-6065} |
| RD_633532153099_000 | computation | Reference Data From Materials Project: {formula:SbPHO5,spaceGroup:P-1,id:mp-755529} |
| RD_633534292290_000 | computation | Reference Data From Materials Project: {formula:CuP(HO)5,spaceGroup:P2_12_12_1,id:mp-505785} |
| RD_633538468385_000 | computation | Reference Data From Materials Project: {formula:K3MnH5,spaceGroup:I4/mcm,id:mp-643245} |
| RD_633538684413_000 | computation | Reference Data From Materials Project: {formula:Sc2Cd3(GeO4)3,spaceGroup:Ia-3d,id:mp-13771} |
| RD_633545666011_000 | computation | Reference Data From Materials Project: {formula:CuClF10,spaceGroup:P2_1/c,id:mp-557055} |
| RD_633551695510_000 | computation | Reference Data From Materials Project: {formula:LaBr2,spaceGroup:P6_3/mmc,id:mp-28572} |
| RD_633599948894_000 | computation | Reference Data From Materials Project: {formula:Na5InO4,spaceGroup:Pcab,id:mp-14493} |
| RD_633602354120_000 | computation | Reference Data From Materials Project: {formula:RhBr3,spaceGroup:C2/m,id:mp-27871} |
| RD_633615381975_000 | computation | Reference Data From Materials Project: {formula:Li3Nb(NiO2)4,spaceGroup:C2/m,id:mp-775028} |
| RD_633623911893_000 | computation | Reference Data From Materials Project: {formula:K3Na2SnAs3,spaceGroup:Ccme,id:mp-18447} |
| RD_633625306466_000 | computation | Reference Data From Materials Project: {formula:Co2P2O7,spaceGroup:P2_1/c,id:mp-559697} |
| RD_633631785750_000 | computation | Reference Data From Materials Project: {formula:K6LiFe24S26Cl,spaceGroup:Pm-3m,id:mp-532767} |
| RD_633643752521_000 | computation | CdS 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_633650384252_000 | computation | Reference Data From Materials Project: {formula:Lu(FeGe)6,spaceGroup:P6/mmm,id:mp-18450} |
| RD_633658608873_000 | computation | Reference Data From Materials Project: {formula:ErSnRh2,spaceGroup:Fm-3m,id:mp-862931} |
| RD_633667791961_000 | computation | Reference Data From Materials Project: {formula:K3MgPCO7,spaceGroup:P2_1/m,id:mp-768670} |
| RD_633703121423_000 | computation | Reference Data From Materials Project: {formula:Dy12C6I17,spaceGroup:C2/c,id:mp-567858} |
| RD_633707821280_000 | computation | Reference Data From Materials Project: {formula:Ba4TiP4,spaceGroup:P-43n,id:mp-15502} |
| RD_633722040831_000 | computation | Reference Data From Materials Project: {formula:Cs3AuO,spaceGroup:P6_3/mmc,id:mp-505212} |
| RD_633723373705_000 | computation | Reference Data From Materials Project: {formula:K2Cr3O10,spaceGroup:P2_1/c,id:mp-504618} |
| RD_633733961042_000 | computation | Reference Data From Materials Project: {formula:K2Sr3Mn2(P2O7)3,spaceGroup:P2_1,id:mp-567026} |
| RD_633738649083_000 | computation | Reference Data From Materials Project: {formula:LiHfPCO7,spaceGroup:P2_1,id:mp-754075} |
| RD_633756981134_000 | computation | Reference Data From Materials Project: {formula:KTe,spaceGroup:P6_3/mmc,id:mp-2072} |
| RD_633768468245_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-706642} |
| RD_633774249034_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_633783142418_000 | computation | Reference Data From Materials Project: {formula:Si6Bi9O26,spaceGroup:P3,id:mp-766877} |
| RD_633783474653_000 | computation | Reference Data From Materials Project: {formula:Ta9(FeS3)2,spaceGroup:P-62m,id:mp-3652} |
| RD_633788259596_000 | computation | Reference Data From Materials Project: {formula:SrAg,spaceGroup:Pmcn,id:mp-568716} |
| RD_633799030231_000 | computation | Reference Data From Materials Project: {formula:LiNd14(Cu3O14)2,spaceGroup:C2/m,id:mp-766561} |
| RD_633799914614_000 | computation | Reference Data From Materials Project: {formula:Ho2CF2,spaceGroup:P-3m1,id:mp-9006} |
| RD_633802037758_000 | computation | Reference Data From Materials Project: {formula:BaLiBS3,spaceGroup:P2_1/c,id:mp-554076} |
| RD_633808332385_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:Cc,id:mp-31837} |
| RD_633816718689_000 | computation | Reference Data From Materials Project: {formula:Na3(W3O8)4,spaceGroup:P4,id:mp-780475} |
| RD_633835339542_000 | computation | Reference Data From Materials Project: {formula:KEr3F10,spaceGroup:Cm,id:mp-683945} |
| RD_633843418645_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_633848805995_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-149} |
| RD_633848904734_000 | computation | Reference Data From Materials Project: {formula:NaYGeO4,spaceGroup:Pcmn,id:mp-17394} |
| RD_633853245724_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P1,id:mp-867022} |
| RD_633873196712_000 | computation | Reference Data From Materials Project: {formula:SmAlAg2,spaceGroup:Fm-3m,id:mp-862749} |
| RD_633885565824_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:R-3m,id:mp-23306} |
| RD_633917000922_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2O10,spaceGroup:P1,id:mp-781676} |
| RD_633923031603_000 | computation | Reference Data From Materials Project: {formula:Na2Sn4O9,spaceGroup:P-3c1,id:mp-762258} |
| RD_633945423995_000 | computation | Reference Data From Materials Project: {formula:HfI3,spaceGroup:P6_3/mcm,id:mp-568002} |
| RD_633947190607_000 | computation | Reference Data From Materials Project: {formula:HgSeO3,spaceGroup:P2_1/c,id:mp-10798} |
| RD_633953043662_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:Pm-3m,id:mp-758371} |
| RD_633964218015_000 | computation | Reference Data From Materials Project: {formula:YOF,spaceGroup:P4/nmm,id:mp-10219} |
| RD_633983590631_000 | computation | Reference Data From Materials Project: {formula:Nd2Te4O11,spaceGroup:C2/c,id:mp-5121} |
| RD_634025838197_000 | computation | Reference Data From Materials Project: {formula:LiAlPt2,spaceGroup:Fm-3m,id:mp-862296} |
| RD_634030184525_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_634032046162_000 | computation | Reference Data From Materials Project: {formula:PrSnRu,spaceGroup:Pmcn,id:mp-21010} |
| RD_634059023351_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pbnm,id:mp-767620} |
| RD_634075372752_000 | computation | Reference Data From Materials Project: {formula:LiY2Ir,spaceGroup:Fm-3m,id:mp-867235} |
| RD_634082423900_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P2_1/c,id:mp-767134} |
| RD_634096649947_000 | computation | Reference Data From Materials Project: {formula:Na6Zn3P4H6O19,spaceGroup:P2_13,id:mp-24507} |
| RD_634108024780_000 | computation | Reference Data From Materials Project: {formula:BeH8SeO8,spaceGroup:Cmce,id:mp-708961} |
| RD_634109633083_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775512} |
| RD_634115787041_000 | computation | Reference Data From Materials Project: {formula:Ce3In3Ru2,spaceGroup:C2/m,id:mp-606102} |
| RD_634130223571_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_634131555429_000 | computation | Reference Data From Materials Project: {formula:K3(PtO2)2,spaceGroup:Ccmm,id:mp-27566} |
| RD_634145058309_000 | computation | Reference Data From Materials Project: {formula:Tl4V2O7,spaceGroup:P-3m1,id:mp-541368} |
| RD_634168824100_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:P2_1/c,id:mp-753748} |
| RD_634170144187_000 | computation | Reference Data From Materials Project: {formula:Ta5Si3,spaceGroup:I4/mcm,id:mp-570287} |
| RD_634172368097_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-764557} |
| RD_634178855747_000 | computation | Reference Data From Materials Project: {formula:BeGeB,spaceGroup:F-43m,id:mp-631541} |
| RD_634179989718_000 | computation | Reference Data From Materials Project: {formula:Pu2SO2,spaceGroup:P-3m1,id:mp-21421} |
| RD_634186144040_000 | computation | Reference Data From Materials Project: {formula:Sm9Ga4,spaceGroup:I4/m,id:mp-11415} |
| RD_634195408951_000 | computation | Reference Data From Materials Project: {formula:V3Pb,spaceGroup:Pm-3n,id:mp-30830} |
| RD_634198864419_000 | computation | Reference Data From Materials Project: {formula:AlZnRh2,spaceGroup:Fm-3m,id:mp-866033} |
| RD_634218329495_000 | computation | Reference Data From Materials Project: {formula:CeAlPt,spaceGroup:Pmnb,id:mp-19827} |
| RD_634220396778_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sb,spaceGroup:Fm-3m,id:mp-10261} |
| RD_634235834172_000 | computation | Reference Data From Materials Project: {formula:Ce6Th4O19,spaceGroup:Cm,id:mp-676287} |
| RD_634247359586_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P-1,id:mp-777100} |
| RD_634263366017_000 | computation | Reference Data From Materials Project: {formula:NbHO3,spaceGroup:P1,id:mp-626538} |
| RD_634296184032_000 | computation | Reference Data From Materials Project: {formula:DyWO4,spaceGroup:P2/c,id:mp-770600} |
| RD_634298422130_000 | computation | Reference Data From Materials Project: {formula:V2Pb2O7,spaceGroup:P2_1/c,id:mp-25796} |
| RD_634303449558_000 | computation | Reference Data From Materials Project: {formula:MnNiSb,spaceGroup:F-43m,id:mp-600124} |
| RD_634304363916_000 | computation | Reference Data From Materials Project: {formula:PuS,spaceGroup:Fm-3m,id:mp-2086} |
| RD_634310109456_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:P6_3/mmc,id:mp-569753} |
| RD_634337595222_000 | computation | Reference Data From Materials Project: {formula:BaLaAlO4,spaceGroup:P2_12_12_1,id:mp-16934} |
| RD_634343499218_000 | computation | Reference Data From Materials Project: {formula:Li5FeHO4,spaceGroup:Pnma,id:mp-763812} |
| RD_634356375145_000 | computation | Reference Data From Materials Project: {formula:Na2B5H3O10,spaceGroup:P2_1/c,id:mp-720312} |
| RD_634367413012_000 | computation | Reference Data From Materials Project: {formula:LaFe5H7,spaceGroup:P6_3mc,id:mp-570943} |
| RD_634373181956_000 | computation | Reference Data From Materials Project: {formula:RbCdAuS2,spaceGroup:Pbcb,id:mp-558536} |
| RD_634393767073_000 | computation | Reference Data From Materials Project: {formula:PaS3,spaceGroup:P6_3/mmc,id:mp-862857} |
| RD_634394561736_000 | computation | Reference Data From Materials Project: {formula:SeBr,spaceGroup:P2_1/c,id:mp-540943} |
| RD_634427295993_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_634441570069_000 | computation | Reference Data From Materials Project: {formula:La3CuSnS7,spaceGroup:P6_3,id:mp-510566} |
| RD_634447210236_000 | computation | Reference Data From Materials Project: {formula:Na4AlP2HO9,spaceGroup:Pbcm,id:mp-741045} |
| RD_634448992817_000 | computation | Reference Data From Materials Project: {formula:LuB4,spaceGroup:P4/mbm,id:mp-571495} |
| RD_634464091875_000 | computation | Reference Data From Materials Project: {formula:ScH2,spaceGroup:Fm-3m,id:mp-24237} |
| RD_634468620889_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:P3_121,id:mp-777887} |
| RD_634470690275_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3CuO8,spaceGroup:R-3m,id:mp-773427} |
| RD_634486592170_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_634495083461_000 | computation | Reference Data From Materials Project: {formula:Cs2PdCl4,spaceGroup:Cmcm,id:mp-30314} |
| RD_634519120010_000 | computation | Reference Data From Materials Project: {formula:Sc4BCl6,spaceGroup:Pmcb,id:mp-29452} |
| RD_634521931406_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Fm-3m,id:mp-8641} |
| RD_634522694763_000 | computation | Reference Data From Materials Project: {formula:Ba4SiP4,spaceGroup:P-43n,id:mp-14214} |
| RD_634529997472_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-779058} |
| RD_634544999188_000 | computation | Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:C2/c,id:mp-761686} |
| RD_634560383664_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_634565296283_000 | computation | Reference Data From Materials Project: {formula:Na5Ca4P4O16F,spaceGroup:I-4,id:mp-556228} |
| RD_634566739511_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:P6_3/mmc,id:mp-54} |
| RD_634570721349_000 | computation | Reference Data From Materials Project: {formula:DyMnSi,spaceGroup:Pmnb,id:mp-22101} |
| RD_634590088121_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PO6)2,spaceGroup:P1,id:mp-721255} |
| RD_634591212722_000 | computation | Reference Data From Materials Project: {formula:Ca2Zr(SiO3)4,spaceGroup:P2_1/m,id:mp-560339} |
| RD_634601296178_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P1,id:mp-769620} |
| RD_634603191960_000 | computation | Reference Data From Materials Project: {formula:Er2Ti2O7,spaceGroup:Fd-3m,id:mp-5889} |
| RD_634608737739_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pm-3m,id:mp-866816} |
| RD_634629684632_000 | computation | Reference Data From Materials Project: {formula:Er5Si3C,spaceGroup:P-3m1,id:mp-652550} |
| RD_634632906260_000 | computation | Reference Data From Materials Project: {formula:Tm(HO)3,spaceGroup:P2_1/m,id:mp-625465} |
| RD_634656629786_000 | computation | Reference Data From Materials Project: {formula:Na2SeO4,spaceGroup:Fddd,id:mp-5141} |
| RD_634672222732_000 | computation | Reference Data From Materials Project: {formula:K4Cu8Te11,spaceGroup:C2/m,id:mp-28743} |
| RD_634674795869_000 | computation | Reference Data From Materials Project: {formula:Na2Sb4O11,spaceGroup:C2,id:mp-774074} |
| RD_634691166225_000 | computation | Reference Data From Materials Project: {formula:Ce3(Ge3Pd10)2,spaceGroup:Fm-3m,id:mp-672275} |
| RD_634724636806_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg17,spaceGroup:R-3m,id:mp-1813} |
| RD_634730870259_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P4_332,id:mp-775326} |
| RD_634744419343_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764508} |
| RD_634749127585_000 | computation | Reference Data From Materials Project: {formula:Mo3Ir,spaceGroup:Pm-3n,id:mp-1120} |
| RD_634751245209_000 | computation | Reference Data From Materials Project: {formula:Ba2LaSbO6,spaceGroup:P2_1/c,id:mp-556375} |
| RD_634754200494_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:Fm-3m,id:mp-12087} |
| RD_634763475017_000 | computation | Reference Data From Materials Project: {formula:SN,spaceGroup:P2_1,id:mp-684642} |
| RD_634768381896_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg(BSe)9,spaceGroup:P-1,id:mp-541819} |
| RD_634769904764_000 | computation | Reference Data From Materials Project: {formula:TiRh,spaceGroup:Pm-3m,id:mp-11563} |
| RD_634819243082_000 | computation | Reference Data From Materials Project: {formula:BeH8SO8,spaceGroup:I-4c2,id:mp-23996} |
| RD_634828074285_000 | computation | Reference Data From Materials Project: {formula:Ca9PrF20,spaceGroup:P-1,id:mp-531110} |
| RD_634857482723_000 | computation | Reference Data From Materials Project: {formula:Ca3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19599} |
| RD_634861999638_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_634868308140_000 | computation | Reference Data From Materials Project: {formula:Dy2CuIr,spaceGroup:Fm-3m,id:mp-864963} |
| RD_634876470093_000 | computation | Reference Data From Materials Project: {formula:Ba2In2Se5,spaceGroup:Pcab,id:mp-573635} |
| RD_634888747856_000 | computation | Reference Data From Materials Project: {formula:Dy2MgTl,spaceGroup:Fm-3m,id:mp-867349} |
| RD_634895714521_000 | computation | Reference Data From Materials Project: {formula:Dy2Al3Si2,spaceGroup:C2/m,id:mp-3513} |
| RD_634910089669_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Im-3m,id:mp-135} |
| RD_634916967352_000 | computation | Reference Data From Materials Project: {formula:K3SnHF8,spaceGroup:C2/c,id:mp-696683} |
| RD_634941343290_000 | computation | Reference Data From Materials Project: {formula:Ta2N,spaceGroup:P-3m1,id:mp-10196} |
| RD_634943058373_000 | computation | Reference Data From Materials Project: {formula:Li5Mg,spaceGroup:P-62m,id:mp-865604} |
| RD_634944005746_000 | computation | Reference Data From Materials Project: {formula:NbRu3,spaceGroup:Pm-3m,id:mp-11517} |
| RD_634956239637_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_634959607837_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)4,spaceGroup:Pc,id:mp-767643} |
| RD_634971409271_000 | computation | Reference Data From Materials Project: {formula:Na3AlP3NO9,spaceGroup:P2_13,id:mp-6860} |
| RD_634982902984_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Pm-3m,id:mp-568345} |
| RD_634990450207_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5(CoO6)2,spaceGroup:C2,id:mp-850359} |
| RD_634991672278_000 | computation | Reference Data From Materials Project: {formula:AsPdSe,spaceGroup:P2_13,id:mp-10849} |
| RD_635009697547_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2CO11,spaceGroup:P2_1/c,id:mp-6796} |
| RD_635024122602_000 | computation | Reference Data From Materials Project: {formula:Sr5As5HO18,spaceGroup:P2_1/c,id:mp-709350} |
| RD_635030113972_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-672271} |
| RD_635034304542_000 | computation | Reference Data From Materials Project: {formula:AgMo6Br13,spaceGroup:P-1,id:mp-680482} |
| RD_635034775308_000 | computation | Reference Data From Materials Project: {formula:ZnNi,spaceGroup:P4/mmm,id:mp-429} |
| RD_635034795959_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_635051796604_000 | computation | Reference Data From Materials Project: {formula:La(NiSn)2,spaceGroup:I4/mmm,id:mp-21080} |
| RD_635053514909_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe2Co3O16,spaceGroup:Cm,id:mp-763107} |
| RD_635077650116_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_635081447527_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-25881} |
| RD_635125615375_000 | computation | Reference Data From Materials Project: {formula:RbF,spaceGroup:Fm-3m,id:mp-11718} |
| RD_635132210057_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Cu3(SnO8)2,spaceGroup:Cm,id:mp-775145} |
| RD_635152694335_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2P4O13,spaceGroup:P2_1/m,id:mp-759704} |
| RD_635163633967_000 | computation | LaO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_635169443824_000 | computation | Reference Data From Materials Project: {formula:Ca2FeWO6,spaceGroup:Fm-3m,id:mp-19059} |
| RD_635177543254_000 | computation | Reference Data From Materials Project: {formula:Sc2IrRh,spaceGroup:Fm-3m,id:mp-862334} |
| RD_635190231689_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe23B3,spaceGroup:I-43d,id:mp-568158} |
| RD_635219728455_000 | computation | Reference Data From Materials Project: {formula:SmGe2,spaceGroup:I4_1/amd,id:mp-12750} |
| RD_635241373962_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1,id:mp-771601} |
| RD_635251861271_000 | computation | Reference Data From Materials Project: {formula:CeS,spaceGroup:Fm-3m,id:mp-1096} |
| RD_635261407604_000 | computation | Reference Data From Materials Project: {formula:Na17Zr7Sc5Si6(PO6)12,spaceGroup:P1,id:mp-693746} |
| RD_635287817691_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:P1,id:mp-626567} |
| RD_635290682091_000 | computation | Reference Data From Materials Project: {formula:Fe2Ge,spaceGroup:P6/mmm,id:mp-568258} |
| RD_635299313397_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:Pbcn,id:mp-31573} |
| RD_635317591409_000 | computation | Reference Data From Materials Project: {formula:LiSiRh2,spaceGroup:Fm-3m,id:mp-867902} |
| RD_635333309150_000 | computation | Reference Data From Materials Project: {formula:Na2CaP2O7,spaceGroup:P-1,id:mp-561260} |
| RD_635338904649_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_635339378791_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4Co(AsO5)4,spaceGroup:P1,id:mp-744463} |
| RD_635356877178_000 | computation | Reference Data From Materials Project: {formula:Na7Ti16O32,spaceGroup:I-42m,id:mp-760172} |
| RD_635363958311_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_635365698732_000 | computation | Reference Data From Materials Project: {formula:KV6O14,spaceGroup:P-1,id:mp-763874} |
| RD_635399952725_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrF6,spaceGroup:P-3m1,id:mp-13946} |
| RD_635404440470_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:C2/m,id:mp-558336} |
| RD_635418132908_000 | computation | Reference Data From Materials Project: {formula:NbSnS2,spaceGroup:P6_3/mmc,id:mp-9586} |
| RD_635433665043_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_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_635442269610_000 | computation | Reference Data From Materials Project: {formula:K10MnMo7O27,spaceGroup:Pn2_1m,id:mp-566664} |
| RD_635460938413_000 | computation | Reference Data From Materials Project: {formula:KNaSmNbO5,spaceGroup:P4/nmm,id:mp-556438} |
| RD_635480575890_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571654} |
| RD_635499404547_000 | computation | Reference Data From Materials Project: {formula:K2Ag2GeS4,spaceGroup:Fddd,id:mp-558500} |
| RD_635504514772_000 | computation | Reference Data From Materials Project: {formula:La2Th3O9,spaceGroup:I-4m2,id:mp-673677} |
| RD_635506116843_000 | computation | Reference Data From Materials Project: {formula:Ag13(PbO3)6,spaceGroup:P1,id:mp-676840} |
| RD_635508368751_000 | computation | Reference Data From Materials Project: {formula:MnTe2,spaceGroup:Pa3,id:mp-21893} |
| RD_635525882759_000 | computation | Reference Data From Materials Project: {formula:Sm4S3N2,spaceGroup:C2/m,id:mp-3062} |
| RD_635554158647_000 | computation | Reference Data From Materials Project: {formula:UNi2,spaceGroup:P6_3/mmc,id:mp-17023} |
| RD_635556827399_000 | computation | AlMn in AFLOW crystal prototype AB_tP2_123_a_d (metal-nitride; N1Pr1, ICSD #168645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_635562865193_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P2O9,spaceGroup:Pnma,id:mp-868260} |
| RD_635567517350_000 | computation | Reference Data From Materials Project: {formula:UC,spaceGroup:Fm-3m,id:mp-2489} |
| RD_635569852727_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2C4SO16,spaceGroup:P1,id:mp-778306} |
| RD_635581947100_000 | computation | Reference Data From Materials Project: {formula:Bi12PO20,spaceGroup:I23,id:mp-757798} |
| RD_635585974788_000 | computation | Reference Data From Materials Project: {formula:Li7MnNi3(PO4)6,spaceGroup:R3,id:mp-780131} |
| RD_635608451321_000 | computation | Reference Data From Materials Project: {formula:NaPrTl2,spaceGroup:Fm-3m,id:mp-865112} |
| RD_635635795400_000 | computation | Reference Data From Materials Project: {formula:Li17Pb4,spaceGroup:F-43m,id:mp-574275} |
| RD_635650532795_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:P2/c,id:mp-31672} |
| RD_635656628273_000 | computation | Reference Data From Materials Project: {formula:Er2ZnIr,spaceGroup:Fm-3m,id:mp-862789} |
| RD_635667015558_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:Ia3,id:mp-216} |
| RD_635670701530_000 | computation | Reference Data From Materials Project: {formula:HoMn12,spaceGroup:I4/mmm,id:mp-14015} |
| RD_635671613018_000 | computation | Reference Data From Materials Project: {formula:BaCa2(SiO3)3,spaceGroup:P-1,id:mp-18216} |
| RD_635675727088_000 | computation | Reference Data From Materials Project: {formula:Ca3(Cu2Sn)4,spaceGroup:P6_3mc,id:mp-570710} |
| RD_635689618036_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_635693516342_000 | computation | Reference Data From Materials Project: {formula:CoTc3,spaceGroup:P6_3/mmc,id:mp-865733} |
| RD_635697630487_000 | computation | Reference Data From Materials Project: {formula:Mg3WO6,spaceGroup:Pa3,id:mp-771293} |
| RD_635702824899_000 | computation | Reference Data From Materials Project: {formula:Sr5La5Cu(NiO5)4,spaceGroup:P1,id:mp-690554} |
| RD_635709412299_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P-1,id:mp-866629} |
| RD_635715040615_000 | computation | Reference Data From Materials Project: {formula:Er2MgAl,spaceGroup:Fm-3m,id:mp-861946} |
| RD_635725659968_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/c,id:mp-697797} |
| RD_635734647803_000 | computation | Reference Data From Materials Project: {formula:EuAg2,spaceGroup:Imcm,id:mp-1436} |
| RD_635739034665_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-779107} |
| RD_635739183966_000 | computation | Reference Data From Materials Project: {formula:Rb2Li2GeO4,spaceGroup:P-1,id:mp-8450} |
| RD_635745412137_000 | computation | Reference Data From Materials Project: {formula:NaSr2NdTi4O12,spaceGroup:P-42m,id:mp-695514} |
| RD_635754814521_000 | computation | Reference Data From Materials Project: {formula:VCu2HO5,spaceGroup:Pnma,id:mp-766635} |
| RD_635757583850_000 | computation | Reference Data From Materials Project: {formula:Yb3Fe5O12,spaceGroup:Ia-3d,id:mp-645014} |
| RD_635784954731_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiS)2,spaceGroup:I2_13,id:mp-642190} |
| RD_635786576195_000 | computation | Reference Data From Materials Project: {formula:CrCoPt2,spaceGroup:P4/mmm,id:mp-570863} |
| RD_635803801730_000 | computation | Reference Data From Materials Project: {formula:K3Gd5(PO4)6,spaceGroup:C2/c,id:mp-566293} |
| RD_635812629120_000 | computation | Reference Data From Materials Project: {formula:NbBr5,spaceGroup:P-1,id:mp-568245} |
| RD_635825453386_000 | computation | Reference Data From Materials Project: {formula:Nd(FeP3)4,spaceGroup:Im3,id:mp-16431} |
| RD_635831505592_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni(PO4)4,spaceGroup:Pm,id:mp-761372} |
| RD_635834045790_000 | computation | Reference Data From Materials Project: {formula:MnPbO3,spaceGroup:Pm-3m,id:mp-37214} |
| RD_635848205599_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P-1,id:mp-767013} |
| RD_635879055349_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:C2,id:mp-626881} |
| RD_635881807832_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:I4_1/amd,id:mp-777466} |
| RD_635886223753_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P-1,id:mp-705024} |
| RD_635900580531_000 | computation | Reference Data From Materials Project: {formula:Na2MgH8(SO6)2,spaceGroup:P2_1/c,id:mp-559135} |
| RD_635927945509_000 | computation | Reference Data From Materials Project: {formula:V3Fe2Cu(PO4)6,spaceGroup:R3,id:mp-776049} |
| RD_635930104942_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_447664318348_000 and ClusterEnergyAndForces_5atom_Si__TE_447664318348_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_635934215865_000 | computation | Reference Data From Materials Project: {formula:GdSbPt,spaceGroup:F-43m,id:mp-568926} |
| RD_635935453495_000 | computation | Reference Data From Materials Project: {formula:BP2N2Cl7,spaceGroup:P2_1/c,id:mp-569608} |
| RD_635939615960_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pmn2_1,id:mp-23807} |
| RD_635940239424_000 | computation | Reference Data From Materials Project: {formula:LuScO3,spaceGroup:P6_3cm,id:mp-772180} |
| RD_635943796776_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Pm,id:mp-774362} |
| RD_635967307375_000 | computation | Reference Data From Materials Project: {formula:BeSiOs2,spaceGroup:Fm-3m,id:mp-867107} |
| RD_635984177899_000 | computation | Reference Data From Materials Project: {formula:Zr5N5O2,spaceGroup:Cm,id:mp-754891} |
| RD_635985902048_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:R-3m,id:mp-10659} |
| RD_635986118533_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-849387} |
| RD_635996237634_000 | computation | Reference Data From Materials Project: {formula:Ce(IO3)3,spaceGroup:P2_1/c,id:mp-510464} |
| RD_636018345896_000 | computation | Reference Data From Materials Project: {formula:Li15Au4,spaceGroup:I-43d,id:mp-567395} |
| RD_636018752824_000 | computation | Reference Data From Materials Project: {formula:PrSnAu2,spaceGroup:Fm-3m,id:mp-862805} |
| RD_636021291179_000 | computation | Reference Data From Materials Project: {formula:Hg2AsF6,spaceGroup:P2_1/c,id:mp-540925} |
| RD_636064986499_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnAu,spaceGroup:Fm-3m,id:mp-865406} |
| RD_636068512309_000 | computation | Reference Data From Materials Project: {formula:CaCuH4(CO2)4,spaceGroup:P2/c,id:mp-23686} |
| RD_636085726471_000 | computation | Reference Data From Materials Project: {formula:KSbN(OF)3,spaceGroup:Pcab,id:mp-556904} |
| RD_636087245717_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_636088430887_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P-42_1m,id:mp-753881} |
| RD_636109213232_000 | computation | Reference Data From Materials Project: {formula:KMn2Zn3(Si2O5)6,spaceGroup:P6cc,id:mp-704116} |
| RD_636113342177_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2C4SO16,spaceGroup:Fd3,id:mp-780528} |
| RD_636125338919_000 | computation | PtV in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_636164594921_000 | computation | Reference Data From Materials Project: {formula:Li5CoO4,spaceGroup:Pnnm,id:mp-773454} |
| RD_636175298960_000 | computation | Reference Data From Materials Project: {formula:Sc2In,spaceGroup:P6_3/mmc,id:mp-31348} |
| RD_636189962596_000 | computation | Reference Data From Materials Project: {formula:TiBe2Ir,spaceGroup:Fm-3m,id:mp-866139} |
| RD_636196316741_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-777524} |
| RD_636199249095_000 | computation | Reference Data From Materials Project: {formula:Mn3(P2O7)2,spaceGroup:P2_1/c,id:mp-694554} |
| RD_636210121285_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-779759} |
| RD_636231254848_000 | computation | Reference Data From Materials Project: {formula:ThMg2,spaceGroup:P6_3/mmc,id:mp-570571} |
| RD_636233110699_000 | computation | Reference Data From Materials Project: {formula:KSiSbO5,spaceGroup:Pc2_1n,id:mp-14721} |
| RD_636233816204_000 | computation | Reference Data From Materials Project: {formula:Dy(BiO2)3,spaceGroup:R-3,id:mp-769364} |
| RD_636288333814_000 | computation | Reference Data From Materials Project: {formula:SbXeOF9,spaceGroup:P-1,id:mp-572284} |
| RD_636292544750_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-775529} |
| RD_636292621214_000 | computation | Reference Data From Materials Project: {formula:Al2O,spaceGroup:Fm-3m,id:mp-8022} |
| RD_636300608616_000 | computation | CsI 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_636308717907_000 | computation | CuN in AFLOW crystal prototype AB3_tI16_140_a_ch. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_636313351841_000 | computation | Reference Data From Materials Project: {formula:KLiO,spaceGroup:Cmce,id:mp-559612} |
| RD_636319094807_000 | computation | Reference Data From Materials Project: {formula:Li3CoNi3O8,spaceGroup:P31c,id:mp-764661} |
| RD_636319824828_000 | computation | Reference Data From Materials Project: {formula:V4Zn3(PO4)6,spaceGroup:P-1,id:mp-25129} |
| RD_636333944311_000 | computation | OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_636351910672_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:Cc,id:mp-779998} |
| RD_636369417100_000 | computation | Reference Data From Materials Project: {formula:Ba2Re6S11,spaceGroup:R-3c,id:mp-14406} |
| RD_636392293841_000 | computation | FeV 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_636411404370_000 | computation | Reference Data From Materials Project: {formula:MnSnPd2,spaceGroup:Fm-3m,id:mp-20481} |
| RD_636422630131_000 | computation | Reference Data From Materials Project: {formula:Na3VO4,spaceGroup:Pmn2_1,id:mp-780545} |
| RD_636431120093_000 | computation | Reference Data From Materials Project: {formula:ErSnPd2,spaceGroup:Fm-3m,id:mp-5850} |
| RD_636437250477_000 | computation | Reference Data From Materials Project: {formula:Sc3InB,spaceGroup:Pm-3m,id:mp-19726} |
| RD_636442874854_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_286342759284_000 and ClusterEnergyAndForces_4atom_Si__TE_286342759284_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_636446524621_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_636475051053_000 | computation | Reference Data From Materials Project: {formula:Th2Al7,spaceGroup:Pmcb,id:mp-30334} |
| RD_636476742982_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P2_1/c,id:mp-761841} |
| RD_636487187048_000 | computation | Unstable twinning energy (gamma_ut) fcc Pt at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_636498536069_000 | computation | Reference Data From Materials Project: {formula:BF3,spaceGroup:P-1,id:mp-27896} |
| RD_636504734911_000 | computation | Reference Data From Materials Project: {formula:DyCuSn,spaceGroup:P6_3mc,id:mp-22188} |
| RD_636511102269_000 | computation | Reference Data From Materials Project: {formula:NaTeF5,spaceGroup:Pmcn,id:mp-29355} |
| RD_636515272236_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:Pca2_1,id:mp-4627} |
| RD_636522713913_000 | computation | Reference Data From Materials Project: {formula:K3MoF6,spaceGroup:Fm-3m,id:mp-553896} |
| RD_636526810408_000 | computation | Reference Data From Materials Project: {formula:Tl18Ag59Se39,spaceGroup:P3,id:mp-685442} |
| RD_636533113739_000 | computation | Reference Data From Materials Project: {formula:NaZr2(PO4)3,spaceGroup:R-3c,id:mp-6475} |
| RD_636548127595_000 | computation | Reference Data From Materials Project: {formula:Gd2AlCo2,spaceGroup:Immm,id:mp-637222} |
| RD_636567765321_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:Fm-3m,id:mp-8414} |
| RD_636569779722_000 | computation | Reference Data From Materials Project: {formula:TmMnO3,spaceGroup:P6_3cm,id:mp-566643} |
| RD_636574522406_000 | computation | CoTi 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_636592725213_000 | computation | Reference Data From Materials Project: {formula:Ti2InNi2,spaceGroup:P4_2/mnm,id:mp-20339} |
| RD_636592760430_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P1,id:mp-765311} |
| RD_636630831931_000 | computation | Reference Data From Materials Project: {formula:MnNbP,spaceGroup:Pmnb,id:mp-20335} |
| RD_636637703331_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:Pbam,id:mp-755950} |
| RD_636649208635_000 | computation | Reference Data From Materials Project: {formula:Li7Sc9Fe(SiO3)20,spaceGroup:C2,id:mp-764979} |
| RD_636653372516_000 | computation | Reference Data From Materials Project: {formula:BaY2Cl8,spaceGroup:C2/c,id:mp-769044} |
| RD_636673167571_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Cm,id:mp-532424} |
| RD_636702207669_000 | computation | Reference Data From Materials Project: {formula:Eu4LiC3(IN2)3,spaceGroup:P6_3/mmc,id:mp-638276} |
| RD_636715793950_000 | computation | Reference Data From Materials Project: {formula:Y3(Si3Os)4,spaceGroup:Cmce,id:mp-17532} |
| RD_636743766837_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3WO8,spaceGroup:Cmc2_1,id:mp-775194} |
| RD_636745327761_000 | computation | Reference Data From Materials Project: {formula:PmMgAu2,spaceGroup:Fm-3m,id:mp-862933} |
| RD_636746890923_000 | computation | Reference Data From Materials Project: {formula:Re2H4O9,spaceGroup:P2_1,id:mp-625142} |
| RD_636747762306_000 | computation | OV in AFLOW crystal prototype A5B3_mC32_15_e2f_cf (metal-oxide; O5V3, ICSD #15899). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_636749497196_000 | computation | Reference Data From Materials Project: {formula:CsTa6PbCl18,spaceGroup:P-31c,id:mp-680159} |
| RD_636753935754_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO4,spaceGroup:P4_322,id:mp-770387} |
| RD_636754406870_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Cmcm,id:mp-777321} |
| RD_636760312873_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:P6_3mc,id:mp-567768} |
| RD_636778250296_000 | computation | Reference Data From Materials Project: {formula:VGeRu2,spaceGroup:Fm-3m,id:mp-865585} |
| RD_636779299146_000 | computation | Reference Data From Materials Project: {formula:DyIr2,spaceGroup:Fd-3m,id:mp-1358} |
| RD_636794054436_000 | computation | Reference Data From Materials Project: {formula:La(FeAs3)4,spaceGroup:Im3,id:mp-22470} |
| RD_636800221824_000 | computation | Reference Data From Materials Project: {formula:Tb4InRh,spaceGroup:F-43m,id:mp-582119} |
| RD_636803256254_000 | computation | Reference Data From Materials Project: {formula:Nb2F5,spaceGroup:Im-3m,id:mp-466} |
| RD_636809090058_000 | computation | Reference Data From Materials Project: {formula:UIr,spaceGroup:P-1,id:mp-644899} |
| RD_636816312087_000 | computation | Reference Data From Materials Project: {formula:VInCuO5,spaceGroup:P2_1/c,id:mp-640894} |
| RD_636818431153_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_636851140794_000 | computation | Reference Data From Materials Project: {formula:TlPt,spaceGroup:P6/mmm,id:mp-11553} |
| RD_636854321365_000 | computation | Reference Data From Materials Project: {formula:Fe3C10SeO10,spaceGroup:P2_1/c,id:mp-704545} |
| RD_636855424405_000 | computation | Reference Data From Materials Project: {formula:VInPt,spaceGroup:F-43m,id:mp-961717} |
| RD_636873642451_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_636884895085_000 | computation | Reference Data From Materials Project: {formula:SbPC3S3N3Cl3O,spaceGroup:I-43m,id:mp-572601} |
| RD_636888014485_000 | computation | Reference Data From Materials Project: {formula:Li9Ga3P8O29,spaceGroup:P-3c1,id:mp-560058} |
| RD_636894493177_000 | computation | Reference Data From Materials Project: {formula:LiDyO2,spaceGroup:P2_1/c,id:mp-10251} |
| RD_636896461564_000 | computation | Reference Data From Materials Project: {formula:AlAs3S5Cl4,spaceGroup:P2_1/m,id:mp-558360} |
| RD_636898004605_000 | computation | Reference Data From Materials Project: {formula:Sm2ZnIr,spaceGroup:Fm-3m,id:mp-867182} |
| RD_636928778979_000 | computation | Reference Data From Materials Project: {formula:Co2B,spaceGroup:I4/mcm,id:mp-493} |
| RD_636944191528_000 | computation | Reference Data From Materials Project: {formula:Zr2Co4P3,spaceGroup:P-62m,id:mp-18133} |
| RD_636944864979_000 | computation | Reference Data From Materials Project: {formula:AcClO,spaceGroup:P4/nmm,id:mp-30273} |
| RD_636947354313_000 | computation | Reference Data From Materials Project: {formula:Sc5Re24,spaceGroup:I-43m,id:mp-11558} |
| RD_636951920047_000 | computation | Reference Data From Materials Project: {formula:LiBeSb,spaceGroup:P6_3mc,id:mp-9575} |
| RD_636958249643_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_636964635585_000 | computation | Reference Data From Materials Project: {formula:Sb4O5F2,spaceGroup:P2_1/c,id:mp-753445} |
| RD_636984854269_000 | computation | Reference Data From Materials Project: {formula:K2Se(SO3)2,spaceGroup:P2_1/c,id:mp-560223} |
| RD_636987774804_000 | computation | Reference Data From Materials Project: {formula:SrSi2,spaceGroup:P4_132,id:mp-14172} |
| RD_637002470005_000 | computation | Reference Data From Materials Project: {formula:TbLi(PO3)4,spaceGroup:C2/c,id:mp-18194} |
| RD_637012765801_000 | computation | Reference Data From Materials Project: {formula:InBiO3,spaceGroup:Pbn2_1,id:mp-556892} |
| RD_637020579649_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_637031000432_000 | computation | Reference Data From Materials Project: {formula:AgClO2,spaceGroup:P1,id:mp-675942} |
| RD_637034553040_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:Cc,id:mp-720262} |
| RD_637040660429_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo12PO40,spaceGroup:Pn-3m,id:mp-579304} |
| RD_637058668552_000 | computation | Reference Data From Materials Project: {formula:B5Pb2BrO9,spaceGroup:P2nn,id:mp-23623} |
| RD_637069978744_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_637077409115_000 | computation | Reference Data From Materials Project: {formula:Al6B5(O5F)3,spaceGroup:P6_3/m,id:mp-6738} |
| RD_637111411318_000 | computation | Reference Data From Materials Project: {formula:SrAl12O19,spaceGroup:P6_3/mmc,id:mp-6995} |
| RD_637114632967_000 | computation | Reference Data From Materials Project: {formula:Nd6F17,spaceGroup:P3_2,id:mp-531687} |
| RD_637126053473_000 | computation | Reference Data From Materials Project: {formula:LiCoS2,spaceGroup:P-3m1,id:mp-753946} |
| RD_637128551561_000 | computation | Reference Data From Materials Project: {formula:TmNpRu2,spaceGroup:Fm-3m,id:mp-865949} |
| RD_637130170152_000 | computation | Reference Data From Materials Project: {formula:LaNbO4,spaceGroup:I4_1/a,id:mp-5295} |
| RD_637132041646_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P2_1,id:mp-780110} |
| RD_637142688744_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd3,id:mp-6892} |
| RD_637148079704_000 | computation | Reference Data From Materials Project: {formula:Li6Fe9(PO4)8,spaceGroup:P-1,id:mp-31847} |
| RD_637191340533_000 | computation | Reference Data From Materials Project: {formula:Ba5B3CNO9,spaceGroup:C222_1,id:mp-560326} |
| RD_637199501393_000 | computation | Reference Data From Materials Project: {formula:SmSeClO3,spaceGroup:Pmnb,id:mp-554063} |
| RD_637215369310_000 | computation | Reference Data From Materials Project: {formula:RbGd(PO3)4,spaceGroup:P2_1/c,id:mp-561138} |
| RD_637224309354_000 | computation | Reference Data From Materials Project: {formula:BiRhO3,spaceGroup:Pbnm,id:mp-573119} |
| RD_637242925767_000 | computation | Reference Data From Materials Project: {formula:ZnRh,spaceGroup:Pm-3m,id:mp-6938} |
| RD_637244940413_000 | computation | HW in AFLOW crystal prototype A3B_mP8_11_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_637250171607_000 | computation | Reference Data From Materials Project: {formula:Tl2SiNi,spaceGroup:Fm-3m,id:mp-631548} |
| RD_637250936658_000 | computation | Reference Data From Materials Project: {formula:ZrP2(H3O5)2,spaceGroup:P2_1,id:mp-697914} |
| RD_637252460048_000 | computation | Reference Data From Materials Project: {formula:MgP4(Cl5O3)2,spaceGroup:P-1,id:mp-554819} |
| RD_637283558991_000 | computation | Reference Data From Materials Project: {formula:Co9S8,spaceGroup:Fm-3m,id:mp-1513} |
| RD_637287391357_000 | computation | Reference Data From Materials Project: {formula:RbBiS2,spaceGroup:R-3m,id:mp-30041} |
| RD_637309867331_000 | computation | Reference Data From Materials Project: {formula:C7F3,spaceGroup:P-1,id:mp-645316} |
| RD_637313219064_000 | computation | Reference Data From Materials Project: {formula:Sn4Bi2Se7,spaceGroup:C2/m,id:mp-675477} |
| RD_637316041866_000 | computation | Reference Data From Materials Project: {formula:DyAgH2C2SO9,spaceGroup:C2/m,id:mp-866657} |
| RD_637323153154_000 | computation | Reference Data From Materials Project: {formula:EuCuTeF,spaceGroup:P4/nmm,id:mp-13339} |
| RD_637324331718_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_637337903395_000 | computation | Reference Data From Materials Project: {formula:Pr16Si16N27Cl3O14,spaceGroup:P1,id:mp-686466} |
| RD_637363241241_000 | computation | Reference Data From Materials Project: {formula:CeMg2H7,spaceGroup:P4_12_12,id:mp-697677} |
| RD_637370527041_000 | computation | Reference Data From Materials Project: {formula:Ca8H3N4,spaceGroup:P-1,id:mp-530696} |
| RD_637391503084_000 | computation | Reference Data From Materials Project: {formula:LuCo2Sn,spaceGroup:Fm-3m,id:mp-865797} |
| RD_637399010268_000 | computation | Reference Data From Materials Project: {formula:NaVO2,spaceGroup:P-3m1,id:mp-770068} |
| RD_637404781489_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3SiO8,spaceGroup:P2/m,id:mp-761991} |
| RD_637421152687_000 | computation | Reference Data From Materials Project: {formula:ScSnPd2,spaceGroup:Fm-3m,id:mp-4897} |
| RD_637430354562_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2CrO6,spaceGroup:Cmce,id:mp-775059} |
| RD_637468798608_000 | computation | Reference Data From Materials Project: {formula:CeZn5,spaceGroup:P6/mmm,id:mp-394} |
| RD_637482946064_000 | computation | Reference Data From Materials Project: {formula:HoSnRh2,spaceGroup:Fm-3m,id:mp-864642} |
| RD_637484877389_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_637488749738_000 | computation | Reference Data From Materials Project: {formula:CsInO2,spaceGroup:P6_3/mmc,id:mp-755004} |
| RD_637489089074_000 | computation | S in AFLOW crystal prototype A_hP18_143_6d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_637491274733_000 | computation | Reference Data From Materials Project: {formula:Ba4UCr2S9,spaceGroup:P321,id:mp-21686} |
| RD_637533407953_000 | computation | Reference Data From Materials Project: {formula:LiGaSe2,spaceGroup:P2_1nb,id:mp-11582} |
| RD_637545492750_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-779802} |
| RD_637567447887_000 | computation | Reference Data From Materials Project: {formula:NaNdHg2,spaceGroup:Fm-3m,id:mp-865115} |
| RD_637569402083_000 | computation | Reference Data From Materials Project: {formula:TbIn3,spaceGroup:Pm-3m,id:mp-20920} |
| RD_637577814254_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:Fm-3m,id:mp-10750} |
| RD_637617983655_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_637624058923_000 | computation | Reference Data From Materials Project: {formula:Ar,spaceGroup:P6_3/mmc,id:mp-568145} |
| RD_637649265251_000 | computation | Reference Data From Materials Project: {formula:TaFeTe3,spaceGroup:P2_1/m,id:mp-8848} |
| RD_637652887011_000 | computation | Reference Data From Materials Project: {formula:DySbPd,spaceGroup:P6_3mc,id:mp-12041} |
| RD_637656444175_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:Imcm,id:mp-771919} |
| RD_637657904843_000 | computation | Reference Data From Materials Project: {formula:Na2U2Si(O4F)2,spaceGroup:I4_1/amd,id:mp-560638} |
| RD_637663182260_000 | computation | Reference Data From Materials Project: {formula:MnH,spaceGroup:P6_3/mmc,id:mp-24416} |
| RD_637670331191_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2_1/m,id:mp-772395} |
| RD_637689460776_000 | computation | Reference Data From Materials Project: {formula:SnBr2,spaceGroup:Pmnb,id:mp-29862} |
| RD_637692144802_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:Fd-3m,id:mp-632491} |
| RD_637701616397_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3OF7,spaceGroup:R3m,id:mp-764352} |
| RD_637722427557_000 | computation | Reference Data From Materials Project: {formula:HfAlAu2,spaceGroup:Fm-3m,id:mp-10872} |
| RD_637741585424_000 | computation | Reference Data From Materials Project: {formula:ZnAs2,spaceGroup:P2_1/c,id:mp-7262} |
| RD_637744227936_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-779059} |
| RD_637751493822_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_637766041144_000 | computation | Reference Data From Materials Project: {formula:LiEr2Os,spaceGroup:Fm-3m,id:mp-862558} |
| RD_637769250291_000 | computation | Reference Data From Materials Project: {formula:Li10Co(SiO5)2,spaceGroup:C2/m,id:mp-763575} |
| RD_637817454741_000 | computation | Reference Data From Materials Project: {formula:MnV2Cr,spaceGroup:Fm-3m,id:mp-864953} |
| RD_637821294102_000 | computation | Reference Data From Materials Project: {formula:ErInO3,spaceGroup:Pbnm,id:mp-754208} |
| RD_637843006523_000 | computation | Reference Data From Materials Project: {formula:KLi3Zr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-16055} |
| RD_637846027244_000 | computation | Reference Data From Materials Project: {formula:Li9Al(CoO4)2,spaceGroup:Pnma,id:mp-770726} |
| RD_637862166898_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:C2/c,id:mp-773197} |
| RD_637871557965_000 | computation | Reference Data From Materials Project: {formula:KCuSe,spaceGroup:P6_3/mmc,id:mp-7435} |
| RD_637872970447_000 | computation | Reference Data From Materials Project: {formula:GeS2,spaceGroup:P2_1/c,id:mp-572892} |
| RD_637874880122_000 | computation | Reference Data From Materials Project: {formula:CsB5O8,spaceGroup:P2_1/c,id:mp-510535} |
| RD_637881475564_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe5O12,spaceGroup:P2_1,id:mp-762689} |
| RD_637931760696_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_175527195062_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_175527195062_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_637949584554_000 | computation | Reference Data From Materials Project: {formula:Cs4V2S4O3,spaceGroup:Pmcn,id:mp-636464} |
| RD_637962013278_000 | computation | Reference Data From Materials Project: {formula:Cs3O,spaceGroup:P6_3/mcm,id:mp-510262} |
| RD_637966825039_000 | computation | Reference Data From Materials Project: {formula:Zn10Fe(B4Rh9)2,spaceGroup:P4/mbm,id:mp-652101} |
| RD_637987811307_000 | computation | Reference Data From Materials Project: {formula:Ba3NaRu2O9,spaceGroup:P6_3/mmc,id:mp-542123} |
| RD_637991582181_000 | computation | Reference Data From Materials Project: {formula:Yb2Ti2O7,spaceGroup:Fd-3m,id:mp-22431} |
| RD_637994263561_000 | computation | Reference Data From Materials Project: {formula:Li6Bi(BO3)3,spaceGroup:P2_1/c,id:mp-770280} |
| RD_638010390211_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_422,id:mp-758886} |
| RD_638031736337_000 | computation | Reference Data From Materials Project: {formula:CaSiSnO5,spaceGroup:C2/c,id:mp-6809} |
| RD_638040178935_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3Fe(PO4)6,spaceGroup:P1,id:mp-743728} |
| RD_638052412482_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P1,id:mp-625961} |
| RD_638052647518_000 | computation | Reference Data From Materials Project: {formula:Li4V3Sn3(TeO8)2,spaceGroup:Cm,id:mp-775654} |
| RD_638062215450_000 | computation | Reference Data From Materials Project: {formula:Na2Li2CoO4,spaceGroup:P1,id:mp-868264} |
| RD_638079861119_000 | computation | Reference Data From Materials Project: {formula:KSO3,spaceGroup:P321,id:mp-541581} |
| RD_638082285505_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1/c,id:mp-762536} |
| RD_638085923360_000 | computation | Reference Data From Materials Project: {formula:GeBr4,spaceGroup:Pa3,id:mp-571246} |
| RD_638086998750_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_638087615070_000 | computation | Reference Data From Materials Project: {formula:CaHg3,spaceGroup:P6_3/mmc,id:mp-863648} |
| RD_638100619258_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_617089894886_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_617089894886_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_638177664794_000 | computation | Reference Data From Materials Project: {formula:PmLiHg2,spaceGroup:Fm-3m,id:mp-862927} |
| RD_638183250797_000 | computation | Reference Data From Materials Project: {formula:AsF5,spaceGroup:P6_3/mmc,id:mp-8723} |
| RD_638196217325_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:Pnnm,id:mp-755072} |
| RD_638199238437_000 | computation | Reference Data From Materials Project: {formula:Si3Rh5,spaceGroup:Pmcb,id:mp-21012} |
| RD_638202313583_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4FeO8,spaceGroup:C2/m,id:mp-769811} |
| RD_638243259016_000 | computation | Reference Data From Materials Project: {formula:CeSi,spaceGroup:Pmcn,id:mp-21115} |
| RD_638257370792_000 | computation | Reference Data From Materials Project: {formula:KIn5S8,spaceGroup:C2/m,id:mp-22199} |
| RD_638277937555_000 | computation | Reference Data From Materials Project: {formula:Na2SiBSbO7,spaceGroup:P2_1/m,id:mp-771025} |
| RD_638300373688_000 | computation | Reference Data From Materials Project: {formula:LiAlRh2,spaceGroup:Fm-3m,id:mp-862297} |
| RD_638308944429_000 | computation | Reference Data From Materials Project: {formula:Fe2Ge,spaceGroup:P6_3/mmc,id:mp-20432} |
| RD_638317288747_000 | computation | K in AFLOW crystal prototype A_tI4_141_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_638355604376_000 | computation | Reference Data From Materials Project: {formula:CoH17C(NO)8,spaceGroup:Cc,id:mp-735481} |
| RD_638366102475_000 | computation | Reference Data From Materials Project: {formula:HfInNi2,spaceGroup:Fm-3m,id:mp-640024} |
| RD_638374282675_000 | computation | Reference Data From Materials Project: {formula:V2CuO6,spaceGroup:C2/m,id:mp-550086} |
| RD_638375958449_000 | computation | Reference Data From Materials Project: {formula:PuO2,spaceGroup:Fm-3m,id:mp-1959} |
| RD_638376559035_000 | computation | Reference Data From Materials Project: {formula:Li9V2P4HO18,spaceGroup:Ima2,id:mp-849392} |
| RD_638380117443_000 | computation | Reference Data From Materials Project: {formula:Ac2GaCu,spaceGroup:Fm-3m,id:mp-862683} |
| RD_638416685621_000 | computation | Reference Data From Materials Project: {formula:Ca2B6O11,spaceGroup:P2_1/c,id:mp-27657} |
| RD_638444254327_000 | computation | Reference Data From Materials Project: {formula:Pr23Mg4Ni7,spaceGroup:P6_3mc,id:mp-569425} |
| RD_638445427712_000 | computation | Reference Data From Materials Project: {formula:NaBi2Sb3O11,spaceGroup:Pn3,id:mp-556287} |
| RD_638478366670_000 | computation | Reference Data From Materials Project: {formula:MoS3(NCl4)2,spaceGroup:P2_1/c,id:mp-559303} |
| RD_638485417875_000 | computation | Reference Data From Materials Project: {formula:VAg(PS3)2,spaceGroup:P2/c,id:mp-6462} |
| RD_638486197020_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_638493579090_000 | computation | Reference Data From Materials Project: {formula:Si2N2O,spaceGroup:Cmc2_1,id:mp-4497} |
| RD_638516439446_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_638526071727_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_638533750845_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_080382861234_000 and ClusterEnergyAndForces_6atom_Si__TE_080382861234_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_638534057960_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Al2F12,spaceGroup:Ia-3d,id:mp-6711} |
| RD_638557696041_000 | computation | Reference Data From Materials Project: {formula:Dy3Co,spaceGroup:Pbnm,id:mp-646392} |
| RD_638560249500_000 | computation | Reference Data From Materials Project: {formula:PmMgCd2,spaceGroup:Fm-3m,id:mp-862939} |
| RD_638581654619_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(Cl2O)2,spaceGroup:P1,id:mp-677406} |
| RD_638588798700_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(Si3O8)2,spaceGroup:P-1,id:mp-766967} |
| RD_638601643379_000 | computation | Reference Data From Materials Project: {formula:PdF3,spaceGroup:R-3c,id:mp-13679} |
| RD_638617551788_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:R-3,id:mp-26883} |
| RD_638628806458_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:P4_332,id:mp-776112} |
| RD_638652264204_000 | computation | Reference Data From Materials Project: {formula:TiAu,spaceGroup:Pm-3m,id:mp-11259} |
| RD_638668199293_000 | computation | Reference Data From Materials Project: {formula:Na11Bi5O16,spaceGroup:P4_232,id:mp-777789} |
| RD_638708391327_000 | computation | Reference Data From Materials Project: {formula:Na2SnO2,spaceGroup:Pbcn,id:mp-778057} |
| RD_638736656763_000 | computation | Reference Data From Materials Project: {formula:Cu12Sb4S13,spaceGroup:I-43m,id:mp-647164} |
| RD_638738694487_000 | computation | Reference Data From Materials Project: {formula:Y2HfO5,spaceGroup:C2/c,id:mp-753917} |
| RD_638742892541_000 | computation | Reference Data From Materials Project: {formula:Na8Si7O18,spaceGroup:R-3m,id:mp-29176} |
| RD_638781569175_000 | computation | Reference Data From Materials Project: {formula:Sr3GaN3,spaceGroup:P6_3/m,id:mp-7191} |
| RD_638783787783_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Pm-3m,id:mp-568345} |
| RD_638796808319_000 | computation | Reference Data From Materials Project: {formula:PrSbO4,spaceGroup:P2_1/c,id:mp-13194} |
| RD_638812826777_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_946025609012_000 and ClusterEnergyAndForces_7atom_Si__TE_946025609012_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_638819596962_000 | computation | Reference Data From Materials Project: {formula:InAg(PSe3)2,spaceGroup:P-31c,id:mp-20902} |
| RD_638856284541_000 | computation | Reference Data From Materials Project: {formula:Te2Mo,spaceGroup:P6_3/mmc,id:mp-602} |
| RD_638867533802_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_638909982461_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:P2_1/c,id:mp-683918} |
| RD_638934728297_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626216} |
| RD_638952223614_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775861} |
| RD_638969310541_000 | computation | Reference Data From Materials Project: {formula:Lu6Ge4O17,spaceGroup:P2/c,id:mp-28216} |
| RD_638971057562_000 | computation | Reference Data From Materials Project: {formula:SrCu9Ge4,spaceGroup:I4/mcm,id:mp-11144} |
| RD_638980060317_000 | computation | Hg in AFLOW crystal prototype A_mC6_12_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_638987272913_000 | computation | Reference Data From Materials Project: {formula:AgRuF7,spaceGroup:P2_1/c,id:mp-17588} |
| RD_638995265965_000 | computation | Reference Data From Materials Project: {formula:In7Cl9,spaceGroup:Pa3,id:mp-28730} |
| RD_639003611272_000 | computation | Reference Data From Materials Project: {formula:Co2B4Mo,spaceGroup:Immm,id:mp-10055} |
| RD_639030054819_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_639053887365_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-34144} |
| RD_639077595659_000 | computation | Reference Data From Materials Project: {formula:Ca(ScS2)2,spaceGroup:Pmnb,id:mp-17597} |
| RD_639089119335_000 | computation | Reference Data From Materials Project: {formula:LiMnP3HO10,spaceGroup:P2/c,id:mp-780889} |
| RD_639108956484_000 | computation | Reference Data From Materials Project: {formula:Lu5Si3,spaceGroup:P6_3/mcm,id:mp-11908} |
| RD_639133279171_000 | computation | Reference Data From Materials Project: {formula:KCr5S8,spaceGroup:C2/m,id:mp-12178} |
| RD_639151702729_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Fd-3m,id:mp-561167} |
| RD_639161201771_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_639174076928_000 | computation | Reference Data From Materials Project: {formula:YbRu,spaceGroup:Pm-3m,id:mp-567116} |
| RD_639210169177_000 | computation | Reference Data From Materials Project: {formula:FeB18H32(C4S)2,spaceGroup:P2_12_12,id:mp-758974} |
| RD_639210353243_000 | computation | Reference Data From Materials Project: {formula:Fe2(SO4)3,spaceGroup:P2_1/c,id:mp-554954} |
| RD_639229337419_000 | computation | Reference Data From Materials Project: {formula:Dy5Sn3,spaceGroup:P6_3/mcm,id:mp-30623} |
| RD_639251583359_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:F2dd,id:mp-776344} |
| RD_639261955560_000 | computation | Reference Data From Materials Project: {formula:Na6MnO4,spaceGroup:P4_2/nmc,id:mp-776856} |
| RD_639264689774_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P2,id:mp-675872} |
| RD_639283510489_000 | computation | Reference Data From Materials Project: {formula:Br2O,spaceGroup:Pc2_1n,id:mp-28460} |
| RD_639284550694_000 | computation | Reference Data From Materials Project: {formula:MgUO4,spaceGroup:Imcm,id:mp-7858} |
| RD_639296106771_000 | computation | Reference Data From Materials Project: {formula:DyCo5,spaceGroup:P6/mmm,id:mp-2551} |
| RD_639298372808_000 | computation | Reference Data From Materials Project: {formula:CrH14N4Cl3O,spaceGroup:Pnma,id:mp-743528} |
| RD_639300243418_000 | computation | Reference Data From Materials Project: {formula:RuC3SeO3,spaceGroup:I-43m,id:mp-629476} |
| RD_639322314392_000 | computation | Reference Data From Materials Project: {formula:Mg(RhO2)2,spaceGroup:Fd-3m,id:mp-3319} |
| RD_639328861745_000 | computation | Reference Data From Materials Project: {formula:Sr(PIr)2,spaceGroup:P3_221,id:mp-15074} |
| RD_639382229182_000 | computation | Reference Data From Materials Project: {formula:UNi5Ge3,spaceGroup:Pmcn,id:mp-21826} |
| RD_639392414268_000 | computation | Reference Data From Materials Project: {formula:Li2Cu5F12,spaceGroup:P2/c,id:mp-764801} |
| RD_639411560638_000 | computation | Reference Data From Materials Project: {formula:USi,spaceGroup:Pmcn,id:mp-19715} |
| RD_639418276041_000 | computation | Reference Data From Materials Project: {formula:LuMg,spaceGroup:Pm-3m,id:mp-2195} |
| RD_639431893110_000 | computation | Reference Data From Materials Project: {formula:CePt2,spaceGroup:Fd-3m,id:mp-2109} |
| RD_639432281549_000 | computation | Reference Data From Materials Project: {formula:RbMnH2OF4,spaceGroup:C2/c,id:mp-634767} |
| RD_639463090746_000 | computation | Reference Data From Materials Project: {formula:Si2Ni7P5,spaceGroup:Pnab,id:mp-582159} |
| RD_639469939210_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pc,id:mp-27048} |
| RD_639473191994_000 | computation | Reference Data From Materials Project: {formula:Li3Pb,spaceGroup:Fm-3m,id:mp-30760} |
| RD_639500967896_000 | computation | Reference Data From Materials Project: {formula:NiP(H4O3)3,spaceGroup:Pnnm,id:mp-850505} |
| RD_639508556341_000 | computation | Reference Data From Materials Project: {formula:Na5Mn11O24,spaceGroup:Cm,id:mp-765684} |
| RD_639525470981_000 | computation | Reference Data From Materials Project: {formula:YbBr2,spaceGroup:Pcnb,id:mp-571232} |
| RD_639544381767_000 | computation | Reference Data From Materials Project: {formula:PaZn3,spaceGroup:P6_3/mmc,id:mp-862865} |
| RD_639563995561_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SiO3)2,spaceGroup:F2dd,id:mp-763391} |
| RD_639571483209_000 | computation | Reference Data From Materials Project: {formula:V4(P2O7)3,spaceGroup:Pmcn,id:mp-579631} |
| RD_639578155559_000 | computation | Reference Data From Materials Project: {formula:Cs2CuH12(SO7)2,spaceGroup:P2_1/c,id:mp-542944} |
| RD_639583606001_000 | computation | Reference Data From Materials Project: {formula:Nd3SiCuSe7,spaceGroup:P6_3,id:mp-641534} |
| RD_639589732694_000 | computation | Reference Data From Materials Project: {formula:Yb(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-16066} |
| RD_639610917348_000 | computation | Reference Data From Materials Project: {formula:Na3NiO3,spaceGroup:P-1,id:mp-781774} |
| RD_639618576689_000 | computation | Reference Data From Materials Project: {formula:Sr2CuGe2O7,spaceGroup:P-42_1m,id:mp-17265} |
| RD_639649333832_000 | computation | Reference Data From Materials Project: {formula:YIn2Ni,spaceGroup:Cmcm,id:mp-22056} |
| RD_639664367945_000 | computation | Reference Data From Materials Project: {formula:Cu4(BiS2)5,spaceGroup:C2/m,id:mp-27124} |
| RD_639664506218_000 | computation | Reference Data From Materials Project: {formula:Rb3SbSe4,spaceGroup:Pnam,id:mp-17638} |
| RD_639722893834_000 | computation | Reference Data From Materials Project: {formula:K2SmP2S7,spaceGroup:C2,id:mp-555587} |
| RD_639734934751_000 | computation | Reference Data From Materials Project: {formula:Yb2AgPt,spaceGroup:Fm-3m,id:mp-865660} |
| RD_639759595742_000 | computation | Reference Data From Materials Project: {formula:LiMn3NiO8,spaceGroup:C2/m,id:mp-762829} |
| RD_639766320093_000 | computation | Reference Data From Materials Project: {formula:AlCrNi2,spaceGroup:Fm-3m,id:mp-10885} |
| RD_639778654442_000 | computation | Reference Data From Materials Project: {formula:Sr2Ni(NO2)6,spaceGroup:Fm-3m,id:mp-25099} |
| RD_639787786694_000 | computation | Reference Data From Materials Project: {formula:ZnCrO4,spaceGroup:P2_1/c,id:mp-770735} |
| RD_639793796762_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_659468781509_000 and ClusterEnergyAndForces_3atom_Si__TE_659468781509_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_639831320970_000 | computation | Reference Data From Materials Project: {formula:Mn14Al56Ge3,spaceGroup:P-3,id:mp-706448} |
| RD_639855398555_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_121,id:mp-558819} |
| RD_639863298670_000 | computation | Reference Data From Materials Project: {formula:Lu4V4O13,spaceGroup:F-43m,id:mp-691150} |
| RD_639864449676_000 | computation | Reference Data From Materials Project: {formula:Nb3Fe(PO4)6,spaceGroup:R3,id:mp-868650} |
| RD_639867420302_000 | computation | Reference Data From Materials Project: {formula:Ca2TlPb,spaceGroup:Fm-3m,id:mp-861604} |
| RD_639939094799_000 | computation | Reference Data From Materials Project: {formula:La2HfO5,spaceGroup:Pnam,id:mp-768234} |
| RD_639964177926_000 | computation | Reference Data From Materials Project: {formula:Nb3(BiS3)2,spaceGroup:P6_3/mcm,id:mp-28868} |
| RD_639970991882_000 | computation | Reference Data From Materials Project: {formula:CeCrSe2O,spaceGroup:C2/m,id:mp-19375} |
| RD_639996916490_000 | computation | Reference Data From Materials Project: {formula:Ti6Co16Si7,spaceGroup:Fm-3m,id:mp-672677} |
| RD_640002358489_000 | computation | Reference Data From Materials Project: {formula:LiTl,spaceGroup:Pm-3m,id:mp-934} |
| RD_640033997699_000 | computation | Reference Data From Materials Project: {formula:CePt,spaceGroup:Ccmm,id:mp-21245} |
| RD_640046618922_000 | computation | Reference Data From Materials Project: {formula:Mg(AlB14)2,spaceGroup:P1,id:mp-531611} |
| RD_640047687296_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764068} |
| RD_640049591284_000 | computation | Reference Data From Materials Project: {formula:Pr2Tl,spaceGroup:P6_3/mmc,id:mp-12600} |
| RD_640052314122_000 | computation | Reference Data From Materials Project: {formula:MgH12(ClO3)2,spaceGroup:C2/m,id:mp-696845} |
| RD_640053269289_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_640054159002_000 | computation | Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:P2_1,id:mp-771323} |
| RD_640054202269_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_640061248002_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/m,id:mp-25510} |
| RD_640064118279_000 | computation | Reference Data From Materials Project: {formula:PrBi2BrO4,spaceGroup:P4/mmm,id:mp-551900} |
| RD_640073083030_000 | computation | Reference Data From Materials Project: {formula:Bi5NO10,spaceGroup:P2_1/c,id:mp-31289} |
| RD_640087440977_000 | computation | Reference Data From Materials Project: {formula:Mg4P6Rh7,spaceGroup:Im-3m,id:mp-20241} |
| RD_640089699429_000 | computation | Reference Data From Materials Project: {formula:RbCr4O8,spaceGroup:I4/m,id:mp-19029} |
| RD_640110228636_000 | computation | Reference Data From Materials Project: {formula:Rb2Hf3OF12,spaceGroup:R-3m,id:mp-17256} |
| RD_640113535072_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-850488} |
| RD_640136206900_000 | computation | OSi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_640142487021_000 | computation | Reference Data From Materials Project: {formula:HfTlCuSe3,spaceGroup:Cmcm,id:mp-9397} |
| RD_640142625161_000 | computation | Reference Data From Materials Project: {formula:ZnSeO4,spaceGroup:Cmcm,id:mp-754358} |
| RD_640173342338_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-2998} |
| RD_640188636817_000 | computation | Reference Data From Materials Project: {formula:ZnGeO3,spaceGroup:R-3,id:mp-8285} |
| RD_640232142044_000 | computation | Reference Data From Materials Project: {formula:KYSiS4,spaceGroup:P2_1,id:mp-867328} |
| RD_640235474001_000 | computation | Reference Data From Materials Project: {formula:SbH3C2(O2F3)2,spaceGroup:Cc,id:mp-698527} |
| RD_640243050380_000 | computation | Reference Data From Materials Project: {formula:CaAlAu,spaceGroup:Pmnb,id:mp-568424} |
| RD_640249757488_000 | computation | Reference Data From Materials Project: {formula:Gd(IO3)3,spaceGroup:P2_1/c,id:mp-510661} |
| RD_640256622151_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb14Si4O47,spaceGroup:P6_3cm,id:mp-560469} |
| RD_640286365036_000 | computation | Reference Data From Materials Project: {formula:Cs5CaNi4F15,spaceGroup:P6_3/mmc,id:mp-566800} |
| RD_640290289764_000 | computation | Reference Data From Materials Project: {formula:Cs2Ca2Be3F12,spaceGroup:P2_13,id:mp-562057} |
| RD_640293711063_000 | computation | Reference Data From Materials Project: {formula:BaBPO5,spaceGroup:P3_221,id:mp-6040} |
| RD_640303459401_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_640309170467_000 | computation | Reference Data From Materials Project: {formula:TmTaOs2,spaceGroup:Fm-3m,id:mp-865270} |
| RD_640320272587_000 | computation | CrNi in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_640322666464_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sc, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-67) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_640334615613_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:I-4,id:mp-759287} |
| RD_640343003373_000 | computation | Reference Data From Materials Project: {formula:Pm2RuAu,spaceGroup:Fm-3m,id:mp-863733} |
| RD_640355438960_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:C2/c,id:mp-770628} |
| RD_640374524552_000 | computation | Reference Data From Materials Project: {formula:Ta3P,spaceGroup:P4_2/n,id:mp-504502} |
| RD_640405678794_000 | computation | Reference Data From Materials Project: {formula:Te21(Mo3I11)2,spaceGroup:P1,id:mp-675194} |
| RD_640410454166_000 | computation | Reference Data From Materials Project: {formula:Tl(TeMo)3,spaceGroup:P6_3/m,id:mp-16096} |
| RD_640415650379_000 | computation | Reference Data From Materials Project: {formula:Yb3B5O12,spaceGroup:Pncm,id:mp-556099} |
| RD_640415747652_000 | computation | Reference Data From Materials Project: {formula:PrP5O14,spaceGroup:P2_1/c,id:mp-14817} |
| RD_640416217979_000 | computation | Reference Data From Materials Project: {formula:Li16Mn15(CuO12)3,spaceGroup:P1,id:mp-765282} |
| RD_640422772069_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P2_1,id:mp-625285} |
| RD_640435295052_000 | computation | Reference Data From Materials Project: {formula:HfMgRh2,spaceGroup:Fm-3m,id:mp-865050} |
| RD_640438470704_000 | computation | Reference Data From Materials Project: {formula:Li2Bi2B2O7,spaceGroup:C2,id:mp-768821} |
| RD_640450212899_000 | computation | Reference Data From Materials Project: {formula:SrPIr,spaceGroup:P2_13,id:mp-12923} |
| RD_640454692162_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmce,id:mp-667377} |
| RD_640462631438_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu4Te4Cl4O11,spaceGroup:P-1,id:mp-561174} |
| RD_640463453067_000 | computation | Reference Data From Materials Project: {formula:Li4MnO3,spaceGroup:Cc,id:mp-770099} |
| RD_640471293305_000 | computation | Reference Data From Materials Project: {formula:Tb(HO)3,spaceGroup:P6_3/m,id:mp-625416} |
| RD_640494698879_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761505} |
| RD_640498581610_000 | computation | Reference Data From Materials Project: {formula:Sr5Mo2N7,spaceGroup:P-1,id:mp-31231} |
| RD_640523067036_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Cmcm,id:mp-777588} |
| RD_640537664413_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P3_121,id:mp-556435} |
| RD_640541999944_000 | computation | Reference Data From Materials Project: {formula:HfGaPt,spaceGroup:P-62c,id:mp-571609} |
| RD_640546559186_000 | computation | AlO in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_640550801828_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_879365269037_000 and ClusterEnergyAndForces_5atom_Si__TE_879365269037_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_640552954717_000 | computation | Reference Data From Materials Project: {formula:CsGdO2,spaceGroup:P6_3/mmc,id:mp-755651} |
| RD_640556484337_000 | computation | Reference Data From Materials Project: {formula:PrZnNi,spaceGroup:P-62m,id:mp-12703} |
| RD_640562050123_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_640564239724_000 | computation | Reference Data From Materials Project: {formula:ZnH2SeO4,spaceGroup:P2_1/c,id:mp-24591} |
| RD_640573661095_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_640621871005_000 | computation | Reference Data From Materials Project: {formula:K2(SO2)3,spaceGroup:Pmnb,id:mp-3916} |
| RD_640634990085_000 | computation | Reference Data From Materials Project: {formula:PuOF,spaceGroup:P4/nmm,id:mp-20230} |
| RD_640651141484_000 | computation | Reference Data From Materials Project: {formula:TbBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-6345} |
| RD_640660924182_000 | computation | Reference Data From Materials Project: {formula:Cs2GeF6,spaceGroup:Fm-3m,id:mp-8217} |
| RD_640661786707_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_640665049862_000 | computation | Reference Data From Materials Project: {formula:Li3V4CrO8,spaceGroup:C2/m,id:mp-777000} |
| RD_640672905205_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pmm2,id:mp-636827} |
| RD_640673054251_000 | computation | Reference Data From Materials Project: {formula:Tl(WO3)3,spaceGroup:P6mm,id:mp-767458} |
| RD_640676295569_000 | computation | Reference Data From Materials Project: {formula:Ba2AlCu2F11,spaceGroup:P3_2,id:mp-561318} |
| RD_640684892383_000 | computation | Reference Data From Materials Project: {formula:SmS,spaceGroup:I4/mmm,id:mp-1879} |
| RD_640694520797_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P-3m1,id:mp-767107} |
| RD_640701898282_000 | computation | Reference Data From Materials Project: {formula:LiMnP3HO10,spaceGroup:C2/c,id:mp-851011} |
| RD_640738161470_000 | computation | Reference Data From Materials Project: {formula:Tb6FeBi2,spaceGroup:P-62m,id:mp-22972} |
| RD_640753514109_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:Pcmn,id:mp-765692} |
| RD_640754008274_000 | computation | Reference Data From Materials Project: {formula:NaIrPb,spaceGroup:F-43m,id:mp-631317} |
| RD_640775647468_000 | computation | Reference Data From Materials Project: {formula:Cu2P8Se3Br2,spaceGroup:Pbcm,id:mp-683899} |
| RD_640802593733_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_275777185463_000 and ClusterEnergyAndForces_7atom_Si__TE_275777185463_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_640805754177_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_829021414195_000 and ClusterEnergyAndForces_4atom_Si__TE_829021414195_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_640825182149_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_640839340860_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-851023} |
| RD_640874460678_000 | computation | Reference Data From Materials Project: {formula:Tb3KF10,spaceGroup:Fm-3m,id:mp-17838} |
| RD_640874712357_000 | computation | Reference Data From Materials Project: {formula:La2Ni22C3,spaceGroup:Ccme,id:mp-573282} |
| RD_640875860665_000 | computation | Reference Data From Materials Project: {formula:Cr3O4,spaceGroup:C2/c,id:mp-772696} |
| RD_640884032696_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_640890928473_000 | computation | Reference Data From Materials Project: {formula:Cu2Te,spaceGroup:P6/mmm,id:mp-1861} |
| RD_640891126742_000 | computation | Reference Data From Materials Project: {formula:ZnNi2Ge,spaceGroup:Fm-3m,id:mp-16358} |
| RD_640905090997_000 | computation | Reference Data From Materials Project: {formula:Li2MnSnO4,spaceGroup:I-4m2,id:mp-775040} |
| RD_640909728891_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2,spaceGroup:P-3m1,id:mp-19279} |
| RD_640934193597_000 | computation | Reference Data From Materials Project: {formula:K4MoO8,spaceGroup:P1,id:mp-705676} |
| RD_640940276272_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_451109023508_000 and ClusterEnergyAndForces_5atom_Si__TE_451109023508_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_640940524842_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:Ia-3d,id:mp-540385} |
| RD_640945044823_000 | computation | Reference Data From Materials Project: {formula:SnRh,spaceGroup:P2_13,id:mp-317} |
| RD_640945773339_000 | computation | Reference Data From Materials Project: {formula:K3(Cu4Se3)2,spaceGroup:C2/m,id:mp-4647} |
| RD_640963497841_000 | computation | Reference Data From Materials Project: {formula:KSbSe2,spaceGroup:P-1,id:mp-542642} |
| RD_641017560116_000 | computation | Reference Data From Materials Project: {formula:ZrSiCu,spaceGroup:Pmnb,id:mp-22522} |
| RD_641032029340_000 | computation | Reference Data From Materials Project: {formula:Cs2CaF4,spaceGroup:I4/mmm,id:mp-15157} |
| RD_641055332323_000 | computation | Reference Data From Materials Project: {formula:CaTiGeO5,spaceGroup:P2_1/c,id:mp-17784} |
| RD_641061376623_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb5O16,spaceGroup:Cm,id:mp-772467} |
| RD_641080603978_000 | computation | Reference Data From Materials Project: {formula:ReSb(OF4)2,spaceGroup:P2_1/c,id:mp-558576} |
| RD_641126225890_000 | computation | Reference Data From Materials Project: {formula:K4Nb2Si8O23,spaceGroup:P-1,id:mp-650601} |
| RD_641142112067_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:I-43m,id:mp-864900} |
| RD_641160699488_000 | computation | Reference Data From Materials Project: {formula:NpAu3,spaceGroup:Fm-3m,id:mp-864613} |
| RD_641162904121_000 | computation | Reference Data From Materials Project: {formula:Tb(CoGe)2,spaceGroup:I4/mmm,id:mp-3709} |
| RD_641189336347_000 | computation | Reference Data From Materials Project: {formula:Sm10Pd21,spaceGroup:P-1,id:mp-648832} |
| RD_641204110739_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-850253} |
| RD_641205052906_000 | computation | Reference Data From Materials Project: {formula:SrAl,spaceGroup:P2_13,id:mp-27233} |
| RD_641205177623_000 | computation | Reference Data From Materials Project: {formula:LaNiGe2,spaceGroup:Cmcm,id:mp-21077} |
| RD_641205882210_000 | computation | Reference Data From Materials Project: {formula:Cs4Ba(PO3)6,spaceGroup:P31c,id:mp-560944} |
| RD_641215284796_000 | computation | Reference Data From Materials Project: {formula:NaIO3,spaceGroup:Cmmm,id:mp-545825} |
| RD_641226290431_000 | computation | Reference Data From Materials Project: {formula:Yb2SeO2,spaceGroup:P-3m1,id:mp-13976} |
| RD_641241526613_000 | computation | Reference Data From Materials Project: {formula:ZnCuAu2,spaceGroup:Fm-3m,id:mp-864623} |
| RD_641268828559_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6TeO12,spaceGroup:I-43m,id:mp-9392} |
| RD_641287801152_000 | computation | Reference Data From Materials Project: {formula:Mg7Mn5O12,spaceGroup:P3m1,id:mp-764245} |
| RD_641293712586_000 | computation | Reference Data From Materials Project: {formula:CuH12C4(NO)6,spaceGroup:P-4n2,id:mp-559038} |
| RD_641309406707_000 | computation | Reference Data From Materials Project: {formula:Ga3Pb5F19,spaceGroup:I4cm,id:mp-556117} |
| RD_641317265870_000 | computation | Reference Data From Materials Project: {formula:La5Cu19P12,spaceGroup:P-62m,id:mp-15277} |
| RD_641326310111_000 | computation | Reference Data From Materials Project: {formula:MnBiS2Cl,spaceGroup:Pmnb,id:mp-558130} |
| RD_641329174593_000 | computation | Reference Data From Materials Project: {formula:TiTlCuTe3,spaceGroup:P2_1/m,id:mp-9344} |
| RD_641343743888_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647363} |
| RD_641344402230_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3/mmc,id:mp-764648} |
| RD_641351848605_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P-43m,id:mp-4077} |
| RD_641353571147_000 | computation | Reference Data From Materials Project: {formula:Li5Bi2P5O18,spaceGroup:P-1,id:mp-26377} |
| RD_641361356543_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:P1,id:mp-626566} |
| RD_641361601948_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_654969004287_000 and ClusterEnergyAndForces_3atom_Si__TE_654969004287_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_641392823057_000 | computation | Reference Data From Materials Project: {formula:Ni2Hg2SF6,spaceGroup:Fd-3m,id:mp-559259} |
| RD_641393673516_000 | computation | Reference Data From Materials Project: {formula:ThV2O7,spaceGroup:Pnnm,id:mp-704544} |
| RD_641400340349_000 | computation | Reference Data From Materials Project: {formula:KUNbO6,spaceGroup:Pmnb,id:mp-554887} |
| RD_641412391492_000 | computation | Reference Data From Materials Project: {formula:Ti3SnH,spaceGroup:Pm-3m,id:mp-644483} |
| RD_641436316744_000 | computation | Reference Data From Materials Project: {formula:PmCaHg2,spaceGroup:Fm-3m,id:mp-862883} |
| RD_641439529440_000 | computation | Reference Data From Materials Project: {formula:K5InO4,spaceGroup:P-1,id:mp-667326} |
| RD_641456185247_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(PO3)6,spaceGroup:C2/c,id:mp-868283} |
| RD_641497819048_000 | computation | Reference Data From Materials Project: {formula:TaAl3,spaceGroup:I4/mmm,id:mp-869} |
| RD_641498631667_000 | computation | Reference Data From Materials Project: {formula:CaMgSn,spaceGroup:F-43m,id:mp-962068} |
| RD_641528084240_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_308993410928_000 and ClusterEnergyAndForces_5atom_Si__TE_308993410928_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_641535328422_000 | computation | Reference Data From Materials Project: {formula:Sm2SiSeO4,spaceGroup:Pbcm,id:mp-18610} |
| RD_641542811747_000 | computation | Reference Data From Materials Project: {formula:Ho(CoGe)2,spaceGroup:I4/mmm,id:mp-4415} |
| RD_641569652607_000 | computation | Reference Data From Materials Project: {formula:TiGa2,spaceGroup:I4_1/amd,id:mp-571342} |
| RD_641575961071_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_641579596764_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I-4m2,id:mp-551798} |
| RD_641583041443_000 | computation | NiZr in AFLOW crystal prototype A3B_hP8_194_h_c (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_641591025578_000 | computation | Reference Data From Materials Project: {formula:CeZnRh,spaceGroup:Pmnb,id:mp-607738} |
| RD_641595182631_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2S8Cl,spaceGroup:C2/c,id:mp-542133} |
| RD_641599792449_000 | computation | Reference Data From Materials Project: {formula:CrSbSe3,spaceGroup:Pmnb,id:mp-15236} |
| RD_641630112752_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2O9,spaceGroup:P1,id:mp-868600} |
| RD_641630628176_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(FeO2)4,spaceGroup:C2/m,id:mp-769807} |
| RD_641648740389_000 | computation | Reference Data From Materials Project: {formula:Na3IO,spaceGroup:P6_3/mmc,id:mp-769398} |
| RD_641649918843_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:P6_3mc,id:mp-559044} |
| RD_641656368616_000 | computation | Reference Data From Materials Project: {formula:Na3FeBAsO7,spaceGroup:P2_1/m,id:mp-771393} |
| RD_641659572142_000 | computation | Reference Data From Materials Project: {formula:Li2VSiCO7,spaceGroup:P2_1,id:mp-770348} |
| RD_641666779381_000 | computation | Reference Data From Materials Project: {formula:RbMo2P3O13,spaceGroup:P2_1,id:mp-19555} |
| RD_641668943891_000 | computation | Reference Data From Materials Project: {formula:Ti5Sn3,spaceGroup:P6_3/mcm,id:mp-20847} |
| RD_641687336631_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fd-3m,id:mp-32} |
| RD_641697679795_000 | computation | Reference Data From Materials Project: {formula:Pm2CuRu,spaceGroup:Fm-3m,id:mp-863671} |
| RD_641702436492_000 | computation | Reference Data From Materials Project: {formula:Sm3Te4,spaceGroup:I-43d,id:mp-571144} |
| RD_641717682797_000 | computation | Reference Data From Materials Project: {formula:Ge5(Te4As)2,spaceGroup:P-3m1,id:mp-28487} |
| RD_641727253907_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P3,id:mp-609465} |
| RD_641734831491_000 | computation | Reference Data From Materials Project: {formula:DyCuSn,spaceGroup:P6_3mc,id:mp-22188} |
| RD_641735013112_000 | computation | Reference Data From Materials Project: {formula:Ag7NO8,spaceGroup:Fm-3m,id:mp-690667} |
| RD_641753761750_000 | computation | Reference Data From Materials Project: {formula:Rb3B12H12Cl,spaceGroup:R-3m,id:mp-24798} |
| RD_641775790083_000 | computation | Reference Data From Materials Project: {formula:H8C2I3N,spaceGroup:Pccn,id:mp-568713} |
| RD_641782756254_000 | computation | Reference Data From Materials Project: {formula:SrAsPd,spaceGroup:P6_3/mmc,id:mp-9743} |
| RD_641787090613_000 | computation | Reference Data From Materials Project: {formula:KTiH2S2O9,spaceGroup:P2_1/m,id:mp-24811} |
| RD_641795007106_000 | computation | Reference Data From Materials Project: {formula:Yb2Ce8O19,spaceGroup:P-4m2,id:mp-677392} |
| RD_641804542242_000 | computation | Reference Data From Materials Project: {formula:Na3SbH18S4O9,spaceGroup:P2_13,id:mp-24440} |
| RD_641809535835_000 | computation | Reference Data From Materials Project: {formula:La9B3C6Br5,spaceGroup:Pmnm,id:mp-624186} |
| RD_641841404051_000 | computation | Reference Data From Materials Project: {formula:La9B3C6I5,spaceGroup:Pmnm,id:mp-679979} |
| RD_641856684461_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_641866034568_000 | computation | Reference Data From Materials Project: {formula:BAs,spaceGroup:F-43m,id:mp-10044} |
| RD_641891739629_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_287178825254_000 and ClusterEnergyAndForces_3atom_Si__TE_287178825254_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_641898024794_000 | computation | Reference Data From Materials Project: {formula:PuRu3C,spaceGroup:Pm-3m,id:mp-19828} |
| RD_641909775556_000 | computation | Reference Data From Materials Project: {formula:KCo4(PO4)3,spaceGroup:Pmnn,id:mp-646599} |
| RD_641917896036_000 | computation | Reference Data From Materials Project: {formula:TmHg,spaceGroup:Pm-3m,id:mp-11475} |
| RD_641922553180_000 | computation | Reference Data From Materials Project: {formula:NaNdSiO4,spaceGroup:P2_1cn,id:mp-13774} |
| RD_641923457045_000 | computation | Reference Data From Materials Project: {formula:Zr4Cd(PO4)6,spaceGroup:R-3,id:mp-541299} |
| RD_641933068171_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:P2_1/c,id:mp-781504} |
| RD_641934620669_000 | computation | Reference Data From Materials Project: {formula:Ag2F,spaceGroup:P-3m1,id:mp-1391} |
| RD_641951886430_000 | computation | Reference Data From Materials Project: {formula:Tl2CuH12(SO7)2,spaceGroup:P2_1/c,id:mp-24196} |
| RD_641958559630_000 | computation | Reference Data From Materials Project: {formula:K4Rb2Co2O5,spaceGroup:P4_2/mnm,id:mp-504848} |
| RD_641960315712_000 | computation | Reference Data From Materials Project: {formula:Sr2GaCuSO3,spaceGroup:P4/nmm,id:mp-9425} |
| RD_641961885171_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Fe3O10,spaceGroup:P-1,id:mp-773236} |
| RD_641970839405_000 | computation | Reference Data From Materials Project: {formula:TlFeO3,spaceGroup:Pbnm,id:mp-542167} |
| RD_641976950057_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_331734041837_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_331734041837_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_642005772537_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3Co5O16,spaceGroup:P2/m,id:mp-763069} |
| RD_642015884082_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-3m1,id:mp-10228} |
| RD_642033912767_000 | computation | Reference Data From Materials Project: {formula:Li4Co2(PO4)3,spaceGroup:P-1,id:mp-773927} |
| RD_642061389166_000 | computation | Reference Data From Materials Project: {formula:ErCo(CN)6,spaceGroup:P6_3/mmc,id:mp-6185} |
| RD_642062287426_000 | computation | Reference Data From Materials Project: {formula:GdRuC2,spaceGroup:Cmcm,id:mp-582826} |
| RD_642063866116_000 | computation | Reference Data From Materials Project: {formula:Ba3MgSb2O9,spaceGroup:P6_3/mmc,id:mp-16978} |
| RD_642064522555_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-763642} |
| RD_642092238559_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Pm2m,id:mp-19744} |
| RD_642105952832_000 | computation | Reference Data From Materials Project: {formula:Sr(HO)2,spaceGroup:Pmcn,id:mp-27425} |
| RD_642133555799_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si5O13,spaceGroup:P-1,id:mp-761470} |
| RD_642134163210_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:P-1,id:mp-690452} |
| RD_642180588835_000 | computation | Reference Data From Materials Project: {formula:Y5(ReO6)2,spaceGroup:C2/m,id:mp-675733} |
| RD_642195085293_000 | computation | Reference Data From Materials Project: {formula:Ce2AgPb,spaceGroup:Fm-3m,id:mp-867239} |
| RD_642195691620_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_642196974341_000 | computation | Reference Data From Materials Project: {formula:Yb(GeRu)2,spaceGroup:I4/mmm,id:mp-21366} |
| RD_642217064076_000 | computation | Reference Data From Materials Project: {formula:YHg3,spaceGroup:P6_3/mmc,id:mp-30726} |
| RD_642227789112_000 | computation | Reference Data From Materials Project: {formula:MnBe2Rh,spaceGroup:Fm-3m,id:mp-864945} |
| RD_642228063339_000 | computation | Reference Data From Materials Project: {formula:LaHgAu2,spaceGroup:Fm-3m,id:mp-861617} |
| RD_642235708343_000 | computation | Reference Data From Materials Project: {formula:Li3As,spaceGroup:P6_3/mmc,id:mp-757} |
| RD_642268098398_000 | computation | Reference Data From Materials Project: {formula:LaAg,spaceGroup:Pm-3m,id:mp-1948} |
| RD_642270369447_000 | computation | Reference Data From Materials Project: {formula:Zr7Ni10,spaceGroup:Cmce,id:mp-636525} |
| RD_642276864807_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:C2mm,id:mp-5777} |
| RD_642277135382_000 | computation | Reference Data From Materials Project: {formula:LaTiNbBi2O9,spaceGroup:Pmcb,id:mp-636654} |
| RD_642281820011_000 | computation | Reference Data From Materials Project: {formula:Cs2Mn3Te4,spaceGroup:Ibam,id:mp-5927} |
| RD_642302174703_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P321,id:mp-867953} |
| RD_642316547064_000 | computation | Reference Data From Materials Project: {formula:KTa(AgSe2)2,spaceGroup:Cc2m,id:mp-571288} |
| RD_642322907951_000 | computation | Reference Data From Materials Project: {formula:Ag3SbS3,spaceGroup:P2_1/c,id:mp-555269} |
| RD_642324874031_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-763734} |
| RD_642338589088_000 | computation | Reference Data From Materials Project: {formula:Sm2Tc2O7,spaceGroup:Fd-3m,id:mp-558131} |
| RD_642341605480_000 | computation | Reference Data From Materials Project: {formula:La3TiCl5O4,spaceGroup:Pmcn,id:mp-556659} |
| RD_642342232208_000 | computation | Reference Data From Materials Project: {formula:Yb2P4O13,spaceGroup:C2/c,id:mp-758107} |
| RD_642349543922_000 | computation | Reference Data From Materials Project: {formula:Sr2Li2Nb3O10,spaceGroup:F2mm,id:mp-756684} |
| RD_642354517728_000 | computation | Reference Data From Materials Project: {formula:Bi2(SO4)3,spaceGroup:P2_1/c,id:mp-768490} |
| RD_642355504598_000 | computation | Reference Data From Materials Project: {formula:Sr2MgIrO6,spaceGroup:Fm-3m,id:mp-16307} |
| RD_642367286986_000 | computation | Reference Data From Materials Project: {formula:Ca5Ir,spaceGroup:Pbnm,id:mp-570356} |
| RD_642378709307_000 | computation | Reference Data From Materials Project: {formula:ErTiGe,spaceGroup:P4/nmm,id:mp-4743} |
| RD_642385001924_000 | computation | Reference Data From Materials Project: {formula:RbClO2,spaceGroup:Ccmm,id:mp-549590} |
| RD_642386049496_000 | computation | Reference Data From Materials Project: {formula:Yb43Se45,spaceGroup:Pm,id:mp-684686} |
| RD_642414168413_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-32895} |
| RD_642427074107_000 | computation | Reference Data From Materials Project: {formula:SmSe,spaceGroup:Fm-3m,id:mp-1447} |
| RD_642434210492_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P4_332,id:mp-771112} |
| RD_642435842491_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:C2,id:mp-853156} |
| RD_642447830615_000 | computation | Reference Data From Materials Project: {formula:Gd(Al3Ni)3,spaceGroup:R32,id:mp-568693} |
| RD_642455490300_000 | computation | Reference Data From Materials Project: {formula:TbGa2Co3,spaceGroup:P6/mmm,id:mp-568687} |
| RD_642475559932_000 | computation | Reference Data From Materials Project: {formula:Nb4N3,spaceGroup:I4/mmm,id:mp-569167} |
| RD_642490641986_000 | computation | Reference Data From Materials Project: {formula:KUCrO6,spaceGroup:P2_1/c,id:mp-555190} |
| RD_642524613196_000 | computation | Reference Data From Materials Project: {formula:XeO3,spaceGroup:P2_12_12_1,id:mp-562054} |
| RD_642540579561_000 | computation | Reference Data From Materials Project: {formula:Cd2Ge7O16,spaceGroup:P-4b2,id:mp-29213} |
| RD_642568612960_000 | computation | Reference Data From Materials Project: {formula:BaLa2CoS5,spaceGroup:I4/mcm,id:mp-22423} |
| RD_642581967726_000 | computation | Reference Data From Materials Project: {formula:Na2Ca2Ta3O10,spaceGroup:I4/mmm,id:mp-20135} |
| RD_642588398523_000 | computation | Reference Data From Materials Project: {formula:VOs,spaceGroup:Pm-3m,id:mp-12778} |
| RD_642593755038_000 | computation | Reference Data From Materials Project: {formula:PaSe3,spaceGroup:P6_3/mmc,id:mp-862867} |
| RD_642599004001_000 | computation | Reference Data From Materials Project: {formula:NaMg3Al(MoO4)5,spaceGroup:P-1,id:mp-561496} |
| RD_642599387593_000 | computation | Reference Data From Materials Project: {formula:LaPb6ClO7,spaceGroup:C2/m,id:mp-556523} |
| RD_642608501187_000 | computation | Reference Data From Materials Project: {formula:LiZn(FeO2)4,spaceGroup:R3m,id:mp-773261} |
| RD_642614087690_000 | computation | Reference Data From Materials Project: {formula:YRh2,spaceGroup:Fd-3m,id:mp-921} |
| RD_642625109804_000 | computation | Reference Data From Materials Project: {formula:LiCdP,spaceGroup:F-43m,id:mp-10687} |
| RD_642635817103_000 | computation | Reference Data From Materials Project: {formula:Cr19O48,spaceGroup:P1,id:mp-850874} |
| RD_642662380620_000 | computation | Reference Data From Materials Project: {formula:Bi2PdO4,spaceGroup:I4cm,id:mp-559264} |
| RD_642668240958_000 | computation | Reference Data From Materials Project: {formula:Co23B6,spaceGroup:Fm-3m,id:mp-639154} |
| RD_642675735774_000 | computation | Reference Data From Materials Project: {formula:PrSi2,spaceGroup:I4_1/amd,id:mp-27760} |
| RD_642684988276_000 | computation | Reference Data From Materials Project: {formula:TmHfOs2,spaceGroup:Fm-3m,id:mp-865209} |
| RD_642693762333_000 | computation | Reference Data From Materials Project: {formula:K5HfIn(MoO4)6,spaceGroup:R-3c,id:mp-743680} |
| RD_642696943868_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu(PO3)6,spaceGroup:P2_1/c,id:mp-558012} |
| RD_642704654507_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:I4_1/amd,id:mp-770114} |
| RD_642704701352_000 | computation | Reference Data From Materials Project: {formula:Ho2(WO4)3,spaceGroup:C2/c,id:mp-772627} |
| RD_642714619573_000 | computation | Reference Data From Materials Project: {formula:Gd(SiCu)2,spaceGroup:I4/mmm,id:mp-20677} |
| RD_642729454539_000 | computation | Reference Data From Materials Project: {formula:Cu2GeO4,spaceGroup:I4_1/amd,id:mp-9600} |
| RD_642729636608_000 | computation | Reference Data From Materials Project: {formula:GePt3,spaceGroup:I4/mcm,id:mp-16315} |
| RD_642749407788_000 | computation | Tb in AFLOW crystal prototype A_hP6_194_bf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_642752298903_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_642779865328_000 | computation | MnO 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_642787406641_000 | computation | Reference Data From Materials Project: {formula:TeAs(IF2)3,spaceGroup:P2_1/c,id:mp-555034} |
| RD_642788288378_000 | computation | Reference Data From Materials Project: {formula:Ca3Tl2O6,spaceGroup:Pmcb,id:mp-9216} |
| RD_642799468651_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_642801546025_000 | computation | Reference Data From Materials Project: {formula:Y3Si3Rh,spaceGroup:C2/m,id:mp-16225} |
| RD_642804069085_000 | computation | Reference Data From Materials Project: {formula:Ba2SmNbO6,spaceGroup:Fm-3m,id:mp-22184} |
| RD_642809498527_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:Fd-3m,id:mp-25516} |
| RD_642814719426_000 | computation | Reference Data From Materials Project: {formula:CrPt3,spaceGroup:Pm-3m,id:mp-2515} |
| RD_642831180755_000 | computation | Reference Data From Materials Project: {formula:Hg3Se4O5,spaceGroup:P-1,id:mp-558456} |
| RD_642840359300_000 | computation | Reference Data From Materials Project: {formula:GdP5,spaceGroup:P2_1/m,id:mp-680742} |
| RD_642859256270_000 | computation | Reference Data From Materials Project: {formula:TeH14C3S3(N3F2)2,spaceGroup:P2_1/c,id:mp-849783} |
| RD_642869746983_000 | computation | Si in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_642871804176_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)2,spaceGroup:P-1,id:mp-772589} |
| RD_642878685265_000 | computation | Reference Data From Materials Project: {formula:U(BH4)4,spaceGroup:Cmcm,id:mp-707273} |
| RD_642887934321_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnSb)2,spaceGroup:P-3m1,id:mp-7431} |
| RD_642894844130_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-779866} |
| RD_642903554949_000 | computation | Reference Data From Materials Project: {formula:TlCuF3,spaceGroup:Pm-3m,id:mp-554973} |
| RD_642905606099_000 | computation | BrCs 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_642908269007_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4FeO12,spaceGroup:P1,id:mp-771984} |
| RD_642912601162_000 | computation | Reference Data From Materials Project: {formula:Eu(NdS2)2,spaceGroup:I-42d,id:mp-37693} |
| RD_642916722638_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:Fm-3m,id:mp-10760} |
| RD_642918556347_000 | computation | Reference Data From Materials Project: {formula:BeBiOs2,spaceGroup:F-43m,id:mp-631507} |
| RD_642936619822_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_642945488653_000 | computation | Reference Data From Materials Project: {formula:B2O,spaceGroup:P-3m1,id:mp-614006} |
| RD_642955700390_000 | computation | Reference Data From Materials Project: {formula:Sr2LaCl7,spaceGroup:P2_1,id:mp-771879} |
| RD_642965571133_000 | computation | Reference Data From Materials Project: {formula:PaAl3,spaceGroup:P6_3/mmc,id:mp-862844} |
| RD_643005862635_000 | computation | Reference Data From Materials Project: {formula:Ca2SiH2O5,spaceGroup:Pcab,id:mp-541431} |
| RD_643007925343_000 | computation | Reference Data From Materials Project: {formula:YbRh2,spaceGroup:Fd-3m,id:mp-2235} |
| RD_643029078046_000 | computation | Reference Data From Materials Project: {formula:Nd3MnAlS7,spaceGroup:P6_3,id:mp-864652} |
| RD_643031949727_000 | computation | Reference Data From Materials Project: {formula:Sb2(KrF4)5,spaceGroup:P2_1/c,id:mp-559168} |
| RD_643058640685_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Co,spaceGroup:Im-3m,id:mp-641621} |
| RD_643070696206_000 | computation | Reference Data From Materials Project: {formula:RbV3O8,spaceGroup:P2_1/m,id:mp-19698} |
| RD_643084526339_000 | computation | Reference Data From Materials Project: {formula:Mg2Tl2(MoO4)3,spaceGroup:P2_13,id:mp-19704} |
| RD_643089653051_000 | computation | Reference Data From Materials Project: {formula:GdNiBi,spaceGroup:F-43m,id:mp-567422} |
| RD_643090589773_000 | computation | Reference Data From Materials Project: {formula:Tl7(Ag18Te11)2,spaceGroup:Fm-3m,id:mp-569932} |
| RD_643098533007_000 | computation | Reference Data From Materials Project: {formula:Li3Sb11S18,spaceGroup:P1,id:mp-767088} |
| RD_643102120046_000 | computation | Reference Data From Materials Project: {formula:K2Y4Sn2S11,spaceGroup:P4/ncc,id:mp-560785} |
| RD_643106450479_000 | computation | Reference Data From Materials Project: {formula:BaH2Cl2O,spaceGroup:Pnma,id:mp-642661} |
| RD_643107367764_000 | computation | Reference Data From Materials Project: {formula:PmAlCu2,spaceGroup:Fm-3m,id:mp-862838} |
| RD_643147847775_000 | computation | Reference Data From Materials Project: {formula:CuP4S3I,spaceGroup:Ccme,id:mp-554724} |
| RD_643154545872_000 | computation | Reference Data From Materials Project: {formula:PrSiPd,spaceGroup:P2_1/c,id:mp-29565} |
| RD_643155175132_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Imma,id:mp-761352} |
| RD_643166916175_000 | computation | Reference Data From Materials Project: {formula:RbFeF3,spaceGroup:Pm-3m,id:mp-554465} |
| RD_643172494595_000 | computation | Reference Data From Materials Project: {formula:Mn2As,spaceGroup:P4/nmm,id:mp-610522} |
| RD_643176536187_000 | computation | Reference Data From Materials Project: {formula:RbCr3O8,spaceGroup:C2/m,id:mp-31753} |
| RD_643178958492_000 | computation | Reference Data From Materials Project: {formula:Sm4Br6O,spaceGroup:P6_3mc,id:mp-554768} |
| RD_643182643124_000 | computation | Reference Data From Materials Project: {formula:Li6MnCr3(PO4)6,spaceGroup:P1,id:mp-767775} |
| RD_643185406877_000 | computation | Reference Data From Materials Project: {formula:LaGaNi,spaceGroup:P2_1/c,id:mp-637926} |
| RD_643192822918_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Pmnb,id:mp-558797} |
| RD_643201757061_000 | computation | Reference Data From Materials Project: {formula:SrCuO2,spaceGroup:P4/mmm,id:mp-37514} |
| RD_643211116303_000 | computation | Reference Data From Materials Project: {formula:KV13O20,spaceGroup:P-1,id:mp-768095} |
| RD_643265248588_000 | computation | Reference Data From Materials Project: {formula:Tm2RuRh,spaceGroup:Fm-3m,id:mp-866122} |
| RD_643272411294_000 | computation | Reference Data From Materials Project: {formula:LiFe3(OF3)2,spaceGroup:P1,id:mp-773569} |
| RD_643274029457_000 | computation | Reference Data From Materials Project: {formula:Ba8Bi2F17,spaceGroup:R3m,id:mp-676105} |
| RD_643312901933_000 | computation | Reference Data From Materials Project: {formula:SmAsO4,spaceGroup:I4_1/a,id:mp-13530} |
| RD_643313049373_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_643317726862_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:Pm-3m,id:mp-1877} |
| RD_643322260269_000 | computation | Reference Data From Materials Project: {formula:Mg2P2H12O13,spaceGroup:P2_1/c,id:mp-721158} |
| RD_643327149970_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-773811} |
| RD_643337955317_000 | computation | Reference Data From Materials Project: {formula:HfRu,spaceGroup:Pm-3m,id:mp-2802} |
| RD_643353379672_000 | computation | Reference Data From Materials Project: {formula:LiSiRu2,spaceGroup:Fm-3m,id:mp-865838} |