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_345947593257_000 | computation | Reference Data From Materials Project: {formula:Li3FeF5,spaceGroup:Pnma,id:mp-776840} |
| RD_345976268478_000 | computation | Reference Data From Materials Project: {formula:Zr6FeTe2,spaceGroup:P-62m,id:mp-9381} |
| RD_346029157911_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_201780615933_000 and ClusterEnergyAndForces_3atom_Si__TE_201780615933_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_346030230390_000 | computation | Reference Data From Materials Project: {formula:BaMg2,spaceGroup:P6_3/mmc,id:mp-1935} |
| RD_346031428216_000 | computation | FeP in AFLOW crystal prototype AB4_mC40_15_ae_4f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_346034109183_000 | computation | Reference Data From Materials Project: {formula:Y2Si2Rh,spaceGroup:C2/m,id:mp-31011} |
| RD_346051723836_000 | computation | Reference Data From Materials Project: {formula:SrAsPd,spaceGroup:P6_3/mmc,id:mp-9743} |
| RD_346102352447_000 | computation | Reference Data From Materials Project: {formula:SbAs3(Se2F3)2,spaceGroup:P2_1/m,id:mp-557606} |
| RD_346109365460_000 | computation | Reference Data From Materials Project: {formula:Mg(ReO4)2,spaceGroup:P31m,id:mp-768770} |
| RD_346163876966_000 | computation | Reference Data From Materials Project: {formula:Y4RuI5,spaceGroup:P4_2/nnm,id:mp-28840} |
| RD_346171697400_000 | computation | Reference Data From Materials Project: {formula:SmPt2,spaceGroup:Fd-3m,id:mp-1127} |
| RD_346181284897_000 | computation | Reference Data From Materials Project: {formula:Ba2PrRuO6,spaceGroup:C2/m,id:mp-6183} |
| RD_346195991887_000 | computation | Reference Data From Materials Project: {formula:EuTl,spaceGroup:Pm-3m,id:mp-542584} |
| RD_346219726085_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_346221764249_000 | computation | Reference Data From Materials Project: {formula:LiHo2Os,spaceGroup:Fm-3m,id:mp-867269} |
| RD_346254297179_000 | computation | Reference Data From Materials Project: {formula:DyBiPt,spaceGroup:F-43m,id:mp-30453} |
| RD_346255331820_000 | computation | Reference Data From Materials Project: {formula:La5S8,spaceGroup:I-4,id:mp-32640} |
| RD_346266183941_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31m,id:mp-556963} |
| RD_346288379280_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_346291820038_000 | computation | Reference Data From Materials Project: {formula:Na3B3H2O7,spaceGroup:Pnma,id:mp-720583} |
| RD_346318994968_000 | computation | Reference Data From Materials Project: {formula:MnGeRh,spaceGroup:I2mb,id:mp-18649} |
| RD_346319551211_000 | computation | Reference Data From Materials Project: {formula:In10(Pb2S7)3,spaceGroup:Cm,id:mp-662823} |
| RD_346342762105_000 | computation | Reference Data From Materials Project: {formula:MnAu4,spaceGroup:I4/m,id:mp-12565} |
| RD_346348135167_000 | computation | Reference Data From Materials Project: {formula:Li6VO5F,spaceGroup:P1,id:mp-765511} |
| RD_346351371279_000 | computation | Reference Data From Materials Project: {formula:CsPr(SO4)2,spaceGroup:Pbnn,id:mp-540686} |
| RD_346391991407_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_931357417688_000 and ClusterEnergyAndForces_3atom_Si__TE_931357417688_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_346397084117_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P2_1/c,id:mp-31815} |
| RD_346435939083_000 | computation | Reference Data From Materials Project: {formula:Tb2Sn2O7,spaceGroup:Fd-3m,id:mp-4991} |
| RD_346451293079_000 | computation | Reference Data From Materials Project: {formula:In2HgO4,spaceGroup:Fd-3m,id:mp-753983} |
| RD_346461355945_000 | computation | Reference Data From Materials Project: {formula:Na4Mn3P4O15,spaceGroup:P2_1cn,id:mp-583381} |
| RD_346480662336_000 | computation | Reference Data From Materials Project: {formula:UNi5,spaceGroup:F-43m,id:mp-2838} |
| RD_346481460611_000 | computation | Reference Data From Materials Project: {formula:Co4Sn(CO)16,spaceGroup:F-43c,id:mp-653460} |
| RD_346481563622_000 | computation | Reference Data From Materials Project: {formula:WSe6ICl6,spaceGroup:P-1,id:mp-568572} |
| RD_346492071239_000 | computation | Reference Data From Materials Project: {formula:TaTl3S4,spaceGroup:I-43m,id:mp-7562} |
| RD_346496718156_000 | computation | Reference Data From Materials Project: {formula:AgAuO3,spaceGroup:Cmcm,id:mp-752678} |
| RD_346502595940_000 | computation | Reference Data From Materials Project: {formula:UNb2O7,spaceGroup:Ccmm,id:mp-29393} |
| RD_346505249610_000 | computation | Reference Data From Materials Project: {formula:ErFe4B,spaceGroup:P6/mmm,id:mp-3045} |
| RD_346507870589_000 | computation | Reference Data From Materials Project: {formula:Sr2MgWO6,spaceGroup:Fm-3m,id:mp-18848} |
| RD_346531366233_000 | computation | Reference Data From Materials Project: {formula:TiH12N2(O2F3)2,spaceGroup:P2_1/c,id:mp-703567} |
| RD_346531969351_000 | computation | Reference Data From Materials Project: {formula:NbSiTc2,spaceGroup:Fm-3m,id:mp-864672} |
| RD_346534951167_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2Ni3,spaceGroup:Pmnb,id:mp-542138} |
| RD_346549318122_000 | computation | Reference Data From Materials Project: {formula:Tb(SiRh)2,spaceGroup:I4/mmm,id:mp-3097} |
| RD_346551025004_000 | computation | Reference Data From Materials Project: {formula:BMo2C,spaceGroup:Cmcm,id:mp-4472} |
| RD_346583583182_000 | computation | Reference Data From Materials Project: {formula:TmB4,spaceGroup:P4/mbm,id:mp-568143} |
| RD_346587486901_000 | computation | Reference Data From Materials Project: {formula:SbPdSe,spaceGroup:P2_13,id:mp-4368} |
| RD_346593780604_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_445358041415_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_445358041415_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_346615590527_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:Pnnm,id:mp-774092} |
| RD_346643540033_000 | computation | Reference Data From Materials Project: {formula:LiF,spaceGroup:Fm-3m,id:mp-1138} |
| RD_346673618335_000 | computation | Reference Data From Materials Project: {formula:Yb3Sn13Rh4,spaceGroup:Pm-3n,id:mp-3046} |
| RD_346676315385_000 | computation | Reference Data From Materials Project: {formula:NdH12(NO5)3,spaceGroup:P-1,id:mp-504828} |
| RD_346686308731_000 | computation | Reference Data From Materials Project: {formula:V2NiH6(NO3)2,spaceGroup:Pnma,id:mp-763375} |
| RD_346690408851_000 | computation | Reference Data From Materials Project: {formula:SmRh2,spaceGroup:Fd-3m,id:mp-840} |
| RD_346693682833_000 | computation | Reference Data From Materials Project: {formula:Tl(WO3)6,spaceGroup:P6/mmm,id:mp-33436} |
| RD_346699402882_000 | computation | Reference Data From Materials Project: {formula:YbCsBr3,spaceGroup:Pm-3m,id:mp-568005} |
| RD_346700569094_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3TeO12,spaceGroup:P-43n,id:mp-704630} |
| RD_346706484522_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770312} |
| RD_346730358264_000 | computation | Reference Data From Materials Project: {formula:BiSCl,spaceGroup:Pmnb,id:mp-23318} |
| RD_346733891752_000 | computation | Reference Data From Materials Project: {formula:TiSO5,spaceGroup:Pmcn,id:mp-554944} |
| RD_346786196275_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:P-43m,id:mp-605824} |
| RD_346790623281_000 | computation | Reference Data From Materials Project: {formula:NdCuSe2,spaceGroup:P2_1/c,id:mp-3739} |
| RD_346805391034_000 | computation | Reference Data From Materials Project: {formula:Li8TiMn3(PO4)6,spaceGroup:P1,id:mp-770122} |
| RD_346808708564_000 | computation | Reference Data From Materials Project: {formula:YP5,spaceGroup:P2_1/m,id:mp-9854} |
| RD_346853448584_000 | computation | Reference Data From Materials Project: {formula:LiTiPO5,spaceGroup:Pmcn,id:mp-6668} |
| RD_346860933397_000 | computation | Reference Data From Materials Project: {formula:ZnAu3,spaceGroup:Cmce,id:mp-1755} |
| RD_346888052388_000 | computation | Reference Data From Materials Project: {formula:MgH12(ClO5)2,spaceGroup:P4_2/nmc,id:mp-707373} |
| RD_346900312204_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Cu2Sb3O16,spaceGroup:Cm,id:mp-765704} |
| RD_346900982604_000 | computation | Reference Data From Materials Project: {formula:NaTiCuS3,spaceGroup:Pmcn,id:mp-505171} |
| RD_346906073742_000 | computation | Reference Data From Materials Project: {formula:RbSm2Ag3Se5,spaceGroup:Cmcm,id:mp-18710} |
| RD_346916681472_000 | computation | Reference Data From Materials Project: {formula:AcMgHg2,spaceGroup:Fm-3m,id:mp-866225} |
| RD_346924075461_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-8352} |
| RD_346931736847_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-765890} |
| RD_346942890926_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_346954846506_000 | computation | Reference Data From Materials Project: {formula:Na2HoMoPO8,spaceGroup:Ibca,id:mp-565656} |
| RD_346964817993_000 | computation | Reference Data From Materials Project: {formula:Ti3(SnO5)2,spaceGroup:Cmm2,id:mp-759737} |
| RD_346991315075_000 | computation | Reference Data From Materials Project: {formula:Sr5V3O12F,spaceGroup:P6_3/m,id:mp-704727} |
| RD_346993973753_000 | computation | Reference Data From Materials Project: {formula:Li6Cu9(PO4)8,spaceGroup:P-1,id:mp-26303} |
| RD_347021041426_000 | computation | Reference Data From Materials Project: {formula:KBiN(ClO)3,spaceGroup:P2_1/c,id:mp-649415} |
| RD_347030451987_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6O16,spaceGroup:R-3m,id:mp-764823} |
| RD_347040272276_000 | computation | Reference Data From Materials Project: {formula:Y5Ge3,spaceGroup:P6_3/mcm,id:mp-17751} |
| RD_347071115696_000 | computation | Reference Data From Materials Project: {formula:TmCuAs2,spaceGroup:P4/nmm,id:mp-10994} |
| RD_347083398206_000 | computation | Reference Data From Materials Project: {formula:Hg4Se4O9,spaceGroup:P2_1/c,id:mp-565679} |
| RD_347091950479_000 | computation | Reference Data From Materials Project: {formula:K(IrO2)4,spaceGroup:C2/m,id:mp-30546} |
| RD_347102854837_000 | computation | Reference Data From Materials Project: {formula:Tb3BWO9,spaceGroup:P6_3,id:mp-645218} |
| RD_347107418242_000 | computation | Reference Data From Materials Project: {formula:K2UMo(IO6)2,spaceGroup:P2_1/c,id:mp-567163} |
| RD_347114893802_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Cl12,spaceGroup:R-3c,id:mp-646102} |
| RD_347132607158_000 | computation | As 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_347186166170_000 | computation | Reference Data From Materials Project: {formula:Nd5Ir3,spaceGroup:P4/ncc,id:mp-30522} |
| RD_347215040505_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_347215407258_000 | computation | Reference Data From Materials Project: {formula:Mg2PtO4,spaceGroup:Imma,id:mp-33940} |
| RD_347242707411_000 | computation | Reference Data From Materials Project: {formula:Cr3Te4,spaceGroup:P-3m1,id:mp-570122} |
| RD_347263760184_000 | computation | Reference Data From Materials Project: {formula:Nb3B4,spaceGroup:Immm,id:mp-10255} |
| RD_347274366207_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo3N,spaceGroup:P4_132,id:mp-4091} |
| RD_347280775613_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/c,id:mp-851090} |
| RD_347284159620_000 | computation | Reference Data From Materials Project: {formula:Hf6Ni16Ge7,spaceGroup:Fm-3m,id:mp-580092} |
| RD_347308439025_000 | computation | Reference Data From Materials Project: {formula:KNa2Sb,spaceGroup:Fm-3m,id:mp-15724} |
| RD_347314082793_000 | computation | Reference Data From Materials Project: {formula:Al2P2H4O11,spaceGroup:Pbca,id:mp-706302} |
| RD_347324638802_000 | computation | Reference Data From Materials Project: {formula:PuBi,spaceGroup:Fm-3m,id:mp-22879} |
| RD_347346675394_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu(BO3)3,spaceGroup:P6_3cm,id:mp-14386} |
| RD_347347057586_000 | computation | Reference Data From Materials Project: {formula:ThNiSn,spaceGroup:F-43m,id:mp-22786} |
| RD_347347525160_000 | computation | Reference Data From Materials Project: {formula:Mn(ReO4)2,spaceGroup:P-3m1,id:mp-31907} |
| RD_347366668779_000 | computation | Reference Data From Materials Project: {formula:LiCuPd2,spaceGroup:Fm-3m,id:mp-862657} |
| RD_347374496977_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_1/c,id:mp-540259} |
| RD_347376018962_000 | computation | Be 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_347388066076_000 | computation | Reference Data From Materials Project: {formula:Tb2BaPdO5,spaceGroup:P4/mbm,id:mp-9760} |
| RD_347388700224_000 | computation | Reference Data From Materials Project: {formula:Fe21(MoC3)2,spaceGroup:Fm-3m,id:mp-641587} |
| RD_347389501650_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Pm-3m,id:mp-639774} |
| RD_347410605501_000 | computation | Reference Data From Materials Project: {formula:CeAl2,spaceGroup:Fd-3m,id:mp-2088} |
| RD_347431407504_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-782650} |
| RD_347447877037_000 | computation | Reference Data From Materials Project: {formula:Pt3Pb,spaceGroup:Pm-3m,id:mp-20828} |
| RD_347448925787_000 | computation | CN in AFLOW crystal prototype A3B4_cP7_215_c_e (carbo-nitride; C3N4, ICSD #41951). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_347483806728_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P2_1/c,id:mp-768771} |
| RD_347514872496_000 | computation | Reference Data From Materials Project: {formula:Ba5B20(H2O19)2,spaceGroup:P2,id:mp-703591} |
| RD_347521720707_000 | computation | Reference Data From Materials Project: {formula:CeMg2Ag,spaceGroup:Fm-3m,id:mp-31175} |
| RD_347546724441_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_347558384695_000 | computation | Reference Data From Materials Project: {formula:MgB3H15O13,spaceGroup:P2_1/c,id:mp-706339} |
| RD_347605914370_000 | computation | Reference Data From Materials Project: {formula:LiLa2S2O8F3,spaceGroup:C2/c,id:mp-557969} |
| RD_347607275259_000 | computation | Reference Data From Materials Project: {formula:Cs4ZrO4,spaceGroup:P2_1/c,id:mp-28543} |
| RD_347616667727_000 | computation | Reference Data From Materials Project: {formula:Zn3P2H2O9,spaceGroup:P2_1/c,id:mp-554552} |
| RD_347633062163_000 | computation | Reference Data From Materials Project: {formula:Pr13Cd58,spaceGroup:P6_3/mmc,id:mp-581655} |
| RD_347644888935_000 | computation | Reference Data From Materials Project: {formula:SrLiLa7(CoO8)2,spaceGroup:P1,id:mp-779308} |
| RD_347648173283_000 | computation | Reference Data From Materials Project: {formula:K2Si3SnO9,spaceGroup:R3,id:mp-556797} |
| RD_347676010051_000 | computation | Reference Data From Materials Project: {formula:Eu2(Ga3Rh)3,spaceGroup:Cmcm,id:mp-645591} |
| RD_347687393858_000 | computation | Reference Data From Materials Project: {formula:Pm2RhPt,spaceGroup:Fm-3m,id:mp-863732} |
| RD_347690715376_000 | computation | Reference Data From Materials Project: {formula:Yb2MnS4,spaceGroup:Fd-3m,id:mp-20213} |
| RD_347707458908_000 | computation | Reference Data From Materials Project: {formula:NaLiTe,spaceGroup:F-43m,id:mp-962066} |
| RD_347732593054_000 | computation | Reference Data From Materials Project: {formula:Sc2FeS4,spaceGroup:Fd-3m,id:mp-20499} |
| RD_347737783813_000 | computation | Reference Data From Materials Project: {formula:Li6La3Nb2O12,spaceGroup:I2_13,id:mp-778808} |
| RD_347740255198_000 | computation | Reference Data From Materials Project: {formula:Na2TiPCO7,spaceGroup:P2_1/m,id:mp-767550} |
| RD_347749377724_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1/c,id:mp-866495} |
| RD_347751380409_000 | computation | Reference Data From Materials Project: {formula:NdHS3O11,spaceGroup:P2_1/c,id:mp-757886} |
| RD_347754004884_000 | computation | Reference Data From Materials Project: {formula:Os4C13S2O13,spaceGroup:P2_1/c,id:mp-648263} |
| RD_347775372797_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_347787001553_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_347795430530_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Cu3(WO8)2,spaceGroup:Cm,id:mp-775703} |
| RD_347801366938_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ta, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-6986) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_347806814886_000 | computation | Reference Data From Materials Project: {formula:Sb2S19F12,spaceGroup:P2_1/c,id:mp-723419} |
| RD_347853018323_000 | computation | Reference Data From Materials Project: {formula:Fe(NiO2)2,spaceGroup:Fd-3m,id:mp-640147} |
| RD_347853746356_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_347864012321_000 | computation | Reference Data From Materials Project: {formula:HfGaRh2,spaceGroup:Fm-3m,id:mp-865019} |
| RD_347869698983_000 | computation | Reference Data From Materials Project: {formula:TiBeCo2,spaceGroup:Fm-3m,id:mp-866152} |
| RD_347878350969_000 | computation | Te in AFLOW crystal prototype A_hP3_154_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_347894079275_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P1,id:mp-763216} |
| RD_347910933268_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:P1,id:mp-781067} |
| RD_347911078922_000 | computation | Reference Data From Materials Project: {formula:Li2BPt3,spaceGroup:P4_332,id:mp-20234} |
| RD_347914797740_000 | computation | Reference Data From Materials Project: {formula:TiPHO5,spaceGroup:P2_1,id:mp-554704} |
| RD_347919894066_000 | computation | Reference Data From Materials Project: {formula:YbIn5Co,spaceGroup:P4/mmm,id:mp-20972} |
| RD_347959553196_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-777673} |
| RD_347960768703_000 | computation | Reference Data From Materials Project: {formula:Re6Pb5O19,spaceGroup:P2/c,id:mp-674367} |
| RD_347963871335_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P2_1,id:mp-763903} |
| RD_347986728498_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pc,id:mp-777477} |
| RD_347991443706_000 | computation | Reference Data From Materials Project: {formula:LiV2O4,spaceGroup:Fd-3m,id:mp-19394} |
| RD_347993208405_000 | computation | Reference Data From Materials Project: {formula:Li2V2P2(H4O5)3,spaceGroup:C2/c,id:mp-850983} |
| RD_348005554533_000 | computation | Reference Data From Materials Project: {formula:Ho2CuRh,spaceGroup:Fm-3m,id:mp-867284} |
| RD_348054317123_000 | computation | Reference Data From Materials Project: {formula:V2TcRu,spaceGroup:Fm-3m,id:mp-865501} |
| RD_348060587915_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2Cl9,spaceGroup:P6_3/mmc,id:mp-29575} |
| RD_348073732903_000 | computation | Reference Data From Materials Project: {formula:Rb2AgCl3,spaceGroup:Pmnb,id:mp-29693} |
| RD_348088149842_000 | computation | Reference Data From Materials Project: {formula:Hf2CoTc,spaceGroup:Fm-3m,id:mp-866088} |
| RD_348088237744_000 | computation | Reference Data From Materials Project: {formula:Mn2P3O11,spaceGroup:C2/c,id:mp-31921} |
| RD_348096206300_000 | computation | Reference Data From Materials Project: {formula:Li7Mn11O24,spaceGroup:C2/m,id:mp-766758} |
| RD_348149312669_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-865153} |
| RD_348161356928_000 | computation | Reference Data From Materials Project: {formula:Er2Fe14B,spaceGroup:P4_2/mnm,id:mp-3680} |
| RD_348165577214_000 | computation | Reference Data From Materials Project: {formula:NaErPO4F,spaceGroup:C2/m,id:mp-10935} |
| RD_348167716499_000 | computation | Reference Data From Materials Project: {formula:MgCo2,spaceGroup:P6_3/mmc,id:mp-864931} |
| RD_348181071291_000 | computation | Reference Data From Materials Project: {formula:NaAcHg2,spaceGroup:Fm-3m,id:mp-864806} |
| RD_348192634939_000 | computation | Reference Data From Materials Project: {formula:Pr2Sn2O7,spaceGroup:Fd-3m,id:mp-4394} |
| RD_348209159985_000 | computation | Reference Data From Materials Project: {formula:EuNiO3,spaceGroup:Pbnm,id:mp-32341} |
| RD_348214263301_000 | computation | Reference Data From Materials Project: {formula:Li14Mn5F24,spaceGroup:Pbam,id:mp-764848} |
| RD_348220433557_000 | computation | SZn in AFLOW crystal prototype AB_hP32_156_6a5b5c_6a5b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_348220494054_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-770134} |
| RD_348221575453_000 | computation | Reference Data From Materials Project: {formula:SrCa2In2Ge,spaceGroup:Ccmm,id:mp-619206} |
| RD_348221820465_000 | computation | Reference Data From Materials Project: {formula:Na3VO4,spaceGroup:I-42m,id:mp-764673} |
| RD_348229784762_000 | computation | Reference Data From Materials Project: {formula:Co2SnO4,spaceGroup:P1,id:mp-706412} |
| RD_348243126391_000 | computation | Reference Data From Materials Project: {formula:Li10Ti2Fe3Ni3O16,spaceGroup:P1,id:mp-774319} |
| RD_348260701544_000 | computation | Reference Data From Materials Project: {formula:LiInPt2,spaceGroup:Fm-3m,id:mp-862774} |
| RD_348261734302_000 | computation | Reference Data From Materials Project: {formula:RbZrCdF7,spaceGroup:Ccmm,id:mp-558514} |
| RD_348278579710_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_348284629505_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:C2/c,id:mp-769969} |
| RD_348288129791_000 | computation | Reference Data From Materials Project: {formula:HfP2(H3O5)2,spaceGroup:P2_1,id:mp-697913} |
| RD_348291463619_000 | computation | Reference Data From Materials Project: {formula:Zr3NiO,spaceGroup:Cmcm,id:mp-18927} |
| RD_348291935627_000 | computation | Reference Data From Materials Project: {formula:Na6CoS4,spaceGroup:P6_3mc,id:mp-5481} |
| RD_348292602143_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt,spaceGroup:P-62c,id:mp-567927} |
| RD_348305227958_000 | computation | Reference Data From Materials Project: {formula:SrCoO3,spaceGroup:Pm-3m,id:mp-542102} |
| RD_348309422352_000 | computation | Reference Data From Materials Project: {formula:HoNi2,spaceGroup:Fd-3m,id:mp-673} |
| RD_348317117621_000 | computation | Reference Data From Materials Project: {formula:CeSb,spaceGroup:Fm-3m,id:mp-387} |
| RD_348325384882_000 | computation | Reference Data From Materials Project: {formula:LaMgHg2,spaceGroup:Fm-3m,id:mp-867833} |
| RD_348336835784_000 | computation | Reference Data From Materials Project: {formula:Nd4Bi3,spaceGroup:I-43d,id:mp-23175} |
| RD_348342050076_000 | computation | Reference Data From Materials Project: {formula:MnNb2O6,spaceGroup:Pnab,id:mp-640524} |
| RD_348354697801_000 | computation | Reference Data From Materials Project: {formula:Na2MnPO4F,spaceGroup:P2_1/c,id:mp-566286} |
| RD_348357950344_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Cl,spaceGroup:P6_3mc,id:mp-559355} |
| RD_348364750144_000 | computation | Reference Data From Materials Project: {formula:Li7Fe4P9O32,spaceGroup:P-42_1c,id:mp-540520} |
| RD_348420579596_000 | computation | Reference Data From Materials Project: {formula:LiLa2RuO6,spaceGroup:P2_1/c,id:mp-6644} |
| RD_348457591262_000 | computation | Reference Data From Materials Project: {formula:YC2,spaceGroup:I4/mmm,id:mp-313} |
| RD_348463853676_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_348466027101_000 | computation | Reference Data From Materials Project: {formula:Np(SiRh)2,spaceGroup:I4/mmm,id:mp-20292} |
| RD_348474931554_000 | computation | Reference Data From Materials Project: {formula:Er8Ga3Co,spaceGroup:P6_3mc,id:mp-862995} |
| RD_348478210947_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe(PO4)6,spaceGroup:R3,id:mp-775436} |
| RD_348516726501_000 | computation | Reference Data From Materials Project: {formula:Gd(SiAg)2,spaceGroup:I4/mmm,id:mp-21287} |
| RD_348528024180_000 | computation | Reference Data From Materials Project: {formula:Ag5Hg4P8Cl5,spaceGroup:C2/m,id:mp-568540} |
| RD_348549398049_000 | computation | Reference Data From Materials Project: {formula:Ba8Ga7,spaceGroup:P2_13,id:mp-30429} |
| RD_348558090417_000 | computation | Reference Data From Materials Project: {formula:Al2VCl8,spaceGroup:C2/c,id:mp-568443} |
| RD_348569169839_000 | computation | Reference Data From Materials Project: {formula:Hf5Si3,spaceGroup:P6_3/mcm,id:mp-15965} |
| RD_348572096032_000 | computation | Reference Data From Materials Project: {formula:TbInPd,spaceGroup:P-62m,id:mp-21308} |
| RD_348583874112_000 | computation | Reference Data From Materials Project: {formula:Na17Pd15F48,spaceGroup:P1,id:mp-686372} |
| RD_348602569068_000 | computation | Reference Data From Materials Project: {formula:KNb5O13,spaceGroup:Pbcm,id:mp-554863} |
| RD_348619231522_000 | computation | FLi 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_348626746795_000 | computation | Reference Data From Materials Project: {formula:Ca2B4Rh5,spaceGroup:Fmmm,id:mp-8895} |
| RD_348631580357_000 | computation | Reference Data From Materials Project: {formula:Sr2TaCrO6,spaceGroup:Fm-3m,id:mp-31624} |
| RD_348640408659_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_348650802427_000 | computation | Reference Data From Materials Project: {formula:ErB2Rh3,spaceGroup:P6/mmm,id:mp-5678} |
| RD_348672133691_000 | computation | Reference Data From Materials Project: {formula:Ce21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647805} |
| RD_348676739550_000 | computation | Reference Data From Materials Project: {formula:CeTlAu2,spaceGroup:Fm-3m,id:mp-867361} |
| RD_348679588538_000 | computation | Reference Data From Materials Project: {formula:TmCoO3,spaceGroup:Pbnm,id:mp-686908} |
| RD_348680429600_000 | computation | Reference Data From Materials Project: {formula:Ga8Cu3W2,spaceGroup:I-43d,id:mp-568017} |
| RD_348707201346_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3cm,id:mp-568231} |
| RD_348713251445_000 | computation | Reference Data From Materials Project: {formula:AlCuS2,spaceGroup:I-42d,id:mp-4979} |
| RD_348713453916_000 | computation | Reference Data From Materials Project: {formula:U(BiO3)2,spaceGroup:P-3m1,id:mp-548598} |
| RD_348720489944_000 | computation | Reference Data From Materials Project: {formula:TlCuPSe3,spaceGroup:P2_1/c,id:mp-569129} |
| RD_348729133060_000 | computation | Reference Data From Materials Project: {formula:V2Bi4O11,spaceGroup:Pc,id:mp-698685} |
| RD_348730826970_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Cr3(SbO8)2,spaceGroup:Cm,id:mp-770625} |
| RD_348734601510_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:C2,id:mp-759568} |
| RD_348754572120_000 | computation | Reference Data From Materials Project: {formula:Mn3W3C,spaceGroup:Fd-3m,id:mp-15813} |
| RD_348777745503_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:Ia3,id:mp-2345} |
| RD_348780392412_000 | computation | Reference Data From Materials Project: {formula:SmAu,spaceGroup:Pm-3m,id:mp-11257} |
| RD_348805157192_000 | computation | Reference Data From Materials Project: {formula:ScInCu2,spaceGroup:Fm-3m,id:mp-21067} |
| RD_348807106458_000 | computation | Reference Data From Materials Project: {formula:Mg3(HO3)2,spaceGroup:C2/m,id:mp-37315} |
| RD_348808730609_000 | computation | Reference Data From Materials Project: {formula:NdReMoO8,spaceGroup:P2_1/c,id:mp-687204} |
| RD_348810918005_000 | computation | Reference Data From Materials Project: {formula:Rb2NaRhF6,spaceGroup:Fm-3m,id:mp-14038} |
| RD_348832221863_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_538728071627_000 and ClusterEnergyAndForces_3atom_Si__TE_538728071627_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_348833114379_000 | computation | Reference Data From Materials Project: {formula:SrTl,spaceGroup:Pm-3m,id:mp-2434} |
| RD_348847698937_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Imma,id:mp-773468} |
| RD_348873666910_000 | computation | Reference Data From Materials Project: {formula:Ho3CuSnS7,spaceGroup:P6_3,id:mp-554553} |
| RD_348886660655_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:P3_121,id:mp-36738} |
| RD_348888277108_000 | computation | Reference Data From Materials Project: {formula:VNCl4,spaceGroup:P-1,id:mp-27868} |
| RD_348890848463_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2P5O18,spaceGroup:P1,id:mp-26586} |
| RD_348898841336_000 | computation | Reference Data From Materials Project: {formula:Dy(IO3)3,spaceGroup:P2_1/c,id:mp-559476} |
| RD_348901769127_000 | computation | Reference Data From Materials Project: {formula:NiH12C4(N2O3)2,spaceGroup:P-3m1,id:mp-600351} |
| RD_348902536390_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P2_1/c,id:mp-542461} |
| RD_348911330727_000 | computation | Reference Data From Materials Project: {formula:HoGaNi,spaceGroup:Pmnb,id:mp-11442} |
| RD_348913076017_000 | computation | Reference Data From Materials Project: {formula:Na(CuO)2,spaceGroup:Pmnb,id:mp-505090} |
| RD_348928384510_000 | computation | Reference Data From Materials Project: {formula:Na3Al3Si3AgBrO12,spaceGroup:Cc,id:mp-43068} |
| RD_348931365227_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-762639} |
| RD_348932083064_000 | computation | Reference Data From Materials Project: {formula:NaH3CN4O,spaceGroup:Pmcm,id:mp-690653} |
| RD_348932199745_000 | computation | Reference Data From Materials Project: {formula:ScZn2Pt,spaceGroup:Fm-3m,id:mp-862704} |
| RD_348934450502_000 | computation | Reference Data From Materials Project: {formula:Rb2NaErF6,spaceGroup:Fm-3m,id:mp-13815} |
| RD_348946558400_000 | computation | Reference Data From Materials Project: {formula:NaZnAs,spaceGroup:F-43m,id:mp-34240} |
| RD_348949426892_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P-42_1c,id:mp-768440} |
| RD_348952541621_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2C4SO16,spaceGroup:Fd3,id:mp-769413} |
| RD_348970739881_000 | computation | Reference Data From Materials Project: {formula:K10Th3(P5S18)2,spaceGroup:C2/c,id:mp-680237} |
| RD_349008816534_000 | computation | Reference Data From Materials Project: {formula:GaAgS2,spaceGroup:I-42d,id:mp-5342} |
| RD_349023339980_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:Pm,id:mp-684639} |
| RD_349049771244_000 | computation | Reference Data From Materials Project: {formula:Y2(WO4)3,spaceGroup:Pbna,id:mp-19559} |
| RD_349054542404_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_3,id:mp-649722} |
| RD_349099660920_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_349779986007_000 and ClusterEnergyAndForces_3atom_Si__TE_349779986007_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_349107071815_000 | computation | Reference Data From Materials Project: {formula:Na2US3,spaceGroup:C2/m,id:mp-15886} |
| RD_349141388828_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_115942849365_000 and ClusterEnergyAndForces_3atom_Si__TE_115942849365_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_349156325441_000 | computation | Reference Data From Materials Project: {formula:TlBi2,spaceGroup:P6/mmm,id:mp-30469} |
| RD_349175762379_000 | computation | Reference Data From Materials Project: {formula:Ca3BN3,spaceGroup:P4/mmm,id:mp-30315} |
| RD_349186178519_000 | computation | Reference Data From Materials Project: {formula:Ca2Nb2O7,spaceGroup:Fd-3m,id:mp-4155} |
| RD_349189016558_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Pm-3m,id:mp-2311} |
| RD_349210355053_000 | computation | Reference Data From Materials Project: {formula:ScZnRh2,spaceGroup:Fm-3m,id:mp-867769} |
| RD_349214732855_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:Fm-3m,id:mp-237} |
| RD_349216291352_000 | computation | Reference Data From Materials Project: {formula:LuInAg2,spaceGroup:Fm-3m,id:mp-865848} |
| RD_349222419955_000 | computation | Reference Data From Materials Project: {formula:Ca2H2S2O9,spaceGroup:C2,id:mp-696075} |
| RD_349243357341_000 | computation | Reference Data From Materials Project: {formula:V2FeS4,spaceGroup:C2/m,id:mp-561419} |
| RD_349247386137_000 | computation | Reference Data From Materials Project: {formula:Tl9BiTe6,spaceGroup:I4/m,id:mp-34361} |
| RD_349262431020_000 | computation | Reference Data From Materials Project: {formula:YbNaTiNbO6F,spaceGroup:P4_122,id:mp-684861} |
| RD_349277440753_000 | computation | Reference Data From Materials Project: {formula:Th2Zn,spaceGroup:I4/mcm,id:mp-2387} |
| RD_349290245223_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_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_349298558176_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:Pa3,id:mp-18293} |
| RD_349350657136_000 | computation | Reference Data From Materials Project: {formula:Zn4SiTePbO10,spaceGroup:Pnam,id:mp-558938} |
| RD_349351408610_000 | computation | BrCs 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_349363099327_000 | computation | Reference Data From Materials Project: {formula:Li2VSiCO7,spaceGroup:P2_1/m,id:mp-773697} |
| RD_349374222207_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-758944} |
| RD_349388285062_000 | computation | Reference Data From Materials Project: {formula:Na5LiV6O18,spaceGroup:P1,id:mp-776848} |
| RD_349405287795_000 | computation | Reference Data From Materials Project: {formula:PmH,spaceGroup:P6_3mc,id:mp-863656} |
| RD_349412671474_000 | computation | Reference Data From Materials Project: {formula:Li2Si12(NiO6)5,spaceGroup:P-62c,id:mp-773694} |
| RD_349419271278_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:P6_3/mmc,id:mp-143} |
| RD_349426780961_000 | computation | Reference Data From Materials Project: {formula:Sn3(HO2)2,spaceGroup:Cc,id:mp-625789} |
| RD_349431539315_000 | computation | Reference Data From Materials Project: {formula:Ce20Mg19Zn81,spaceGroup:F-43m,id:mp-569703} |
| RD_349433365094_000 | computation | Reference Data From Materials Project: {formula:UTa2S6Cl6O,spaceGroup:P-1,id:mp-866812} |
| RD_349433792668_000 | computation | Reference Data From Materials Project: {formula:Na4CdP2,spaceGroup:R-3m,id:mp-8752} |
| RD_349439329365_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764656} |
| RD_349443019369_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P2_1/m,id:mp-777720} |
| RD_349444429782_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pnma,id:mp-753826} |
| RD_349496902978_000 | computation | C in AFLOW crystal prototype A_hP2_191_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_349505665414_000 | computation | Reference Data From Materials Project: {formula:Y3ReO8,spaceGroup:P2_1/c,id:mp-13627} |
| RD_349524928499_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_349529988297_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_349531552813_000 | computation | Reference Data From Materials Project: {formula:GeBi4Te7,spaceGroup:P-3m1,id:mp-29644} |
| RD_349536574974_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_349557902964_000 | computation | Reference Data From Materials Project: {formula:Ti2RePd,spaceGroup:Fm-3m,id:mp-865538} |
| RD_349563968844_000 | computation | Reference Data From Materials Project: {formula:ScSiRh,spaceGroup:Pmnb,id:mp-20492} |
| RD_349569108463_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-567435} |
| RD_349585997396_000 | computation | Reference Data From Materials Project: {formula:AlZnH16N(OF)6,spaceGroup:P2_1/c,id:mp-773079} |
| RD_349591118293_000 | computation | Ce in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_349613697398_000 | computation | Reference Data From Materials Project: {formula:Ba4Ga2O7,spaceGroup:P2_1/c,id:mp-30198} |
| RD_349615339883_000 | computation | Reference Data From Materials Project: {formula:SmOs2,spaceGroup:P6_3/mmc,id:mp-570007} |
| RD_349630281954_000 | computation | Reference Data From Materials Project: {formula:NaH4ClO2,spaceGroup:P2_1/c,id:mp-504600} |
| RD_349648134945_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_831850194293_000 and ClusterEnergyAndForces_3atom_Si__TE_831850194293_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_349654163678_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1/c,id:mp-764845} |
| RD_349671991776_000 | computation | Reference Data From Materials Project: {formula:La6Mg22Al,spaceGroup:Fm-3m,id:mp-640898} |
| RD_349672182374_000 | computation | Reference Data From Materials Project: {formula:TiN,spaceGroup:Fm-3m,id:mp-492} |
| RD_349679515900_000 | computation | Reference Data From Materials Project: {formula:Sm2CdS4,spaceGroup:I-42d,id:mp-35281} |
| RD_349690155559_000 | computation | Reference Data From Materials Project: {formula:Yb2InCu2,spaceGroup:P4/mbm,id:mp-21500} |
| RD_349696739888_000 | computation | Reference Data From Materials Project: {formula:U2CrN3,spaceGroup:Immm,id:mp-10247} |
| RD_349705321808_000 | computation | Reference Data From Materials Project: {formula:YP5O14,spaceGroup:Pnam,id:mp-13563} |
| RD_349705987507_000 | computation | Reference Data From Materials Project: {formula:Pr5(CoB3)2,spaceGroup:R-3m,id:mp-7735} |
| RD_349715456701_000 | computation | Reference Data From Materials Project: {formula:Eu2(Ga3Ir)3,spaceGroup:Cmcm,id:mp-542930} |
| RD_349725412859_000 | computation | Reference Data From Materials Project: {formula:AlTlI4,spaceGroup:P2_1/c,id:mp-607829} |
| RD_349729117746_000 | computation | Reference Data From Materials Project: {formula:Na2TiFe5(Si3O10)2,spaceGroup:P-1,id:mp-566861} |
| RD_349729544644_000 | computation | Reference Data From Materials Project: {formula:Zn(NiO2)2,spaceGroup:Fd-3m,id:mp-770112} |
| RD_349736824990_000 | computation | Reference Data From Materials Project: {formula:As3(HO2)5,spaceGroup:P-1,id:mp-27404} |
| RD_349775395550_000 | computation | Reference Data From Materials Project: {formula:BaBe2Te,spaceGroup:Fm-3m,id:mp-631532} |
| RD_349811630830_000 | computation | Reference Data From Materials Project: {formula:ThP7,spaceGroup:P2_12_12_1,id:mp-28410} |
| RD_349816314050_000 | computation | Reference Data From Materials Project: {formula:Li2CuSb,spaceGroup:F-43m,id:mp-15988} |
| RD_349822415616_000 | computation | FePd 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_349824133323_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P2_1/m,id:mp-753673} |
| RD_349829726632_000 | computation | Reference Data From Materials Project: {formula:ErAgSn,spaceGroup:P-62m,id:mp-13265} |
| RD_349850273376_000 | computation | Reference Data From Materials Project: {formula:LuMnO3,spaceGroup:P6_3cm,id:mp-18808} |
| RD_349860107830_000 | computation | Reference Data From Materials Project: {formula:Zr2(V2Sb3)3,spaceGroup:P4/nmm,id:mp-29785} |
| RD_349869652895_000 | computation | Reference Data From Materials Project: {formula:LiMnV(PO4)3,spaceGroup:P1,id:mp-770132} |
| RD_349876453341_000 | computation | Reference Data From Materials Project: {formula:LaB5O9,spaceGroup:P2_1/c,id:mp-30926} |
| RD_349886130224_000 | computation | Reference Data From Materials Project: {formula:NaVCdO4,spaceGroup:Ccmm,id:mp-565425} |
| RD_349911081843_000 | computation | Reference Data From Materials Project: {formula:BaPbF6,spaceGroup:R-3m,id:mp-19799} |
| RD_349937189651_000 | computation | Reference Data From Materials Project: {formula:Li2SmIn,spaceGroup:Fm-3m,id:mp-865882} |
| RD_349942625865_000 | computation | Reference Data From Materials Project: {formula:Pa3P4,spaceGroup:I-43d,id:mp-567978} |
| RD_349946093458_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:P6_3/mmc,id:mp-10257} |
| RD_349955535940_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P2/m,id:mp-566801} |
| RD_349998871370_000 | computation | Reference Data From Materials Project: {formula:NaLaP2O7,spaceGroup:Pmnb,id:mp-560939} |
| RD_350060174930_000 | computation | Reference Data From Materials Project: {formula:MnFeO3,spaceGroup:Ibca,id:mp-691168} |
| RD_350069712760_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb,spaceGroup:Fm-3m,id:mp-33018} |
| RD_350095858806_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P1,id:mp-691154} |
| RD_350107076971_000 | computation | Reference Data From Materials Project: {formula:CsZr6BI14,spaceGroup:Cmce,id:mp-571410} |
| RD_350134070181_000 | computation | Reference Data From Materials Project: {formula:BiSBr,spaceGroup:Pmnb,id:mp-23324} |
| RD_350153797814_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:P2_1/c,id:mp-27093} |
| RD_350166061846_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_350202006462_000 | computation | Reference Data From Materials Project: {formula:Cd(BO2)2,spaceGroup:P6_3,id:mp-13335} |
| RD_350204618827_000 | computation | Reference Data From Materials Project: {formula:HfGePt,spaceGroup:F-43m,id:mp-961676} |
| RD_350207660053_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-761913} |
| RD_350225321841_000 | computation | Reference Data From Materials Project: {formula:Mn2H8S3(NO6)2,spaceGroup:P2_13,id:mp-762853} |
| RD_350229091296_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P2_1,id:mp-762786} |
| RD_350261795130_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:C2/m,id:mp-767578} |
| RD_350267280894_000 | computation | Reference Data From Materials Project: {formula:DyAlAg2,spaceGroup:Fm-3m,id:mp-862263} |
| RD_350283352644_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3m,id:mp-11260} |
| RD_350300777778_000 | computation | Reference Data From Materials Project: {formula:PCN2Cl3,spaceGroup:P2_1/c,id:mp-679969} |
| RD_350310624948_000 | computation | Reference Data From Materials Project: {formula:ErNbOs2,spaceGroup:Fm-3m,id:mp-866026} |
| RD_350339325335_000 | computation | FeP in AFLOW crystal prototype A2B_hP9_189_fg_ad (Revised Fe2P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_350345330549_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni,spaceGroup:I4/mcm,id:mp-328} |
| RD_350378549081_000 | computation | Reference Data From Materials Project: {formula:Li2CrCoO4,spaceGroup:P2/m,id:mp-765784} |
| RD_350387242724_000 | computation | Reference Data From Materials Project: {formula:Gd3CuSnS7,spaceGroup:P6_3,id:mp-556782} |
| RD_350390179910_000 | computation | Reference Data From Materials Project: {formula:Ag7Te4,spaceGroup:P6/mmm,id:mp-28228} |
| RD_350398786180_000 | computation | Reference Data From Materials Project: {formula:Rb2CrF5,spaceGroup:Pmnb,id:mp-561344} |
| RD_350417833361_000 | computation | Reference Data From Materials Project: {formula:CsHo3Te5,spaceGroup:Pmcn,id:mp-18505} |
| RD_350423843223_000 | computation | Reference Data From Materials Project: {formula:Li2V3P4H4O19,spaceGroup:Pc,id:mp-850740} |
| RD_350428331450_000 | computation | Reference Data From Materials Project: {formula:Li10Si2PbO10,spaceGroup:C2/m,id:mp-553950} |
| RD_350444642111_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5CuO12,spaceGroup:C2/m,id:mp-868564} |
| RD_350452010376_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P1,id:mp-770058} |
| RD_350468060475_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C222_1,id:mp-765093} |
| RD_350468796718_000 | computation | Reference Data From Materials Project: {formula:SrTl,spaceGroup:Pm-3m,id:mp-2434} |
| RD_350469318620_000 | computation | Reference Data From Materials Project: {formula:GdVO4,spaceGroup:I4_1/amd,id:mp-25140} |
| RD_350472827139_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_891613298510_000 and ClusterEnergyAndForces_3atom_Si__TE_891613298510_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_350484068337_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_350509565838_000 | computation | Reference Data From Materials Project: {formula:EuCd11,spaceGroup:I4_1/amd,id:mp-583684} |
| RD_350570079760_000 | computation | Reference Data From Materials Project: {formula:CaZn2,spaceGroup:P6_3/mmc,id:mp-13364} |
| RD_350571171370_000 | computation | Reference Data From Materials Project: {formula:Sr2LaGaCu2O7,spaceGroup:I2cm,id:mp-541332} |
| RD_350576557767_000 | computation | Reference Data From Materials Project: {formula:RbFe3O5,spaceGroup:Pmn2_1,id:mp-770388} |
| RD_350583896186_000 | computation | Reference Data From Materials Project: {formula:Cu3P4S4I3,spaceGroup:P6_3cm,id:mp-565597} |
| RD_350590719977_000 | computation | Reference Data From Materials Project: {formula:Li2Sb(PO3)5,spaceGroup:P2_1/m,id:mp-684477} |
| RD_350605557889_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-540350} |
| RD_350611685923_000 | computation | Reference Data From Materials Project: {formula:Na6Cu9(PO4)8,spaceGroup:P-1,id:mp-560368} |
| RD_350651280964_000 | computation | Reference Data From Materials Project: {formula:EuSnO3,spaceGroup:Pm-3m,id:mp-862606} |
| RD_350655332769_000 | computation | Reference Data From Materials Project: {formula:PrOF,spaceGroup:F-43m,id:mp-36033} |
| RD_350663837690_000 | computation | Reference Data From Materials Project: {formula:K2Mn(SnSe3)2,spaceGroup:P4/ncc,id:mp-669410} |
| RD_350673695854_000 | computation | Reference Data From Materials Project: {formula:Rb2FeI4,spaceGroup:P2_1,id:mp-568928} |
| RD_350685106630_000 | computation | Reference Data From Materials Project: {formula:SrFe3P4HO16,spaceGroup:P2_1/c,id:mp-746739} |
| RD_350704245570_000 | computation | Reference Data From Materials Project: {formula:EuNaTiNbO6F,spaceGroup:P4_322,id:mp-43048} |
| RD_350723964145_000 | computation | Reference Data From Materials Project: {formula:Nb5Si3,spaceGroup:I4/mcm,id:mp-13686} |
| RD_350739017458_000 | computation | Reference Data From Materials Project: {formula:DyP5O14,spaceGroup:Pnma,id:mp-779893} |
| RD_350782627560_000 | computation | Reference Data From Materials Project: {formula:BaCSNCl,spaceGroup:P2_1/m,id:mp-556856} |
| RD_350825114307_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:C2/c,id:mp-31581} |
| RD_350838289166_000 | computation | Reference Data From Materials Project: {formula:LiHF2,spaceGroup:R-3m,id:mp-24199} |
| RD_350839387405_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_350840263247_000 | computation | Reference Data From Materials Project: {formula:Ce(SiRu)2,spaceGroup:I4/mmm,id:mp-3566} |
| RD_350841288339_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:P3_1,id:mp-5073} |
| RD_350841581191_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571646} |
| RD_350873710819_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:P1,id:mp-767263} |
| RD_350886000877_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_350930466690_000 | computation | Reference Data From Materials Project: {formula:GdCdHg2,spaceGroup:Fm-3m,id:mp-865745} |
| RD_350948838855_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_350952196188_000 | computation | Reference Data From Materials Project: {formula:Li3Fe9O5F11,spaceGroup:P1,id:mp-850170} |
| RD_350954462061_000 | computation | Reference Data From Materials Project: {formula:Na8SnSb4,spaceGroup:Fd-3m,id:mp-3138} |
| RD_350979248926_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:F-43m,id:mp-13034} |
| RD_350989762116_000 | computation | Reference Data From Materials Project: {formula:NdSb,spaceGroup:Fm-3m,id:mp-1586} |
| RD_350995195662_000 | computation | Reference Data From Materials Project: {formula:Ta3Ge,spaceGroup:P4_2/n,id:mp-639805} |
| RD_350999382676_000 | computation | Reference Data From Materials Project: {formula:Al13Os4,spaceGroup:C2/m,id:mp-567929} |
| RD_351022986919_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-770255} |
| RD_351033844794_000 | computation | Reference Data From Materials Project: {formula:Na3NdV2O8,spaceGroup:Cc,id:mp-706588} |
| RD_351036156999_000 | computation | Reference Data From Materials Project: {formula:TePHO5,spaceGroup:P-1,id:mp-756804} |
| RD_351054513866_000 | computation | Reference Data From Materials Project: {formula:EuCl3,spaceGroup:P6_3/m,id:mp-569895} |
| RD_351067679680_000 | computation | Reference Data From Materials Project: {formula:LiNdGe,spaceGroup:P-62m,id:mp-15821} |
| RD_351082859440_000 | computation | Reference Data From Materials Project: {formula:Nb3Cl8,spaceGroup:P-3m1,id:mp-29950} |
| RD_351089928512_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_351099821435_000 | computation | Reference Data From Materials Project: {formula:KZnP2O7,spaceGroup:Pmc2_1,id:mp-773901} |
| RD_351108113385_000 | computation | Reference Data From Materials Project: {formula:Na2CuH4(C2O5)2,spaceGroup:P-1,id:mp-722243} |
| RD_351112409188_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2O5,spaceGroup:P-1,id:mp-764271} |
| RD_351127937495_000 | computation | Rh 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_351137597988_000 | computation | Reference Data From Materials Project: {formula:YH2C4O9,spaceGroup:P4_2/n,id:mp-698287} |
| RD_351149666052_000 | computation | Reference Data From Materials Project: {formula:Dy(HO)3,spaceGroup:P6_3/m,id:mp-24074} |
| RD_351155865216_000 | computation | Reference Data From Materials Project: {formula:Ca3SnO,spaceGroup:Pm-3m,id:mp-29241} |
| RD_351174120709_000 | computation | Reference Data From Materials Project: {formula:Li7Mn11O24,spaceGroup:C2,id:mp-690435} |
| RD_351188492838_000 | computation | Reference Data From Materials Project: {formula:Gd3BWO9,spaceGroup:P6_3,id:mp-565583} |
| RD_351203713315_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:Pc,id:mp-774171} |
| RD_351235572124_000 | computation | Reference Data From Materials Project: {formula:Fe3RhN,spaceGroup:Pm-3m,id:mp-580234} |
| RD_351244312354_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_351245407888_000 | computation | Reference Data From Materials Project: {formula:SiH17C11N,spaceGroup:P-1,id:mp-571097} |
| RD_351254044121_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:R-3m,id:mp-11698} |
| RD_351267666445_000 | computation | Reference Data From Materials Project: {formula:Ba4Ca4Tl3Cu6O19,spaceGroup:I4/mmm,id:mp-542197} |
| RD_351272743081_000 | computation | Reference Data From Materials Project: {formula:Na6MnCl8,spaceGroup:Fm-3m,id:mp-27125} |
| RD_351274508293_000 | computation | Reference Data From Materials Project: {formula:LaFe9Si4,spaceGroup:I4/mcm,id:mp-662529} |
| RD_351276203723_000 | computation | Reference Data From Materials Project: {formula:Ca4Al2H22CO20,spaceGroup:P1,id:mp-707897} |
| RD_351310560136_000 | computation | Reference Data From Materials Project: {formula:Sr4Li(BN2)3,spaceGroup:Im-3m,id:mp-9723} |
| RD_351332451327_000 | computation | Reference Data From Materials Project: {formula:Zr2InNi2,spaceGroup:P4_2/mnm,id:mp-632502} |
| RD_351332814233_000 | computation | Reference Data From Materials Project: {formula:Na4Ti7O16,spaceGroup:P2/m,id:mp-760863} |
| RD_351336016055_000 | computation | Reference Data From Materials Project: {formula:Y2MgSe4,spaceGroup:Fd-3m,id:mp-15803} |
| RD_351340381030_000 | computation | Reference Data From Materials Project: {formula:Cr2CuSe4,spaceGroup:Fd-3m,id:mp-3880} |
| RD_351369626426_000 | computation | Reference Data From Materials Project: {formula:Sn3H4(NO5)2,spaceGroup:P2_1/c,id:mp-705520} |
| RD_351371475187_000 | computation | Reference Data From Materials Project: {formula:Na6Ti11O24,spaceGroup:Cm,id:mp-759774} |
| RD_351379415206_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-555791} |
| RD_351386495916_000 | computation | Reference Data From Materials Project: {formula:Ag3Te2Au,spaceGroup:I4_132,id:mp-5710} |
| RD_351404628251_000 | computation | Reference Data From Materials Project: {formula:Sc3Si3Ni2,spaceGroup:Cmcm,id:mp-11338} |
| RD_351405995035_000 | computation | Reference Data From Materials Project: {formula:RbP(HO2)2,spaceGroup:P2_1/c,id:mp-722348} |
| RD_351407381427_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt2N,spaceGroup:P4_132,id:mp-570666} |
| RD_351415192348_000 | computation | NO in AFLOW crystal prototype AB2_cI36_204_d_g (NO2 (Modern)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_351419485082_000 | computation | Reference Data From Materials Project: {formula:PtCl2,spaceGroup:P-1,id:mp-684670} |
| RD_351472489827_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:Imma,id:mp-762255} |
| RD_351484830243_000 | computation | Reference Data From Materials Project: {formula:Zr11VO24,spaceGroup:P1,id:mp-868530} |
| RD_351487429204_000 | computation | Reference Data From Materials Project: {formula:Tl2Te2O5,spaceGroup:P2_1/c,id:mp-29690} |
| RD_351513323452_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_351520170575_000 | computation | BeO in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_351540210848_000 | computation | Reference Data From Materials Project: {formula:MgH14SO11,spaceGroup:P2_12_12_1,id:mp-24396} |
| RD_351546444563_000 | computation | Reference Data From Materials Project: {formula:LuNiBi,spaceGroup:F-43m,id:mp-30457} |
| RD_351556117593_000 | computation | Reference Data From Materials Project: {formula:Zn2PHO5,spaceGroup:P-1,id:mp-722516} |
| RD_351590075038_000 | computation | Reference Data From Materials Project: {formula:NaGaH8(NF3)2,spaceGroup:Fm-3m,id:mp-865095} |
| RD_351609398615_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3P4(HO8)2,spaceGroup:P2_1/c,id:mp-780175} |
| RD_351614605222_000 | computation | Reference Data From Materials Project: {formula:Li3Nd3(WO6)2,spaceGroup:Ia-3d,id:mp-566555} |
| RD_351634347678_000 | computation | Reference Data From Materials Project: {formula:AuN5O14,spaceGroup:P2_1/c,id:mp-560745} |
| RD_351659500006_000 | computation | Reference Data From Materials Project: {formula:VBr3,spaceGroup:P6_3/mmc,id:mp-865473} |
| RD_351664649289_000 | computation | Reference Data From Materials Project: {formula:BPd2Br,spaceGroup:F-43m,id:mp-631580} |
| RD_351669928033_000 | computation | Reference Data From Materials Project: {formula:ZnSiH12(OF)6,spaceGroup:R-3,id:mp-40134} |
| RD_351694769288_000 | computation | AsGa 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_351695884356_000 | computation | Reference Data From Materials Project: {formula:In4(P2O7)3,spaceGroup:P2_1/c,id:mp-558065} |
| RD_351698401140_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/m,id:mp-25612} |
| RD_351698420097_000 | computation | Reference Data From Materials Project: {formula:MnCu2SnSe4,spaceGroup:I-42m,id:mp-22400} |
| RD_351717020329_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C222_1,id:mp-548403} |
| RD_351718422744_000 | computation | PtV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_351718657145_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:Pc,id:mp-764608} |
| RD_351731017022_000 | computation | Reference Data From Materials Project: {formula:TaCo3,spaceGroup:Pm-3m,id:mp-11358} |
| RD_351739380947_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-39123} |
| RD_351749010052_000 | computation | Reference Data From Materials Project: {formula:PmGaCu2,spaceGroup:Fm-3m,id:mp-862906} |
| RD_351784922790_000 | computation | Reference Data From Materials Project: {formula:Ho5Si3,spaceGroup:P6_3/mcm,id:mp-13236} |
| RD_351828944773_000 | computation | Reference Data From Materials Project: {formula:Fe2As,spaceGroup:P4/nmm,id:mp-20426} |
| RD_351850341447_000 | computation | Reference Data From Materials Project: {formula:YbTaO4,spaceGroup:C2/c,id:mp-555296} |
| RD_351862748406_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_8a6b6c_8a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_351871510627_000 | computation | Reference Data From Materials Project: {formula:Zr3Sc4O12,spaceGroup:P-1,id:mp-675469} |
| RD_351885399241_000 | computation | Reference Data From Materials Project: {formula:Tb(HO)3,spaceGroup:P6_3/m,id:mp-24121} |
| RD_351945017584_000 | computation | Reference Data From Materials Project: {formula:TbSr2ReO6,spaceGroup:Fm-3m,id:mp-13937} |
| RD_351988335680_000 | computation | Reference Data From Materials Project: {formula:V3CrO8,spaceGroup:Cm,id:mp-849352} |
| RD_352022528177_000 | computation | Reference Data From Materials Project: {formula:Sc2CoRu,spaceGroup:Fm-3m,id:mp-867761} |
| RD_352032643374_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-764012} |
| RD_352064413010_000 | computation | Reference Data From Materials Project: {formula:Mn2P2O7F2,spaceGroup:Pcan,id:mp-770557} |
| RD_352076354231_000 | computation | Reference Data From Materials Project: {formula:Sr2Bi,spaceGroup:I4/mmm,id:mp-29619} |
| RD_352081360611_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3FeO8,spaceGroup:P1,id:mp-763959} |
| RD_352101681804_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P-1,id:mp-540392} |
| RD_352105489563_000 | computation | Reference Data From Materials Project: {formula:GdRh3C,spaceGroup:Pm-3m,id:mp-20182} |
| RD_352112141767_000 | computation | AsGa 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_352117443287_000 | computation | Reference Data From Materials Project: {formula:Li7Mn10Cr6O32,spaceGroup:P1,id:mp-769505} |
| RD_352131955342_000 | computation | Reference Data From Materials Project: {formula:Ho2RuRh,spaceGroup:Fm-3m,id:mp-861965} |
| RD_352133033881_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Cmcm,id:mp-765913} |
| RD_352133035252_000 | computation | Reference Data From Materials Project: {formula:KHfNi,spaceGroup:F-43m,id:mp-631296} |
| RD_352134655573_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:P2_1/c,id:mp-762044} |
| RD_352143155306_000 | computation | Reference Data From Materials Project: {formula:ZrH2,spaceGroup:Fm-3m,id:mp-24155} |
| RD_352144909979_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779206} |
| RD_352151175931_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:R3m,id:mp-775190} |
| RD_352153367267_000 | computation | Reference Data From Materials Project: {formula:K2NaInSb2,spaceGroup:Ccme,id:mp-505767} |
| RD_352162530507_000 | computation | Reference Data From Materials Project: {formula:DyIn3,spaceGroup:Pm-3m,id:mp-20236} |
| RD_352162906855_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:P6_3/mmc,id:mp-570466} |
| RD_352163664490_000 | computation | Reference Data From Materials Project: {formula:KTl(CN)4,spaceGroup:I4_1/a,id:mp-12334} |
| RD_352188241672_000 | computation | Reference Data From Materials Project: {formula:TlNO3,spaceGroup:Pcmn,id:mp-662551} |
| RD_352194218824_000 | computation | Reference Data From Materials Project: {formula:Pr2Ta3(SeO4)2,spaceGroup:Pmnn,id:mp-6105} |
| RD_352196288273_000 | computation | Reference Data From Materials Project: {formula:Te2As2SI6(OF6)2,spaceGroup:P1,id:mp-706456} |
| RD_352215466874_000 | computation | Reference Data From Materials Project: {formula:Li4Cr(PO4)2,spaceGroup:P2_1/c,id:mp-31722} |
| RD_352231922662_000 | computation | Reference Data From Materials Project: {formula:Lu3TlC,spaceGroup:Pm-3m,id:mp-10607} |
| RD_352247556021_000 | computation | Reference Data From Materials Project: {formula:TmCd,spaceGroup:Pm-3m,id:mp-2502} |
| RD_352265024704_000 | computation | Reference Data From Materials Project: {formula:K2MoS4,spaceGroup:Pmnb,id:mp-17980} |
| RD_352303295123_000 | computation | Reference Data From Materials Project: {formula:Yb(PrS2)2,spaceGroup:I-42d,id:mp-675668} |
| RD_352330552709_000 | computation | Reference Data From Materials Project: {formula:La3Se4,spaceGroup:I-43d,id:mp-491} |
| RD_352340150924_000 | computation | Reference Data From Materials Project: {formula:CaMn6SiO12,spaceGroup:I4_1/acd,id:mp-565446} |
| RD_352352058041_000 | computation | Reference Data From Materials Project: {formula:CsSb3F16,spaceGroup:Pc2_1b,id:mp-683925} |
| RD_352357538157_000 | computation | Reference Data From Materials Project: {formula:Nd3NbO7,spaceGroup:Cmcm,id:mp-3727} |
| RD_352363018236_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Fd-3m,id:mp-566285} |
| RD_352369815278_000 | computation | Reference Data From Materials Project: {formula:Li5CrS4,spaceGroup:Immm,id:mp-752529} |
| RD_352374776606_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:P-3m1,id:mp-510456} |
| RD_352383276635_000 | computation | Reference Data From Materials Project: {formula:Rb3(Cu4Se3)2,spaceGroup:C2/m,id:mp-616220} |
| RD_352388708288_000 | computation | Reference Data From Materials Project: {formula:Pr(AlSi)2,spaceGroup:P-3m1,id:mp-12856} |
| RD_352392141679_000 | computation | Reference Data From Materials Project: {formula:Sn(Mo2O3)2,spaceGroup:P4/mbm,id:mp-542147} |
| RD_352392249504_000 | computation | Reference Data From Materials Project: {formula:EuRb2Ga(SiO3)4,spaceGroup:P-1,id:mp-684467} |
| RD_352408755954_000 | computation | Reference Data From Materials Project: {formula:Cd2Cu(PO4)2,spaceGroup:P-1,id:mp-13361} |
| RD_352429453026_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_352430010826_000 | computation | Reference Data From Materials Project: {formula:Sc(ReO3)2,spaceGroup:P2_1/c,id:mp-558610} |
| RD_352434423245_000 | computation | Reference Data From Materials Project: {formula:ZrCdPd2,spaceGroup:Fm-3m,id:mp-864607} |
| RD_352436266931_000 | computation | Reference Data From Materials Project: {formula:NdCuSO,spaceGroup:P4/nmm,id:mp-542314} |
| RD_352438746544_000 | computation | Reference Data From Materials Project: {formula:Tm2Te5O13,spaceGroup:P-1,id:mp-555236} |
| RD_352450191641_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_352470610091_000 | computation | Reference Data From Materials Project: {formula:Co2Mo3O8,spaceGroup:P6_3mc,id:mp-19612} |
| RD_352474479452_000 | computation | Reference Data From Materials Project: {formula:Li2CdPd,spaceGroup:Fm-3m,id:mp-865582} |
| RD_352481613569_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2/m,id:mp-780749} |
| RD_352489878718_000 | computation | Reference Data From Materials Project: {formula:ErZn,spaceGroup:Pm-3m,id:mp-1660} |
| RD_352498641378_000 | computation | Reference Data From Materials Project: {formula:Zr3PO2,spaceGroup:P-3m1,id:mp-15801} |
| RD_352516113931_000 | computation | H in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_352549208161_000 | computation | PdV 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_352556726948_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-561413} |
| RD_352557721565_000 | computation | Reference Data From Materials Project: {formula:FeCo3O8,spaceGroup:P6_3mc,id:mp-761579} |
| RD_352601198521_000 | computation | Reference Data From Materials Project: {formula:TlFeBr3,spaceGroup:P6_3cm,id:mp-568553} |
| RD_352609135710_000 | computation | Reference Data From Materials Project: {formula:LaSe2,spaceGroup:P2_1/c,id:mp-28223} |
| RD_352614216457_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P6_3/mcm,id:mp-18074} |
| RD_352677052775_000 | computation | Reference Data From Materials Project: {formula:Mn27Nb13O60,spaceGroup:P1,id:mp-706836} |
| RD_352707385361_000 | computation | Reference Data From Materials Project: {formula:AcCl3,spaceGroup:P6_3/m,id:mp-27971} |
| RD_352722067333_000 | computation | Reference Data From Materials Project: {formula:MnH9CNCl3O2,spaceGroup:P2_1/c,id:mp-743948} |
| RD_352726238247_000 | computation | Reference Data From Materials Project: {formula:Ce2Zr2O7,spaceGroup:Fd-3m,id:mp-560329} |
| RD_352734017733_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:Im-3m,id:mp-632250} |
| RD_352734104169_000 | computation | Reference Data From Materials Project: {formula:CS2(NCl)3,spaceGroup:P-1,id:mp-560879} |
| RD_352741640228_000 | computation | Reference Data From Materials Project: {formula:PdPbO2,spaceGroup:Ibmm,id:mp-22367} |
| RD_352752534986_000 | computation | Reference Data From Materials Project: {formula:Cs2Li3GaO4,spaceGroup:Ibam,id:mp-555140} |
| RD_352783632043_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_352789141104_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R3c,id:mp-767248} |
| RD_352801699144_000 | computation | Reference Data From Materials Project: {formula:BaAs2,spaceGroup:Pc,id:mp-31243} |
| RD_352819262546_000 | computation | Reference Data From Materials Project: {formula:YbAcHg2,spaceGroup:Fm-3m,id:mp-866203} |
| RD_352856515224_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn3,spaceGroup:P6_3/mcm,id:mp-510522} |
| RD_352863034586_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH4,spaceGroup:Pnam,id:mp-644244} |
| RD_352863747621_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P1,id:mp-626570} |
| RD_352904390967_000 | computation | Reference Data From Materials Project: {formula:CuC2S2(OF)6,spaceGroup:P-1,id:mp-555656} |
| RD_352909339141_000 | computation | Reference Data From Materials Project: {formula:ZnHg2H14C4N6O13,spaceGroup:C2/c,id:mp-540575} |
| RD_352932465464_000 | computation | Reference Data From Materials Project: {formula:UAlRh,spaceGroup:P-62m,id:mp-5015} |
| RD_352960757132_000 | computation | Reference Data From Materials Project: {formula:KSn4(PO4)3,spaceGroup:R3c,id:mp-6755} |
| RD_352963754709_000 | computation | OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_352975621371_000 | computation | Reference Data From Materials Project: {formula:Nb24I35Br9,spaceGroup:P1,id:mp-686026} |
| RD_352979880102_000 | computation | Reference Data From Materials Project: {formula:Li7Fe(O2F)2,spaceGroup:P1,id:mp-853205} |
| RD_352981965252_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:Ccc2,id:mp-762000} |
| RD_352994242224_000 | computation | Reference Data From Materials Project: {formula:SnP7Au3,spaceGroup:P2_1/m,id:mp-3245} |
| RD_352997534598_000 | computation | Reference Data From Materials Project: {formula:Nb2NiO6,spaceGroup:Pnab,id:mp-608621} |
| RD_353005907378_000 | computation | Reference Data From Materials Project: {formula:YCdAu2,spaceGroup:Fm-3m,id:mp-865522} |
| RD_353027409973_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P4_2/mnm,id:mp-752397} |
| RD_353027990467_000 | computation | Reference Data From Materials Project: {formula:GdTl3,spaceGroup:Pm-3m,id:mp-20503} |
| RD_353052662172_000 | computation | Reference Data From Materials Project: {formula:Ba5P3BrO12,spaceGroup:P6_3/m,id:mp-561125} |
| RD_353067528363_000 | computation | Reference Data From Materials Project: {formula:ZnH8(CO2)4,spaceGroup:C2/c,id:mp-698274} |
| RD_353072431160_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_353086186976_000 | computation | Reference Data From Materials Project: {formula:CaLaMg2,spaceGroup:Fm-3m,id:mp-861643} |
| RD_353096610782_000 | computation | Reference Data From Materials Project: {formula:Pu3Ga,spaceGroup:Pm-3m,id:mp-20486} |
| RD_353104156030_000 | computation | Reference Data From Materials Project: {formula:K2PHO4,spaceGroup:Pna2_1,id:mp-733468} |
| RD_353132546762_000 | computation | Reference Data From Materials Project: {formula:PrAs,spaceGroup:Fm-3m,id:mp-10622} |
| RD_353149197065_000 | computation | Reference Data From Materials Project: {formula:ScB2,spaceGroup:P6/mmm,id:mp-2252} |
| RD_353156732742_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:P2_12_12_1,id:mp-705333} |
| RD_353162254940_000 | computation | Reference Data From Materials Project: {formula:NdPS4,spaceGroup:I4_1/acd,id:mp-3694} |
| RD_353166817115_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_353169277577_000 | computation | Reference Data From Materials Project: {formula:Sb2TeF14,spaceGroup:P2_1/c,id:mp-27473} |
| RD_353186972810_000 | computation | Reference Data From Materials Project: {formula:FeI2,spaceGroup:P-3m1,id:mp-571122} |
| RD_353193807349_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_353194303535_000 | computation | Reference Data From Materials Project: {formula:NdCo5,spaceGroup:P6/mmm,id:mp-569} |
| RD_353196099918_000 | computation | Reference Data From Materials Project: {formula:CsAuSe3,spaceGroup:C2/c,id:mp-567913} |
| RD_353208883981_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_353220955478_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:C2/c,id:mp-31606} |
| RD_353236610850_000 | computation | Reference Data From Materials Project: {formula:ErB2Ru3,spaceGroup:P6/mmm,id:mp-3093} |
| RD_353255594474_000 | computation | Reference Data From Materials Project: {formula:RePCl8O,spaceGroup:Pmcn,id:mp-554317} |
| RD_353282527486_000 | computation | Reference Data From Materials Project: {formula:K2Mo2H8O15,spaceGroup:P-1,id:mp-567025} |
| RD_353285566668_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_353294547975_000 | computation | InP 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_353305095613_000 | computation | Reference Data From Materials Project: {formula:CuTeBr,spaceGroup:Fddd,id:mp-568778} |
| RD_353319957048_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:P2_1,id:mp-765019} |
| RD_353323957266_000 | computation | Reference Data From Materials Project: {formula:K4V2O7,spaceGroup:C2/m,id:mp-565574} |
| RD_353325246506_000 | computation | Reference Data From Materials Project: {formula:Fe4N,spaceGroup:Pm-3m,id:mp-535} |
| RD_353344382759_000 | computation | Reference Data From Materials Project: {formula:KTi3Si2P6O25,spaceGroup:P-31c,id:mp-541317} |
| RD_353365312779_000 | computation | Reference Data From Materials Project: {formula:PuPd3,spaceGroup:Pm-3m,id:mp-21085} |
| RD_353366194735_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_353373478091_000 | computation | Reference Data From Materials Project: {formula:K2Sn(GeO3)3,spaceGroup:P-3c1,id:mp-624486} |
| RD_353376186421_000 | computation | Reference Data From Materials Project: {formula:YIr,spaceGroup:Pm-3m,id:mp-30746} |
| RD_353378273588_000 | computation | Reference Data From Materials Project: {formula:Na2CuH4(SO5)2,spaceGroup:P2_1/c,id:mp-721317} |
| RD_353380417687_000 | computation | Reference Data From Materials Project: {formula:BaMnCO3F2,spaceGroup:P6_3/m,id:mp-19054} |
| RD_353415060050_000 | computation | Reference Data From Materials Project: {formula:SmMg2Ag,spaceGroup:Fm-3m,id:mp-11235} |
| RD_353417783795_000 | computation | Reference Data From Materials Project: {formula:Ba10P6SO24,spaceGroup:P-3,id:mp-16990} |
| RD_353418093791_000 | computation | Reference Data From Materials Project: {formula:Tl2Sn(AsS3)2,spaceGroup:P-3,id:mp-6023} |
| RD_353446266092_000 | computation | Reference Data From Materials Project: {formula:Hf(FeSi)2,spaceGroup:Pmab,id:mp-504741} |
| RD_353449800707_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Cmcm,id:mp-755245} |
| RD_353461428777_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:R-3,id:mp-755463} |
| RD_353464287916_000 | computation | Reference Data From Materials Project: {formula:Tm2MgOs,spaceGroup:Fm-3m,id:mp-865361} |
| RD_353466272015_000 | computation | Reference Data From Materials Project: {formula:ErIn,spaceGroup:Pm-3m,id:mp-11370} |
| RD_353467572482_000 | computation | Reference Data From Materials Project: {formula:DySnRu2,spaceGroup:Fm-3m,id:mp-865358} |
| RD_353468213010_000 | computation | Reference Data From Materials Project: {formula:Mn(GaSe2)2,spaceGroup:I-4,id:mp-20261} |
| RD_353541786760_000 | computation | Reference Data From Materials Project: {formula:CsReCl4,spaceGroup:C2cm,id:mp-567702} |
| RD_353543872426_000 | computation | Reference Data From Materials Project: {formula:SmDyMg2,spaceGroup:Fm-3m,id:mp-867159} |
| RD_353546421037_000 | computation | Reference Data From Materials Project: {formula:Ti3Ag,spaceGroup:Pm-3m,id:mp-621131} |
| RD_353546458386_000 | computation | Reference Data From Materials Project: {formula:RbLi7(SiO4)2,spaceGroup:C2/m,id:mp-554752} |
| RD_353570237022_000 | computation | Reference Data From Materials Project: {formula:Li4CoO3,spaceGroup:Cc,id:mp-769791} |
| RD_353572326273_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_353589074835_000 | computation | Reference Data From Materials Project: {formula:RbF,spaceGroup:Pm-3m,id:mp-2064} |
| RD_353598097165_000 | computation | Reference Data From Materials Project: {formula:Li8MgCo13O28,spaceGroup:P1,id:mp-778042} |
| RD_353617623387_000 | computation | Reference Data From Materials Project: {formula:Li3AlGeO5,spaceGroup:P2_1nb,id:mp-6765} |
| RD_353660489244_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_353663932711_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ccmm,id:mp-780757} |
| RD_353669702149_000 | computation | Reference Data From Materials Project: {formula:BaRe2H2O9,spaceGroup:P-1,id:mp-695984} |
| RD_353676510257_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P-1,id:mp-640189} |
| RD_353677443183_000 | computation | Reference Data From Materials Project: {formula:TiSiTc2,spaceGroup:Fm-3m,id:mp-865669} |
| RD_353705577576_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4PO16,spaceGroup:Fd3,id:mp-780229} |
| RD_353709511384_000 | computation | Reference Data From Materials Project: {formula:Li7Fe7SiO16,spaceGroup:P1,id:mp-761348} |
| RD_353728192403_000 | computation | Reference Data From Materials Project: {formula:Ba3P3I2,spaceGroup:Pmcn,id:mp-30220} |
| RD_353747221352_000 | computation | Reference Data From Materials Project: {formula:Ce3MgAlS7,spaceGroup:P6_3,id:mp-866517} |
| RD_353763633930_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R-3m,id:mp-568233} |
| RD_353797179924_000 | computation | Reference Data From Materials Project: {formula:GeSb4Te7,spaceGroup:P-3m1,id:mp-29641} |
| RD_353811799847_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_353812816239_000 | computation | Reference Data From Materials Project: {formula:YbPaPt2,spaceGroup:Fm-3m,id:mp-865841} |
| RD_353867712681_000 | computation | Reference Data From Materials Project: {formula:K2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-25679} |
| RD_353880029399_000 | computation | OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2Ti1, ICSD #57154). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_353900135919_000 | computation | Reference Data From Materials Project: {formula:K6NbTlAs4,spaceGroup:Pcmn,id:mp-567820} |
| RD_353917591165_000 | computation | Reference Data From Materials Project: {formula:Rb(MoS)3,spaceGroup:P6_3/m,id:mp-8117} |
| RD_353940297941_000 | computation | S in AFLOW crystal prototype A_oP24_58_eg2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_353959202555_000 | computation | Reference Data From Materials Project: {formula:LiPt,spaceGroup:P-6m2,id:mp-11807} |
| RD_353975909170_000 | computation | Reference Data From Materials Project: {formula:ScTa(PbO3)2,spaceGroup:Fm-3m,id:mp-550579} |
| RD_353979188940_000 | computation | Reference Data From Materials Project: {formula:Tm23Se32,spaceGroup:P1,id:mp-684691} |
| RD_353983550137_000 | computation | Reference Data From Materials Project: {formula:Ba4P2O,spaceGroup:Ccme,id:mp-28164} |
| RD_353988374020_000 | computation | Reference Data From Materials Project: {formula:Zr2Rh,spaceGroup:I4/mcm,id:mp-571664} |
| RD_353997877201_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:R-3m,id:mp-25378} |
| RD_354005014950_000 | computation | Reference Data From Materials Project: {formula:Pr2Mo15O28,spaceGroup:P1,id:mp-691162} |
| RD_354024919170_000 | computation | Reference Data From Materials Project: {formula:SrWO4,spaceGroup:I4_1/a,id:mp-19163} |
| RD_354051942822_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:F-43m,id:mp-20351} |
| RD_354061713699_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe12P7,spaceGroup:P-6,id:mp-510028} |
| RD_354091291416_000 | computation | Reference Data From Materials Project: {formula:C17F5,spaceGroup:P2_1/m,id:mp-644802} |
| RD_354107075490_000 | computation | Reference Data From Materials Project: {formula:MnGePd,spaceGroup:P-62m,id:mp-610972} |
| RD_354121167834_000 | computation | Reference Data From Materials Project: {formula:Pb2OF2,spaceGroup:P2mm,id:mp-669381} |
| RD_354123193509_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-540216} |
| RD_354140915566_000 | computation | Reference Data From Materials Project: {formula:Li2MnCO4,spaceGroup:P2_1/c,id:mp-762177} |
| RD_354147777246_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Pm,id:mp-763075} |
| RD_354158848727_000 | computation | Reference Data From Materials Project: {formula:Li4V3O8,spaceGroup:R-3,id:mp-771788} |
| RD_354178397924_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:Pmnb,id:mp-27381} |
| RD_354194398634_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_354210665141_000 | computation | Reference Data From Materials Project: {formula:LaBeOs2,spaceGroup:F-43m,id:mp-631487} |
| RD_354212281339_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-759185} |
| RD_354216484718_000 | computation | Reference Data From Materials Project: {formula:SrHfN2,spaceGroup:R-3m,id:mp-9383} |
| RD_354234961618_000 | computation | Reference Data From Materials Project: {formula:Ni2Ge,spaceGroup:P6_3/mmc,id:mp-1594} |
| RD_354236758849_000 | computation | Reference Data From Materials Project: {formula:U3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-568842} |
| RD_354282164551_000 | computation | Reference Data From Materials Project: {formula:ZrO,spaceGroup:Fm-3m,id:mp-10197} |
| RD_354286506443_000 | computation | Reference Data From Materials Project: {formula:U2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-10130} |
| RD_354299067394_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-850449} |
| RD_354299590904_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:C2/c,id:mp-850136} |
| RD_354322677749_000 | computation | Reference Data From Materials Project: {formula:YbMgTl2,spaceGroup:Fm-3m,id:mp-865813} |
| RD_354326532221_000 | computation | Reference Data From Materials Project: {formula:Sr19In8N7,spaceGroup:Fm-3m,id:mp-641775} |
| RD_354328304129_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:C2/m,id:mp-779237} |
| RD_354333737524_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-608468} |
| RD_354342917892_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pc,id:mp-770201} |
| RD_354348632559_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb,spaceGroup:Pm-3n,id:mp-2053} |
| RD_354352271610_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_354375072411_000 | computation | Reference Data From Materials Project: {formula:YAgO2,spaceGroup:P6_3/mmc,id:mp-30250} |
| RD_354384403746_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_354391473073_000 | computation | Reference Data From Materials Project: {formula:YbGaRh2,spaceGroup:Fm-3m,id:mp-865757} |
| RD_354392450208_000 | computation | Reference Data From Materials Project: {formula:LaGeI,spaceGroup:P-3m1,id:mp-568574} |
| RD_354396511152_000 | computation | Reference Data From Materials Project: {formula:BeCN2,spaceGroup:I-42d,id:mp-15703} |
| RD_354398954475_000 | computation | Reference Data From Materials Project: {formula:La2Si4CN6,spaceGroup:Pmnb,id:mp-579616} |
| RD_354409066793_000 | computation | Reference Data From Materials Project: {formula:Tb(BiO2)3,spaceGroup:I2_13,id:mp-757715} |
| RD_354409141989_000 | computation | CrO in AFLOW crystal prototype A3B_cP8_223_c_a (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_354445848929_000 | computation | Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-2038} |
| RD_354491317902_000 | computation | Reference Data From Materials Project: {formula:Zr23S32,spaceGroup:P1,id:mp-673649} |
| RD_354496962006_000 | computation | Reference Data From Materials Project: {formula:LiV2P5O16,spaceGroup:Pc,id:mp-540015} |
| RD_354508339505_000 | computation | Reference Data From Materials Project: {formula:Pr3Pb,spaceGroup:Pm-3m,id:mp-21481} |
| RD_354513143724_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_354520997334_000 | computation | FNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_354524549439_000 | computation | ClNa 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_354532684253_000 | computation | Reference Data From Materials Project: {formula:CrAgSe2,spaceGroup:R3m,id:mp-570708} |
| RD_354536310692_000 | computation | Reference Data From Materials Project: {formula:MgAs2S2(OF3)4,spaceGroup:P2_1/c,id:mp-555121} |
| RD_354538499918_000 | computation | Reference Data From Materials Project: {formula:NaPrS2,spaceGroup:I4_1/amd,id:mp-675199} |
| RD_354538792265_000 | computation | Ta 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_354540103295_000 | computation | Reference Data From Materials Project: {formula:Ca(BeN)2,spaceGroup:I4/mcm,id:mp-11918} |
| RD_354546951765_000 | computation | Reference Data From Materials Project: {formula:MnNbGe,spaceGroup:P-62m,id:mp-9951} |
| RD_354552720837_000 | computation | Reference Data From Materials Project: {formula:YP,spaceGroup:Fm-3m,id:mp-994} |
| RD_354553957493_000 | computation | Reference Data From Materials Project: {formula:LiVB2O5,spaceGroup:P2_1/c,id:mp-770339} |
| RD_354590198604_000 | computation | Reference Data From Materials Project: {formula:Ti2ReIr,spaceGroup:Fm-3m,id:mp-865717} |
| RD_354631897136_000 | computation | Reference Data From Materials Project: {formula:K3VO4,spaceGroup:P2_13,id:mp-639787} |
| RD_354681259228_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P2_1/m,id:mp-866834} |
| RD_354690585131_000 | computation | SiTi in AFLOW crystal prototype AB_oC4_65_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_354716752367_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:Pca2_1,id:mp-850151} |
| RD_354722083187_000 | computation | Reference Data From Materials Project: {formula:MoH18C5(NO)4,spaceGroup:P2_13,id:mp-868119} |
| RD_354772509707_000 | computation | Reference Data From Materials Project: {formula:BaCdGe,spaceGroup:P6_3/mmc,id:mp-11816} |
| RD_354783870014_000 | computation | Reference Data From Materials Project: {formula:Ni3P3O11,spaceGroup:P2_1/c,id:mp-585435} |
| RD_354789347531_000 | computation | Reference Data From Materials Project: {formula:Li2CaGe,spaceGroup:Fm-3m,id:mp-865986} |
| RD_354789777011_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(ClO3)2,spaceGroup:P2_13,id:mp-738646} |
| RD_354797764945_000 | computation | Reference Data From Materials Project: {formula:Ca5Zn3,spaceGroup:I4/mcm,id:mp-2786} |
| RD_354806010656_000 | computation | Reference Data From Materials Project: {formula:Ca3Mg3(PO4)4,spaceGroup:C2/c,id:mp-646967} |
| RD_354833664848_000 | computation | AlH in AFLOW crystal prototype AB3_hR8_167_b_e (metal-oxide; O1Zr3, ICSD #27023). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_354859902142_000 | computation | Reference Data From Materials Project: {formula:SnIr,spaceGroup:P6_3/mmc,id:mp-20033} |
| RD_354867910974_000 | computation | Reference Data From Materials Project: {formula:Ce8Nd2O19,spaceGroup:P-4m2,id:mp-675003} |
| RD_354899206354_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-776679} |
| RD_354917691823_000 | computation | Reference Data From Materials Project: {formula:Li7(CoO3)2,spaceGroup:P-4n2,id:mp-850160} |
| RD_354919049594_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-779341} |
| RD_354932208745_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr2O10,spaceGroup:P1,id:mp-780925} |
| RD_354945084014_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi,spaceGroup:P6_3/mmc,id:mp-569095} |
| RD_354981318638_000 | computation | Reference Data From Materials Project: {formula:Na2MoO4,spaceGroup:Fddd,id:mp-25068} |
| RD_354992171781_000 | computation | Reference Data From Materials Project: {formula:Ba2SmReO6,spaceGroup:Fm-3m,id:mp-13929} |
| RD_354994750816_000 | computation | Reference Data From Materials Project: {formula:CsHO,spaceGroup:Ccm2_1,id:mp-625136} |
| RD_354995671522_000 | computation | Reference Data From Materials Project: {formula:PmZn2Au,spaceGroup:Fm-3m,id:mp-862976} |
| RD_354996580554_000 | computation | Reference Data From Materials Project: {formula:NaBrO3,spaceGroup:P2_13,id:mp-23339} |
| RD_354996866553_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3ClO15,spaceGroup:P6_3cm,id:mp-556647} |
| RD_354997817061_000 | computation | Reference Data From Materials Project: {formula:Cs2LiLuCl6,spaceGroup:Fm-3m,id:mp-570379} |
| RD_355007768504_000 | computation | Reference Data From Materials Project: {formula:Li3BiH8O7,spaceGroup:P-1,id:mp-769868} |
| RD_355049472854_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pna2_1,id:mp-774364} |
| RD_355086765334_000 | computation | Reference Data From Materials Project: {formula:Cs2MnO4,spaceGroup:Cmc2_1,id:mp-775233} |
| RD_355089084948_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2C4SO16,spaceGroup:Fd3,id:mp-770525} |
| RD_355090040915_000 | computation | Reference Data From Materials Project: {formula:LaH6Au3C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-542688} |
| RD_355099323030_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:R3m,id:mp-764406} |
| RD_355100694372_000 | computation | Reference Data From Materials Project: {formula:Sr2VCO3F5,spaceGroup:P2_1/c,id:mp-767245} |
| RD_355113766482_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/m,id:mp-761483} |
| RD_355118645880_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P-3m1,id:mp-625487} |
| RD_355154971206_000 | computation | Reference Data From Materials Project: {formula:Mg16Si7HO32,spaceGroup:P1,id:mp-707534} |
| RD_355156072668_000 | computation | Reference Data From Materials Project: {formula:TlCo(CO)4,spaceGroup:P2_13,id:mp-18789} |
| RD_355162010881_000 | computation | Reference Data From Materials Project: {formula:PrInAg2,spaceGroup:Fm-3m,id:mp-570683} |
| RD_355172381562_000 | computation | Cu 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_355175481222_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (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_355182251138_000 | computation | Reference Data From Materials Project: {formula:DyInIr,spaceGroup:P-62m,id:mp-22723} |
| RD_355182902840_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_355195343018_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:P1,id:mp-762515} |
| RD_355198709390_000 | computation | Reference Data From Materials Project: {formula:CaLaZn2,spaceGroup:Fm-3m,id:mp-862962} |
| RD_355203870348_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Imma,id:mp-34212} |
| RD_355219368403_000 | computation | Reference Data From Materials Project: {formula:LiV3Fe2CuO12,spaceGroup:P1,id:mp-767459} |
| RD_355223755051_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_228496928805_000 and ClusterEnergyAndForces_6atom_Si__TE_228496928805_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_355226624580_000 | computation | Reference Data From Materials Project: {formula:GdNi(BO2)5,spaceGroup:P2_1/c,id:mp-541466} |
| RD_355232179356_000 | computation | Reference Data From Materials Project: {formula:MnAu,spaceGroup:Pm-3m,id:mp-12674} |
| RD_355234797537_000 | computation | Reference Data From Materials Project: {formula:NbCoSn,spaceGroup:F-43m,id:mp-568075} |
| RD_355250398170_000 | computation | Reference Data From Materials Project: {formula:DyMgAg2,spaceGroup:Fm-3m,id:mp-862680} |
| RD_355264771934_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Ni5O12,spaceGroup:C2,id:mp-766767} |
| RD_355266600322_000 | computation | Reference Data From Materials Project: {formula:InSiIr,spaceGroup:F-43m,id:mp-631255} |
| RD_355289470802_000 | computation | Reference Data From Materials Project: {formula:BeSiN2,spaceGroup:P2_1nb,id:mp-7913} |
| RD_355321204286_000 | computation | Reference Data From Materials Project: {formula:YbIn4Rh,spaceGroup:Pmcm,id:mp-672274} |
| RD_355335623906_000 | computation | Reference Data From Materials Project: {formula:HoHg2,spaceGroup:P6/mmm,id:mp-11461} |
| RD_355337279166_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_355379806562_000 | computation | Reference Data From Materials Project: {formula:CrSi,spaceGroup:P2_13,id:mp-7576} |
| RD_355385555838_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:C2/c,id:mp-765143} |
| RD_355431659943_000 | computation | Reference Data From Materials Project: {formula:Zr3N2,spaceGroup:R-3c,id:mp-866083} |
| RD_355448895884_000 | computation | OV 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_355449208348_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnRu,spaceGroup:Fm-3m,id:mp-867320} |
| RD_355457149711_000 | computation | Reference Data From Materials Project: {formula:Pd16S7,spaceGroup:I-43m,id:mp-393} |
| RD_355470230436_000 | computation | Reference Data From Materials Project: {formula:NdTe3,spaceGroup:Ccmm,id:mp-740} |
| RD_355513825648_000 | computation | Reference Data From Materials Project: {formula:Sr2ErReO6,spaceGroup:Fm-3m,id:mp-13939} |
| RD_355520100643_000 | computation | Reference Data From Materials Project: {formula:LaTlAu2,spaceGroup:Fm-3m,id:mp-867814} |
| RD_355557218961_000 | computation | Reference Data From Materials Project: {formula:GeSb,spaceGroup:Fm-3m,id:mp-9935} |
| RD_355574169866_000 | computation | Reference Data From Materials Project: {formula:Cd4SiSe6,spaceGroup:Cc,id:mp-17791} |
| RD_355578102935_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:C2/c,id:mp-768484} |
| RD_355587468283_000 | computation | Reference Data From Materials Project: {formula:Nd5Co19B6,spaceGroup:P6/mmm,id:mp-569415} |
| RD_355588701609_000 | computation | Reference Data From Materials Project: {formula:LuCuSn,spaceGroup:P6_3mc,id:mp-13200} |
| RD_355618068633_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_355658647601_000 | computation | Reference Data From Materials Project: {formula:Ce4Y6O17,spaceGroup:R3m,id:mp-686003} |
| RD_355669153663_000 | computation | Reference Data From Materials Project: {formula:BaGd2CoO5,spaceGroup:Immm,id:mp-505313} |
| RD_355671153488_000 | computation | Reference Data From Materials Project: {formula:ScAsO4,spaceGroup:I4_1/amd,id:mp-546125} |
| RD_355680516378_000 | computation | MnPd in AFLOW crystal prototype AB2_oP12_62_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_355695485514_000 | computation | Reference Data From Materials Project: {formula:NdAlGe2O7,spaceGroup:P2_1/c,id:mp-6016} |
| RD_355712683141_000 | computation | Reference Data From Materials Project: {formula:Yb(HO)3,spaceGroup:P6_3/m,id:mp-626429} |
| RD_355714475023_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:C2,id:mp-764001} |
| RD_355720679995_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Si2,spaceGroup:C2/m,id:mp-12004} |
| RD_355721359876_000 | computation | Reference Data From Materials Project: {formula:TlFeBr3,spaceGroup:P6_3cm,id:mp-568553} |
| RD_355724999535_000 | computation | Reference Data From Materials Project: {formula:Mn2In(CO)9,spaceGroup:I4_1/a,id:mp-643670} |
| RD_355727490508_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(NO)4,spaceGroup:Pc,id:mp-706627} |
| RD_355735422260_000 | computation | Reference Data From Materials Project: {formula:Mn2V3Sb(PO4)6,spaceGroup:R3,id:mp-767946} |
| RD_355762708630_000 | computation | Reference Data From Materials Project: {formula:NaCaAlF6,spaceGroup:P321,id:mp-17944} |
| RD_355777094017_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-763143} |
| RD_355815984673_000 | computation | Reference Data From Materials Project: {formula:KHCO3,spaceGroup:P-1,id:mp-23724} |
| RD_355847880044_000 | computation | Reference Data From Materials Project: {formula:Li4Ni(PO4)2,spaceGroup:P2_1/c,id:mp-32320} |
| RD_355849176584_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO4F,spaceGroup:P2_1/c,id:mp-763733} |
| RD_355850736794_000 | computation | Reference Data From Materials Project: {formula:Th5Sn3,spaceGroup:P6_3/mcm,id:mp-30873} |
| RD_355868604604_000 | computation | Reference Data From Materials Project: {formula:Li7Cr3(WO8)2,spaceGroup:Cm,id:mp-771537} |
| RD_355887828194_000 | computation | Reference Data From Materials Project: {formula:Gd2S3,spaceGroup:Pmnb,id:mp-669509} |
| RD_355896660706_000 | computation | Reference Data From Materials Project: {formula:GeRh,spaceGroup:Pmnb,id:mp-22239} |
| RD_355907343768_000 | computation | Reference Data From Materials Project: {formula:K3ScSi2O7,spaceGroup:P6_3/mmc,id:mp-557577} |
| RD_355923631297_000 | computation | Reference Data From Materials Project: {formula:Yb14Ti10O41,spaceGroup:Cm,id:mp-676987} |
| RD_355925430238_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe14B,spaceGroup:P4_2/mnm,id:mp-5182} |
| RD_355926231589_000 | computation | Elastic constants of fcc Cu at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_355938274542_000 | computation | Reference Data From Materials Project: {formula:Ti(Sn2O5)2,spaceGroup:P-1,id:mp-766391} |
| RD_355953324163_000 | computation | Reference Data From Materials Project: {formula:PrYSi2O7,spaceGroup:P2_1/c,id:mp-680387} |
| RD_355964772216_000 | computation | Reference Data From Materials Project: {formula:Cs2MnS2,spaceGroup:Imcb,id:mp-505034} |
| RD_355970759968_000 | computation | Reference Data From Materials Project: {formula:MnV2Os,spaceGroup:Fm-3m,id:mp-865462} |
| RD_355975877887_000 | computation | Reference Data From Materials Project: {formula:Li4CrP2O9,spaceGroup:C2/m,id:mp-540457} |
| RD_355979992932_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:P6_3/mmc,id:mp-12120} |
| RD_355980888362_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764032} |
| RD_355983416965_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P2_1,id:mp-26210} |
| RD_355991080458_000 | computation | Reference Data From Materials Project: {formula:U5Re5Si9,spaceGroup:P6_3/m,id:mp-5599} |
| RD_356024898674_000 | computation | Reference Data From Materials Project: {formula:V2P5O16,spaceGroup:P2/c,id:mp-32410} |
| RD_356031833330_000 | computation | Reference Data From Materials Project: {formula:HfSiPt,spaceGroup:F-43m,id:mp-961670} |
| RD_356096135992_000 | computation | Reference Data From Materials Project: {formula:KZnPO4,spaceGroup:P2_1nb,id:mp-18591} |
| RD_356097961106_000 | computation | Reference Data From Materials Project: {formula:Mn3SnN,spaceGroup:Pm-3m,id:mp-505571} |
| RD_356116563328_000 | computation | Reference Data From Materials Project: {formula:CsHIF7,spaceGroup:P-1,id:mp-699173} |
| RD_356149156933_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_356157745336_000 | computation | Reference Data From Materials Project: {formula:TbO2,spaceGroup:Fm-3m,id:mp-2458} |
| RD_356165683748_000 | computation | Reference Data From Materials Project: {formula:Li11La12Fe3O28,spaceGroup:P4/mbm,id:mp-579161} |
| RD_356166849056_000 | computation | Reference Data From Materials Project: {formula:V2O2F3,spaceGroup:Cmcm,id:mp-764353} |
| RD_356182036256_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:C2/m,id:mp-781699} |
| RD_356184863434_000 | computation | Reference Data From Materials Project: {formula:KAuO2,spaceGroup:Pmmm,id:mp-27418} |
| RD_356191170665_000 | computation | Reference Data From Materials Project: {formula:Sc5Sn3,spaceGroup:P6_3/mcm,id:mp-17695} |
| RD_356196578163_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P1,id:mp-778065} |
| RD_356213309869_000 | computation | OSi in AFLOW crystal prototype A2B_cI72_199_2bc_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_356223550884_000 | computation | MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_356244875334_000 | computation | Reference Data From Materials Project: {formula:SrSm2Nb2O9,spaceGroup:Cmc2_1,id:mp-510544} |
| RD_356251388932_000 | computation | Reference Data From Materials Project: {formula:Ca7Tl3N2,spaceGroup:Cmmm,id:mp-30961} |
| RD_356297314957_000 | computation | Reference Data From Materials Project: {formula:LiSbSe2,spaceGroup:I4_1/amd,id:mp-37480} |
| RD_356297504102_000 | computation | Reference Data From Materials Project: {formula:P2H19C6I2NCl4,spaceGroup:P2_1/c,id:mp-567256} |
| RD_356298868153_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771280} |
| RD_356301663098_000 | computation | Reference Data From Materials Project: {formula:SrCo2(PO4)2,spaceGroup:P-1,id:mp-19672} |
| RD_356331339992_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_356355036308_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_901454897084_000 and ClusterEnergyAndForces_4atom_Si__TE_901454897084_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_356393935825_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:P4_332,id:mp-775732} |
| RD_356397019691_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P1,id:mp-850746} |
| RD_356412221473_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_356417906514_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:Pa3,id:mp-10720} |
| RD_356439634992_000 | computation | Reference Data From Materials Project: {formula:Ti4Bi2O11,spaceGroup:C2/m,id:mp-28962} |
| RD_356451771420_000 | computation | Reference Data From Materials Project: {formula:Y2Zn17,spaceGroup:R-3m,id:mp-17639} |
| RD_356484720112_000 | computation | Reference Data From Materials Project: {formula:Yb7Au3,spaceGroup:P6_3mc,id:mp-570119} |
| RD_356491361127_000 | computation | Reference Data From Materials Project: {formula:Li9Nd6Sb3TeO24,spaceGroup:P1,id:mp-690979} |
| RD_356494005534_000 | computation | U in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_356497649593_000 | computation | Reference Data From Materials Project: {formula:PrIO,spaceGroup:P4/nmm,id:mp-29254} |
| RD_356527512126_000 | computation | Reference Data From Materials Project: {formula:Cu3(TeO5)2,spaceGroup:P-1,id:mp-755032} |
| RD_356537607712_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_356541802778_000 | computation | Reference Data From Materials Project: {formula:Nd3MnAlS7,spaceGroup:P6_3,id:mp-864652} |
| RD_356542013229_000 | computation | Reference Data From Materials Project: {formula:AsSe2S(NF3)2,spaceGroup:P2_1/c,id:mp-560986} |
| RD_356546719962_000 | computation | Reference Data From Materials Project: {formula:TaSbRu,spaceGroup:F-43m,id:mp-31454} |
| RD_356546901109_000 | computation | Reference Data From Materials Project: {formula:Mn2AlW,spaceGroup:Fm-3m,id:mp-864990} |
| RD_356579885414_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C222_1,id:mp-557118} |
| RD_356582502604_000 | computation | Reference Data From Materials Project: {formula:Ca(CdAs)2,spaceGroup:P-3m1,id:mp-7067} |
| RD_356586132266_000 | computation | Reference Data From Materials Project: {formula:PuGa,spaceGroup:I4/mmm,id:mp-581747} |
| RD_356616631283_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:P-6,id:mp-756867} |
| RD_356640201171_000 | computation | Reference Data From Materials Project: {formula:Yb2SbAu,spaceGroup:Fm-3m,id:mp-864783} |
| RD_356654863230_000 | computation | Reference Data From Materials Project: {formula:TeC8(OF3)4,spaceGroup:P-1,id:mp-556053} |
| RD_356656203067_000 | computation | Reference Data From Materials Project: {formula:Na4PtO4,spaceGroup:C2/m,id:mp-760492} |
| RD_356680876575_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:Pmnb,id:mp-765760} |
| RD_356718070278_000 | computation | Reference Data From Materials Project: {formula:ScSnPt,spaceGroup:F-43m,id:mp-12603} |
| RD_356729022405_000 | computation | Reference Data From Materials Project: {formula:U3P4,spaceGroup:I-43d,id:mp-787} |
| RD_356747756953_000 | computation | Reference Data From Materials Project: {formula:Mn5NiO12,spaceGroup:C2/m,id:mp-773303} |
| RD_356758153622_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3P5O18,spaceGroup:C2/c,id:mp-762525} |
| RD_356777898093_000 | computation | Reference Data From Materials Project: {formula:Sc(NiGe)6,spaceGroup:P6/mmm,id:mp-29802} |
| RD_356792488786_000 | computation | Reference Data From Materials Project: {formula:Dy2MgIn,spaceGroup:Fm-3m,id:mp-865007} |
| RD_356800567532_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:P1,id:mp-776561} |
| RD_356801666967_000 | computation | Reference Data From Materials Project: {formula:Yb3KF10,spaceGroup:P6_3mc,id:mp-616260} |
| RD_356806654882_000 | computation | Reference Data From Materials Project: {formula:GdTa3O9,spaceGroup:Pnma,id:mp-770430} |
| RD_356826164789_000 | computation | Reference Data From Materials Project: {formula:Na4Ti5O12,spaceGroup:P-1,id:mp-757853} |
| RD_356836262575_000 | computation | Reference Data From Materials Project: {formula:Bi3PO7,spaceGroup:Cm,id:mp-775485} |
| RD_356840981966_000 | computation | Reference Data From Materials Project: {formula:Ho2MgGe2,spaceGroup:P4/mbm,id:mp-863723} |
| RD_356886898821_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2_1/c,id:mp-765956} |
| RD_356887642730_000 | computation | Reference Data From Materials Project: {formula:BaV2(PO5)2,spaceGroup:P2_1/c,id:mp-19512} |
| RD_356888926938_000 | computation | Reference Data From Materials Project: {formula:DyS2,spaceGroup:Fd-3m,id:mp-16328} |
| RD_356890937469_000 | computation | Reference Data From Materials Project: {formula:La(SiOs)2,spaceGroup:I4/mmm,id:mp-567203} |
| RD_356894229485_000 | computation | Reference Data From Materials Project: {formula:Sr3BiN,spaceGroup:Pm-3m,id:mp-570008} |
| RD_356903826835_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P6_222,id:mp-770103} |
| RD_356918363744_000 | computation | Reference Data From Materials Project: {formula:Pr(Al4Co)2,spaceGroup:Pmcb,id:mp-567156} |
| RD_356919391422_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5BiO12,spaceGroup:C2/m,id:mp-769748} |
| RD_356919486586_000 | computation | Reference Data From Materials Project: {formula:Nd3SiAgSe7,spaceGroup:P6_3,id:mp-17827} |
| RD_356928702126_000 | computation | Reference Data From Materials Project: {formula:LaOF,spaceGroup:P4/nmm,id:mp-7100} |
| RD_356940771624_000 | computation | Reference Data From Materials Project: {formula:Na4BeAlSi4ClO12,spaceGroup:Cc,id:mp-42508} |
| RD_356955341281_000 | computation | Reference Data From Materials Project: {formula:Nb3Sn,spaceGroup:Pm-3n,id:mp-1326} |
| RD_356962585365_000 | computation | Reference Data From Materials Project: {formula:La2CuO4,spaceGroup:I4/mmm,id:mp-19735} |
| RD_356968342382_000 | computation | Reference Data From Materials Project: {formula:Ce4S3O4,spaceGroup:Pmcb,id:mp-19976} |
| RD_356993168280_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:Pnam,id:mp-769715} |
| RD_356996328993_000 | computation | Reference Data From Materials Project: {formula:VH2,spaceGroup:Fm-3m,id:mp-24728} |
| RD_357002516049_000 | computation | Reference Data From Materials Project: {formula:USe2O7,spaceGroup:P-1,id:mp-28299} |
| RD_357003848193_000 | computation | Reference Data From Materials Project: {formula:Sr2FeCO3F5,spaceGroup:P2_1/c,id:mp-767846} |
| RD_357018018218_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Fe3O16,spaceGroup:P1,id:mp-764627} |
| RD_357024499142_000 | computation | Reference Data From Materials Project: {formula:DyC2,spaceGroup:I4/mmm,id:mp-541840} |
| RD_357038263481_000 | computation | Reference Data From Materials Project: {formula:PrHfO4,spaceGroup:P4_3,id:mp-778259} |
| RD_357043195908_000 | computation | Reference Data From Materials Project: {formula:Ba5Ga5Sn,spaceGroup:P-6m2,id:mp-568967} |
| RD_357049128899_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_357059057720_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-850437} |
| RD_357062878008_000 | computation | Reference Data From Materials Project: {formula:ReO2,spaceGroup:P4_2/mnm,id:mp-12875} |
| RD_357080073409_000 | computation | Reference Data From Materials Project: {formula:Ce2(SbPd3)3,spaceGroup:Cmcm,id:mp-18287} |
| RD_357102484817_000 | computation | Reference Data From Materials Project: {formula:Ba(ScTe2)2,spaceGroup:Pmnb,id:mp-17501} |
| RD_357128947532_000 | computation | Reference Data From Materials Project: {formula:TeP6H30(NO4)6,spaceGroup:R-3,id:mp-707206} |
| RD_357130970730_000 | computation | Reference Data From Materials Project: {formula:PrNiO3,spaceGroup:Pnam,id:mp-25590} |
| RD_357137482487_000 | computation | Reference Data From Materials Project: {formula:YbNaGeO4,spaceGroup:Pcmn,id:mp-542295} |
| RD_357153257950_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(P2O7)2,spaceGroup:P1,id:mp-850951} |
| RD_357168203064_000 | computation | Reference Data From Materials Project: {formula:Co(Mo3Se4)4,spaceGroup:P1,id:mp-675208} |
| RD_357172956523_000 | computation | Reference Data From Materials Project: {formula:Er3SiSe2O10F,spaceGroup:Pnan,id:mp-555942} |
| RD_357175722416_000 | computation | Reference Data From Materials Project: {formula:CuF,spaceGroup:F-43m,id:mp-10634} |
| RD_357184230401_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-23483} |
| RD_357185592490_000 | computation | Reference Data From Materials Project: {formula:Sr3ZnIrO6,spaceGroup:R-3c,id:mp-6723} |
| RD_357199633046_000 | computation | Reference Data From Materials Project: {formula:TbSb,spaceGroup:Fm-3m,id:mp-2724} |
| RD_357216587596_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767854} |
| RD_357229765537_000 | computation | Reference Data From Materials Project: {formula:Mg4Zn7,spaceGroup:C2/m,id:mp-680671} |
| RD_357247530732_000 | computation | Reference Data From Materials Project: {formula:Ce5B4C5,spaceGroup:Pc2_1n,id:mp-680054} |
| RD_357255050135_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-780579} |
| RD_357269548268_000 | computation | Reference Data From Materials Project: {formula:K3Sb5O14,spaceGroup:Pcma,id:mp-12156} |
| RD_357273714330_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_357308433776_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_357318352456_000 | computation | Reference Data From Materials Project: {formula:Si6Bi9O26,spaceGroup:P-3,id:mp-775315} |
| RD_357333262502_000 | computation | Reference Data From Materials Project: {formula:V7(PO4)6,spaceGroup:P-1,id:mp-769607} |
| RD_357333825091_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764869} |
| RD_357343053905_000 | computation | Reference Data From Materials Project: {formula:Y2V2O7,spaceGroup:Fd-3m,id:mp-642779} |
| RD_357348825158_000 | computation | Reference Data From Materials Project: {formula:LiV3OF11,spaceGroup:P2_1,id:mp-777939} |
| RD_357352171955_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764464} |
| RD_357353601250_000 | computation | Reference Data From Materials Project: {formula:Co2W4C,spaceGroup:Fd-3m,id:mp-640163} |
| RD_357353747464_000 | computation | Reference Data From Materials Project: {formula:Sr5Li25La7Nb8O48,spaceGroup:P1,id:mp-686239} |
| RD_357356145137_000 | computation | Reference Data From Materials Project: {formula:La2Mn3PbO9,spaceGroup:P-3c1,id:mp-690564} |
| RD_357359636507_000 | computation | Reference Data From Materials Project: {formula:HfP,spaceGroup:P6_3/mmc,id:mp-9953} |
| RD_357380637195_000 | computation | Reference Data From Materials Project: {formula:KBrO4,spaceGroup:Pmcn,id:mp-27428} |
| RD_357381304182_000 | computation | Reference Data From Materials Project: {formula:SbTe6H12C4N(OF5)6,spaceGroup:C2/c,id:mp-709549} |
| RD_357385643025_000 | computation | Reference Data From Materials Project: {formula:Zr6BCl14,spaceGroup:Cmce,id:mp-29358} |
| RD_357389320432_000 | computation | Reference Data From Materials Project: {formula:Ba(Sb3Ru)4,spaceGroup:Im3,id:mp-9976} |
| RD_357393729599_000 | computation | Reference Data From Materials Project: {formula:Na2Te2As,spaceGroup:P2_12_12_1,id:mp-29381} |
| RD_357399229119_000 | computation | Reference Data From Materials Project: {formula:ScZn12,spaceGroup:I4/mmm,id:mp-11567} |
| RD_357407680575_000 | computation | Reference Data From Materials Project: {formula:Ag2TeS3,spaceGroup:Cc,id:mp-29163} |
| RD_357416545303_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:F-43m,id:mp-13033} |
| RD_357424141654_000 | computation | Reference Data From Materials Project: {formula:Rh3W,spaceGroup:P6_3/mmc,id:mp-30866} |
| RD_357425144615_000 | computation | Reference Data From Materials Project: {formula:EuFeO3,spaceGroup:Pbnm,id:mp-540832} |
| RD_357426717001_000 | computation | Reference Data From Materials Project: {formula:V(Bi5O8)5,spaceGroup:C2,id:mp-767265} |
| RD_357427090268_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-849373} |
| RD_357452271848_000 | computation | Reference Data From Materials Project: {formula:HfH2,spaceGroup:I4/mmm,id:mp-27731} |
| RD_357464066175_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pnma,id:mp-766925} |
| RD_357467601069_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_357496857399_000 | computation | Reference Data From Materials Project: {formula:NaFe2H3(SO4)2,spaceGroup:P-1,id:mp-743857} |
| RD_357500322051_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-672350} |
| RD_357553210306_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_357577572542_000 | computation | Reference Data From Materials Project: {formula:Ho6FeBi2,spaceGroup:P-62m,id:mp-30328} |
| RD_357587050655_000 | computation | Reference Data From Materials Project: {formula:NiAsS,spaceGroup:P2_13,id:mp-3830} |
| RD_357590880920_000 | computation | Reference Data From Materials Project: {formula:Cd(W3Br7)2,spaceGroup:Pn3,id:mp-29052} |
| RD_357596128935_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-31926} |
| RD_357601930038_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P2_1/c,id:mp-772630} |
| RD_357607103254_000 | computation | Reference Data From Materials Project: {formula:KSmTe2,spaceGroup:R-3m,id:mp-9036} |
| RD_357612897166_000 | computation | Reference Data From Materials Project: {formula:Li13Mn21O48,spaceGroup:Cm,id:mp-705742} |
| RD_357630138596_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:P6_3mc,id:mp-22205} |
| RD_357631907219_000 | computation | Reference Data From Materials Project: {formula:Sr2P2O7,spaceGroup:Pmnb,id:mp-5616} |
| RD_357635725413_000 | computation | Reference Data From Materials Project: {formula:Li2PrIn,spaceGroup:Fm-3m,id:mp-866196} |
| RD_357643889593_000 | computation | Reference Data From Materials Project: {formula:NaNdHg2,spaceGroup:Fm-3m,id:mp-865115} |
| RD_357653990777_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773445} |
| RD_357675009119_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-6896} |
| RD_357678199969_000 | computation | Reference Data From Materials Project: {formula:KNaFe(Si2O5)2,spaceGroup:P-1,id:mp-19130} |
| RD_357685462034_000 | computation | Reference Data From Materials Project: {formula:MnTlO3,spaceGroup:R-3,id:mp-771272} |
| RD_357725041634_000 | computation | Reference Data From Materials Project: {formula:NaAgF4,spaceGroup:I4/mcm,id:mp-7386} |
| RD_357738947407_000 | computation | Reference Data From Materials Project: {formula:CoPH6NO5,spaceGroup:Pmn2_1,id:mp-743840} |
| RD_357765341351_000 | computation | Reference Data From Materials Project: {formula:ScPaTc2,spaceGroup:Fm-3m,id:mp-862612} |
| RD_357780323872_000 | computation | Reference Data From Materials Project: {formula:ScCdRh2,spaceGroup:Fm-3m,id:mp-867909} |
| RD_357798997546_000 | computation | Reference Data From Materials Project: {formula:Mo15N16,spaceGroup:Cc,id:mp-530081} |
| RD_357809887531_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni,spaceGroup:Fd-3m,id:mp-1808} |
| RD_357822907610_000 | computation | Reference Data From Materials Project: {formula:HfTaTc2,spaceGroup:Fm-3m,id:mp-865038} |
| RD_357829287805_000 | computation | Reference Data From Materials Project: {formula:Na5TlO4,spaceGroup:Pcab,id:mp-7652} |
| RD_357834084714_000 | computation | Reference Data From Materials Project: {formula:UBN,spaceGroup:Cmcm,id:mp-5311} |
| RD_357845221798_000 | computation | Reference Data From Materials Project: {formula:Cu2GeTe3,spaceGroup:Im2m,id:mp-12806} |
| RD_357855754216_000 | computation | Reference Data From Materials Project: {formula:Ho(PRu)2,spaceGroup:I4/mmm,id:mp-567458} |
| RD_357858979722_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSe2)2,spaceGroup:R-3m,id:mp-9479} |
| RD_357872718116_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(PO4)2,spaceGroup:C2/m,id:mp-540367} |
| RD_357890604633_000 | computation | Reference Data From Materials Project: {formula:YbS2,spaceGroup:Fd-3m,id:mp-16479} |
| RD_357907312219_000 | computation | Reference Data From Materials Project: {formula:CrMoF6,spaceGroup:R-3,id:mp-557158} |
| RD_357920590115_000 | computation | Reference Data From Materials Project: {formula:K3SbSe3,spaceGroup:P2_13,id:mp-17538} |
| RD_357934363098_000 | computation | Reference Data From Materials Project: {formula:Rb3BS3,spaceGroup:P2_1/c,id:mp-29977} |
| RD_357951894920_000 | computation | Reference Data From Materials Project: {formula:TiAl,spaceGroup:P4/mmm,id:mp-1953} |
| RD_357953171600_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:Fd-3m,id:mp-476} |
| RD_357973009617_000 | computation | Reference Data From Materials Project: {formula:MnCr3O8,spaceGroup:Cmc2_1,id:mp-764180} |
| RD_358003805549_000 | computation | Reference Data From Materials Project: {formula:Yb19(Mg4H27)2,spaceGroup:Im3,id:mp-740759} |
| RD_358013772526_000 | computation | Reference Data From Materials Project: {formula:SrAgB7O12,spaceGroup:C2/c,id:mp-554259} |
| RD_358018066186_000 | computation | Reference Data From Materials Project: {formula:DyAgHg2,spaceGroup:Fm-3m,id:mp-867898} |
| RD_358020414609_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_358023649183_000 | computation | Reference Data From Materials Project: {formula:SrTl2,spaceGroup:P6_3/mmc,id:mp-30877} |
| RD_358057777575_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P2_1/c,id:mp-764246} |
| RD_358058919941_000 | computation | Reference Data From Materials Project: {formula:CsNi2F6,spaceGroup:Fd-3m,id:mp-647818} |
| RD_358088516449_000 | computation | BO in AFLOW crystal prototype A2B3_hP15_144_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_358100095950_000 | computation | Reference Data From Materials Project: {formula:K2NaRhF6,spaceGroup:Fm-3m,id:mp-14039} |
| RD_358114290681_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-765320} |
| RD_358121904041_000 | computation | Reference Data From Materials Project: {formula:CsUO3,spaceGroup:Pm-3m,id:mp-865424} |
| RD_358133289390_000 | computation | Reference Data From Materials Project: {formula:K2PAuS4,spaceGroup:P2_1/m,id:mp-9509} |
| RD_358159591726_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P-1,id:mp-850886} |
| RD_358163217241_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Pmcn,id:mp-764230} |
| RD_358166937250_000 | computation | Reference Data From Materials Project: {formula:Sr2TlCuO5,spaceGroup:P4/mmm,id:mp-620290} |
| RD_358172028628_000 | computation | Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113} |
| RD_358193868451_000 | computation | Reference Data From Materials Project: {formula:Eu2K2O3,spaceGroup:P2_1/c,id:mp-755649} |
| RD_358200064663_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_358202471175_000 | computation | Reference Data From Materials Project: {formula:TbZnSn,spaceGroup:P6_3/mmc,id:mp-13163} |
| RD_358234344571_000 | computation | Reference Data From Materials Project: {formula:Mn2CoGe,spaceGroup:F-43m,id:mp-22289} |
| RD_358250869474_000 | computation | Reference Data From Materials Project: {formula:BiS,spaceGroup:F2mm,id:mp-581693} |
| RD_358262265686_000 | computation | Reference Data From Materials Project: {formula:Li2CeAl,spaceGroup:Fm-3m,id:mp-865629} |
| RD_358263769753_000 | computation | Reference Data From Materials Project: {formula:Na3H6Rh,spaceGroup:Pmnb,id:mp-24747} |
| RD_358273043371_000 | computation | Reference Data From Materials Project: {formula:Ce17O32,spaceGroup:P-1,id:mp-673643} |
| RD_358281452590_000 | computation | Reference Data From Materials Project: {formula:LiFe(Si2O5)2,spaceGroup:Pnc2,id:mp-766989} |
| RD_358303281651_000 | computation | Reference Data From Materials Project: {formula:PmInRh2,spaceGroup:Fm-3m,id:mp-862921} |
| RD_358316532041_000 | computation | Reference Data From Materials Project: {formula:Sr51W12N56O3,spaceGroup:P-1,id:mp-699686} |
| RD_358336544982_000 | computation | Reference Data From Materials Project: {formula:CuSb(MoO4)2,spaceGroup:C2/c,id:mp-622126} |
| RD_358337238481_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pmnn,id:mp-550172} |
| RD_358346309972_000 | computation | Reference Data From Materials Project: {formula:Li2CuP2O7,spaceGroup:P2_1/c,id:mp-25943} |
| RD_358352789725_000 | computation | Reference Data From Materials Project: {formula:Rb3B7O12,spaceGroup:P-1,id:mp-30127} |
| RD_358363116244_000 | computation | Reference Data From Materials Project: {formula:TiInNi2,spaceGroup:Fm-3m,id:mp-22463} |
| RD_358376191055_000 | computation | Reference Data From Materials Project: {formula:B9H11C2,spaceGroup:C2/c,id:mp-28052} |
| RD_358400039779_000 | computation | Reference Data From Materials Project: {formula:LiV2F9,spaceGroup:P-1,id:mp-775357} |
| RD_358409792962_000 | computation | Reference Data From Materials Project: {formula:NdS2,spaceGroup:Fd-3m,id:mp-2537} |
| RD_358415418005_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_245340088496_000 and ClusterEnergyAndForces_3atom_Si__TE_245340088496_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_358420574220_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P2_1/c,id:mp-774306} |
| RD_358459173511_000 | computation | Reference Data From Materials Project: {formula:LaNiSb,spaceGroup:P6_3/mmc,id:mp-9235} |
| RD_358464153122_000 | computation | Reference Data From Materials Project: {formula:TiMnFe(PO4)3,spaceGroup:R3c,id:mp-744014} |
| RD_358465894376_000 | computation | Reference Data From Materials Project: {formula:LiVCrO4,spaceGroup:Imcm,id:mp-774098} |
| RD_358480273948_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:P4_322,id:mp-780087} |
| RD_358492451537_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/m,id:mp-559360} |
| RD_358511221069_000 | computation | Reference Data From Materials Project: {formula:Cu8NO11,spaceGroup:Fm2m,id:mp-676599} |
| RD_358525910726_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSn,spaceGroup:Fm-3m,id:mp-11490} |
| RD_358542519128_000 | computation | Reference Data From Materials Project: {formula:ThMnSe3,spaceGroup:Cmcm,id:mp-11778} |