[{"id": "7d83a018b0fddff199d8f649dcf65416d5f1fc5a959b49b91b758c6c74d0ff49", "variable": "MeanFreeDisplacement[bte_solver=direct_inverse]", "material": "(10,0) SWCNT", "conditions": {"T": 300, "statistics": "classical", "descriptor": "longest phonon mean free path"}, "value": 0.9, "units": "mm", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:cnt-2021-barbalinardo", "detail": "\"the longest mean free\npaths, which are 6 mm (QM) and 0.9 mm (classical)\" (p. 3). G. Barbalinardo, Z. Chen, H. Dong, Z. Fan, D. Donadio, Phys. Rev. Lett. 127, 025902 (2021), arXiv:2103.10633"}, "node_uid": "b24a26725f5641ffb16720514a7fdb23bf03304ce0d51c9f39501d1c8c009b6c"}, {"id": "afad4f55f0e5d603ecef830e1da5c53d1da757f77e414f436b7e99a8e7ee1039", "variable": "MeanFreeDisplacement[bte_solver=direct_inverse]", "material": "(10,0) SWCNT", "conditions": {"T": 300, "statistics": "quantum", "descriptor": "longest phonon mean free path"}, "value": 6.0, "units": "mm", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:cnt-2021-barbalinardo", "detail": "\"the longest mean free\npaths, which are 6 mm (QM) and 0.9 mm (classical)\" (p. 3). G. Barbalinardo, Z. Chen, H. Dong, Z. Fan, D. Donadio, Phys. Rev. Lett. 127, 025902 (2021), arXiv:2103.10633"}, "node_uid": "b24a26725f5641ffb16720514a7fdb23bf03304ce0d51c9f39501d1c8c009b6c"}, {"id": "7973438d7fa33af38bbd4d7764539d20a477555c2333a7ec6086059c3e14c38a", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "(10,0) SWCNT", "conditions": {"T": 300, "statistics": "classical", "method": "ALD exact BTE"}, "value": 3190.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:cnt-2021-barbalinardo", "detail": "\"The classical limit at 300 K gives \u03bacl = 3190 Wm\u22121K\u22121\" (p. 2). G. Barbalinardo, Z. Chen, H. Dong, Z. Fan, D. Donadio, Phys. Rev. Lett. 127, 025902 (2021), arXiv:2103.10633"}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "3acc523609e8324facdaf37bcccae1d61792d3cf5fef8f0d2953997c0ae89266", "variable": "MassDensity", "material": "a-Si", "conditions": {"ensemble": "NVT", "note": "fixed density in the NVT ensemble"}, "value": 2.32, "units": "g/cm3", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:amorphous-alloys-2020-lundgren", "detail": "\"in the NVT ensemble at the fixed density of 2.32 g/cm3\" (p. 2). N. W. Lundgren, G. Barbalinardo, D. Donadio, \"Mode Localization and Suppressed Heat Transport in Amorphous Alloys\", Phys. Rev. B 103, 024204 (2021), arXiv:2011.08318"}, "node_uid": "24749d8ecb8f22bd0931e83ebdc540a6cb0753bd4f3a611f142b31050353d42d"}, {"id": "4e37027fab859acf2057aecae51a2d77b1b247a1143bf76dffb0b5294e9b9c92", "variable": "MassDensity", "material": "a-Si", "conditions": {"T": 300, "method": "GAP MD melt-quench"}, "value": 2.3, "units": "g/cm3", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:qhgk-2019-isaeva", "detail": "a cubic simulation box with a density of 2.3 g/cm3 (p. 10). L. Isaeva, G. Barbalinardo, D. Donadio, S. Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nat. Commun. 10, 3853 (2019), doi:10.1038/s41467-019-11572-4, arXiv:1904.02255."}, "node_uid": "24749d8ecb8f22bd0931e83ebdc540a6cb0753bd4f3a611f142b31050353d42d"}, {"id": "e57bb58c8d6d323c8db1922501678c4b51a12f1261fd3c0601578687754dfac5", "variable": "ThermalConductivity[transport_model=green_kubo]", "material": "a-Si", "conditions": {"T": 50, "method": "equilibrium MD (Green-Kubo)", "system": "13824-atom model"}, "value": 0.25, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:qhgk-2019-isaeva", "detail": "to the 13824 model (\u03ba = 0.25 Wm\u22121K \u22121 (p. 6). L. Isaeva, G. Barbalinardo, D. Donadio, S. Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nat. Commun. 10, 3853 (2019), doi:10.1038/s41467-019-11572-4, arXiv:1904.02255. (at 50 K; the 13824-atom model is not converged at 50 K and below)."}, "node_uid": "25dc9f7af8aec52efb6be16b7b7c76f8334b03056f8838c3ff432fdad8482fb6"}, {"id": "01c992bc17b0d51bc2da4eac8711d151b8ac9034e8d49b17bb5d3072877a027a", "variable": "ThermalConductivity[transport_model=green_kubo]", "material": "a-Si", "conditions": {"T": 50, "method": "equilibrium MD (Green-Kubo)", "system": "1728-atom model"}, "value": 0.027, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:qhgk-2019-isaeva", "detail": "from the 1728-atom model (\u03ba = 0.027 Wm\u22121K \u22121 ) (p. 6). L. Isaeva, G. Barbalinardo, D. Donadio, S. Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nat. Commun. 10, 3853 (2019), doi:10.1038/s41467-019-11572-4, arXiv:1904.02255."}, "node_uid": "25dc9f7af8aec52efb6be16b7b7c76f8334b03056f8838c3ff432fdad8482fb6"}, {"id": "27e1b4146eb4cc78498d6393fa6d1822aac9518468cdd03c60c9e55c85574fdd", "variable": "ThermalConductivity[transport_model=qhgk]", "material": "a-Si", "conditions": {"T": "room temperature"}, "value": 2.2, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:amorphous-alloys-2020-lundgren", "detail": "\"starting from\na reference \u03ba = 2.2 W m\u22121 K\u22121for a-Si\" (p. 4). N. W. Lundgren, G. Barbalinardo, D. Donadio, Phys. Rev. B 103, 024204 (2021), arXiv:2011.08318"}, "node_uid": "8932e3cbadef74a82802b43fd1d25328cb40e6136c90df3b6a4a998e77f9567b"}, {"id": "4c95293feed64559d1cba4c96332ebc2a5b53ff57f5aa541dcb8cf4055d27498", "variable": "ThermalConductivity", "material": "BN (P42/mnm)", "conditions": {"component": "zz", "scattering": "3-phonon", "method": "DFT, full LBTE solution"}, "value": 1023.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kappa-limit-2025-donadio", "detail": "\"BN mp-13151 P42/mnm 0.18 451 451 1023 A\" (Table 1, p. 8; A: 3-phonon scattering). Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning (D. Donadio group), arXiv:2503.11568"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "ab0da9ec11b99b44b3c942c609a8aee24b83240955d2c029c5d05dfa34dbe84c", "variable": "MolarHeatCapacity", "material": "C21H24O4 (DGEBA)", "conditions": {"T": "300 K", "phase": "gas", "approximation": "harmonic (RRHO)", "model": "GFN2-xTB", "code": "xtb 6.7.1", "n_imaginary": 0, "smiles": "CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1"}, "value": 397.7, "units": "J/(K mol)", "uncertainty": null, "source": {"kind": "simulation", "ref": "materialscodegraph-dgeba-cp300-gfn2", "detail": "Gas-phase harmonic (rigid-rotor harmonic-oscillator) molar heat capacity of the DGEBA monomer at 300 K from GFN2-xTB (xtb 6.7.1) frequencies with no imaginary modes; an 8 J/(K mol) tolerance covers drift of the low-frequency modes across xtb versions."}, "node_uid": "4fa2d8e16bde42f794f150f5d149e5d645d63f7ddaac59cef79bd41771b13c17"}, {"id": "055156fb0a90fc4cf0211d5704c4eb5e4301c2ab54f30ff44e570830cfa4626a", "variable": "ReactionBarrier[construction=neb_mep]", "material": "C4H10 (butane)", "conditions": {"reaction": "butane_gauche_to_anti", "model": "MACE-OFF23-small", "n_images": 7, "fmax_neb": 0.02, "fmax_relax": 0.005, "converged": true, "periodic": false}, "value": 0.12280791644116062, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-neb-barrier-butane", "detail": "Gauche-to-anti forward barrier of butane, peak minus reactant along a converged 7-image CI-NEB minimum-energy path with MACE-OFF23-small, AtomisticSkills chem-neb-barrier example."}, "node_uid": "c922f2cfe105ec7d7fc5afd8eabcc0cc2e7adde25e2231272a4dd34493b4bd98"}, {"id": "e63f4de3a73a9a868ff0b54c94848e3af7993c9d9e74ad83309c81ad797fc823", "variable": "ReactionEnergy", "material": "C9H10O2 (glycidyl phenyl ether)", "conditions": {"T": "298.15 K", "reaction": "glycidyl phenyl ether + aniline -> 1-(phenylamino)-3-phenoxy-2-propanol", "normalization": "per_reaction_event", "quantity": "reaction enthalpy dH(298 K)", "dh298_kJ_per_mol": -106.3, "model": "GFN2-xTB", "code": "xtb 6.7.1", "phase": "gas"}, "value": -1.101722, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "materialscodegraph-cure-dh-gpe-aniline-gfn2", "detail": "Gas-phase reaction enthalpy at 298 K of the epoxide ring-opening cure step glycidyl phenyl ether + aniline -> 1-(phenylamino)-3-phenoxy-2-propanol, from GFN2-xTB (xtb 6.7.1) over conformer-searched global minima, -106.3 kJ/mol per reaction event."}, "node_uid": "a5736aa4760c27562f9e189829763a891b6fed83fe4a030a7e306b8d909d825c"}, {"id": "c9de95163fd69a7672036f13a983faf560b8265880262c9b554809853a717888", "variable": "ReactionEnergy", "material": "C9H10O2 (glycidyl phenyl ether)", "conditions": {"T": "298.15 K", "reaction": "glycidyl phenyl ether + methylamine -> 1-(methylamino)-3-phenoxy-2-propanol", "normalization": "per_reaction_event", "quantity": "reaction enthalpy dH(298 K)", "dh298_kJ_per_mol": -116.1, "model": "GFN2-xTB", "code": "xtb 6.7.1", "phase": "gas"}, "value": -1.203292, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "materialscodegraph-cure-dh-gpe-methylamine-gfn2", "detail": "Gas-phase reaction enthalpy at 298 K of the epoxide ring-opening cure step glycidyl phenyl ether + methylamine -> 1-(methylamino)-3-phenoxy-2-propanol, from GFN2-xTB (xtb 6.7.1) over conformer-searched global minima, -116.1 kJ/mol per reaction event."}, "node_uid": "a5736aa4760c27562f9e189829763a891b6fed83fe4a030a7e306b8d909d825c"}, {"id": "54cb4840bfed9a056ecc4018dd63fd6b812a9933b43aaeda275e90e75355742a", "variable": "AdsorptionEnergy", "material": "CO on Cu (111)", "conditions": {"adsorbate": "CO", "facet": "(111)", "site": "ontop", "reference": "adslab - slab - adsorbate", "relaxation": "relax_bulk/slab/adsorbate all true, fmax 0.05"}, "value": -1.12, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-surface-adsorption-CO-Cu111", "detail": "Adsorption energy of CO at the most stable (on-top) site of Cu(111), E(adslab) - E(slab) - E(CO), from matcalc AdsorptionCalc with a machine-learned potential, AtomisticSkills mat-surface-adsorption example."}, "node_uid": "949582fba59372799c672b38510bd07f2e733f8bd6e63887b9728a672b1c5b25"}, {"id": "b6ec2242e24d4982fde2cfab2abfae0a5061628c64a13c390488b2446240cc3f", "variable": "SurfaceEnergy", "material": "Cu (100)", "conditions": {"facet": "(100)", "model": "CHGNet-MatPES-r2SCAN", "lattice": "fcc"}, "value": 1.45, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-surface-energy-Cu", "detail": "Surface energy of the Cu (100) facet from a symmetric slab, gamma = (E_slab - N E_bulk)/(2A), with CHGNet-MatPES-r2SCAN, AtomisticSkills mat-surface-energy example."}, "node_uid": "306384aed4a1204fb7ca2347729de8d1816fa5fc32f4855a5d5f56a4d0fc1ddf"}, {"id": "254f62cd2b332692c2d60f777c62f6fb7f1bce3b78d0444c0432753e2a099e79", "variable": "SurfaceEnergy", "material": "Cu (110)", "conditions": {"facet": "(110)", "model": "CHGNet-MatPES-r2SCAN", "lattice": "fcc"}, "value": 1.55, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-surface-energy-Cu", "detail": "Surface energy of the Cu (110) facet from a symmetric slab, gamma = (E_slab - N E_bulk)/(2A), with CHGNet-MatPES-r2SCAN, AtomisticSkills mat-surface-energy example."}, "node_uid": "306384aed4a1204fb7ca2347729de8d1816fa5fc32f4855a5d5f56a4d0fc1ddf"}, {"id": "601486868a60bf63156b027335198aad92f43bf32c6e358aea75c82f6b5a28fb", "variable": "SurfaceEnergy", "material": "Cu (111)", "conditions": {"facet": "(111)", "model": "CHGNet-MatPES-r2SCAN", "lattice": "fcc"}, "value": 1.3, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-surface-energy-Cu", "detail": "Surface energy of the Cu (111) facet from a symmetric slab, gamma = (E_slab - N E_bulk)/(2A), with CHGNet-MatPES-r2SCAN, AtomisticSkills mat-surface-energy example."}, "node_uid": "306384aed4a1204fb7ca2347729de8d1816fa5fc32f4855a5d5f56a4d0fc1ddf"}, {"id": "24bbc080ca780e87546cb3000ea67fc25c3ddf1cfb0d6efd01b4a8d61d00dc49", "variable": "BulkModulus", "material": "Cu", "conditions": {"average": "VRH", "model": "MACE-OMAT-0-small"}, "value": 145.85, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-elasticity-Cu", "detail": "Voigt-Reuss-Hill bulk modulus of Cu from the elastic tensor computed with MACE-OMAT-0-small, AtomisticSkills mat-elasticity example."}, "node_uid": "c0a13e64c02811f49b951271c894373267937676e0c657fc9ef09fac72558ced"}, {"id": "461750885a09213ecaf6d965e4e7dc7b885f352ae5da3e58eccc1d2a4df7358c", "variable": "PoissonRatio", "material": "Cu", "conditions": {"from": "VRH moduli", "model": "MACE-OMAT-0-small"}, "value": 0.34217507884737186, "units": "dimensionless", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-elasticity-Cu", "detail": "Poisson's ratio of Cu, nu = (3B-2G)/(6B+2G) over the Voigt-Reuss-Hill moduli from MACE-OMAT-0-small, AtomisticSkills mat-elasticity example."}, "node_uid": "e95ba3f5810f8554656c148dae26520cf3258cace0b951dd75e69ee8c552c132"}, {"id": "0e8041c7b2051506522f1b6fff5ccee70ac0eeec8417fe9d80a53208344f117f", "variable": "ShearModulus", "material": "Cu", "conditions": {"average": "VRH", "model": "MACE-OMAT-0-small"}, "value": 51.45, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-elasticity-Cu", "detail": "Voigt-Reuss-Hill shear modulus of Cu from the elastic tensor computed with MACE-OMAT-0-small, AtomisticSkills mat-elasticity example."}, "node_uid": "1ab85488c90143e38b94e27f93ab96571f381e7b09d507fa7a38216ffd34c5ec"}, {"id": "1f5ea8bf4ccf0cf644e57637cb22e51d6ca7e2e27b7fd61a43127bc5e2796493", "variable": "GrainBoundaryEnergy", "material": "Cu Sigma13 [001] tilt", "conditions": {"sigma": 13, "tilt_angle_deg": 22.6199, "rotation_axis": "[001]", "n_atoms": 206, "interface_area_A2": 23.8402, "model": "TensorNet-MatPES-r2SCAN-v2025.1-PES", "lattice": "fcc"}, "value": 0.7759, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-grain-boundary-Cu", "detail": "Cu [001]-tilt grain-boundary energy, gamma_GB = (E_GB - N E_bulk)/(2A), from a pymatgen coincidence-site-lattice slab relaxed at fixed cell with TensorNet-MatPES-r2SCAN, AtomisticSkills mat-grain-boundary example."}, "node_uid": "f81c9c7907dc4297e44624098da25bfd87c1654a4198853bb185891282c24528"}, {"id": "184784a97baef574b708b124dd8e575c6bdd130ad6f80c1fb98cc0cbb27752e3", "variable": "GrainBoundaryEnergy", "material": "Cu Sigma25 [001] tilt", "conditions": {"sigma": 25, "tilt_angle_deg": 16.2602, "rotation_axis": "[001]", "n_atoms": 396, "interface_area_A2": 32.4887, "model": "TensorNet-MatPES-r2SCAN-v2025.1-PES", "lattice": "fcc"}, "value": 0.7196, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-grain-boundary-Cu", "detail": "Cu [001]-tilt grain-boundary energy, gamma_GB = (E_GB - N E_bulk)/(2A), from a pymatgen coincidence-site-lattice slab relaxed at fixed cell with TensorNet-MatPES-r2SCAN, AtomisticSkills mat-grain-boundary example."}, "node_uid": "f81c9c7907dc4297e44624098da25bfd87c1654a4198853bb185891282c24528"}, {"id": "31f2a820847e7a51895985cf5c6e3dfead4383e2f29db75da21cb1ff7406167b", "variable": "GrainBoundaryEnergy", "material": "Cu Sigma5 [001] tilt", "conditions": {"sigma": 5, "tilt_angle_deg": 36.8699, "rotation_axis": "[001]", "n_atoms": 78, "interface_area_A2": 15.607, "model": "TensorNet-MatPES-r2SCAN-v2025.1-PES", "lattice": "fcc"}, "value": 0.9768, "units": "J/m^2", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-grain-boundary-Cu", "detail": "Cu [001]-tilt grain-boundary energy, gamma_GB = (E_GB - N E_bulk)/(2A), from a pymatgen coincidence-site-lattice slab relaxed at fixed cell with TensorNet-MatPES-r2SCAN, AtomisticSkills mat-grain-boundary example."}, "node_uid": "f81c9c7907dc4297e44624098da25bfd87c1654a4198853bb185891282c24528"}, {"id": "e9b6e28edcd2e3d9a2d8aab66fc178d0f06a8161e7c30e0f682d6b88906b6376", "variable": "YoungsModulus", "material": "Cu", "conditions": {"from": "VRH moduli", "model": "MACE-OMAT-0-small"}, "value": 138.11, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-elasticity-Cu", "detail": "Young's modulus of Cu, E = 9BG/(3B+G) over the Voigt-Reuss-Hill moduli from MACE-OMAT-0-small, AtomisticSkills mat-elasticity example."}, "node_uid": "022d18213f7d63713ef4fddb484e1ae6d898873ce20377176013f620225637d8"}, {"id": "b13e25c6787b385f038dc27625126c29eb2db611237b680e0eae83067dd89e4e", "variable": "ThermalConductivity[effective_medium=nan,orientation=random]", "material": "DGEBA epoxy + 5 vol% GNP (reference formulation)", "conditions": {"km_W_per_mK": 0.2, "k11_W_per_mK": 1200, "k33_W_per_mK": 6, "d1_um": 5, "d3_um": 0.02, "G_MW_per_m2K": 25, "f": 0.05, "orientation": "random", "kapitza_radius_nm": 8.0}, "value": 1.2452, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "materialscodegraph", "detail": "Closed-form Nan effective-medium conductivity of the reference DGEBA epoxy with 5 vol% randomly oriented graphene nanoplatelets (matrix 0.2 W/(m K); platelet 1200 W/(m K) in plane and 6 W/(m K) through plane, 5 um wide and 0.02 um thick; interface conductance 25 MW/(m^2 K), Kapitza radius 8.0 nm), after C.-W. Nan, R. Birringer, D. R. Clarke, H. Gleiter, J. Appl. Phys. 81, 6692 (1997), with the spherical limit checked against D. P. H. Hasselman, L. F. Johnson, J. Compos. Mater. 21, 508 (1987)."}, "node_uid": "8cee68745e003909cd8e65688628af53a35c0803ace3f330394bbf0edf338d7b"}, {"id": "c4d0d34234436f3a82ced48c3cb5026b956fdf3edc1cd0e7d2542e99dbe818b2", "variable": "BondDissociationEnergy", "material": "ethanol C(0)-C(1)", "conditions": {"smiles": "CCO", "bond": "C(0)-C(1)", "bond_idx": 0, "frag1_formula": "CH3", "frag2_formula": "CH3O", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 4.510848557032659, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond0", "detail": "Homolytic bond dissociation energy of ethanol bond C(0)-C(1), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "95dd47429f2d8bd8c39a5871be180e2883631bf107d278e3cd6c3f8cf9968a4f", "variable": "BondDissociationEnergy", "material": "ethanol C(0)-H(3)", "conditions": {"smiles": "CCO", "bond": "C(0)-H(3)", "bond_idx": 2, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 5.067639029695783, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond2", "detail": "Homolytic bond dissociation energy of ethanol bond C(0)-H(3), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "258d5e0df79fd84038740e83e1134356ff3adf74ba9c34022532ce229b535631", "variable": "BondDissociationEnergy", "material": "ethanol C(0)-H(4)", "conditions": {"smiles": "CCO", "bond": "C(0)-H(4)", "bond_idx": 3, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 5.07324763388533, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond3", "detail": "Homolytic bond dissociation energy of ethanol bond C(0)-H(4), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "ad89d1c2de514d0105e98e29e3d4ca08116729e013f1fb1d746c3cc2f22efed6", "variable": "BondDissociationEnergy", "material": "ethanol C(0)-H(5)", "conditions": {"smiles": "CCO", "bond": "C(0)-H(5)", "bond_idx": 4, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 5.100016565212172, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond4", "detail": "Homolytic bond dissociation energy of ethanol bond C(0)-H(5), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "fc25cfd082e1f2984e5e9d0e059b1de41c35b6df45776153100a3c996b5d7c4c", "variable": "BondDissociationEnergy", "material": "ethanol C(1)-H(6)", "conditions": {"smiles": "CCO", "bond": "C(1)-H(6)", "bond_idx": 5, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 4.5318104294292425, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond5", "detail": "Homolytic bond dissociation energy of ethanol bond C(1)-H(6), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "482f02cb8565c3884e4d91528b576124193b29f70a10decd6c9df81c473b930f", "variable": "BondDissociationEnergy", "material": "ethanol C(1)-H(7)", "conditions": {"smiles": "CCO", "bond": "C(1)-H(7)", "bond_idx": 6, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 4.530632647774837, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond6", "detail": "Homolytic bond dissociation energy of ethanol bond C(1)-H(7), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "a139a920504b53fe20b078bd62051f820b5851d57ed6d8e575550d800f53c1d5", "variable": "BondDissociationEnergy", "material": "ethanol C(1)-O(2)", "conditions": {"smiles": "CCO", "bond": "C(1)-O(2)", "bond_idx": 1, "frag1_formula": "C2H5", "frag2_formula": "HO", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 3.6396048158576377, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond1", "detail": "Homolytic bond dissociation energy of ethanol bond C(1)-O(2), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "5577b928bc17fadf4a23069aedf2c93904bca9ba7fe5380935af65d4a0b6a08e", "variable": "BondDissociationEnergy", "material": "ethanol O(2)-H(8)", "conditions": {"smiles": "CCO", "bond": "O(2)-H(8)", "bond_idx": 7, "frag1_formula": "C2H5O", "frag2_formula": "H", "cleavage": "homolytic", "model": "MACE-OFF23-small", "fmax": 0.01}, "value": 4.679177913207241, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-chem-bond-dissociation-ethanol-bond7", "detail": "Homolytic bond dissociation energy of ethanol bond O(2)-H(8), E(A.) + E(B.) - E(A-B) with MACE-OFF23-small fragment energies, AtomisticSkills chem-bond-dissociation example."}, "node_uid": "bf0f65e5f725c4d82321504f06db3610ce8e9d4d2041bf01dbcc9a1a02cfd191"}, {"id": "cc1b4d8804593b4b35932be3ebd37012d76201f536f94948ddcf29743bfcad17", "variable": "MagneticMoment", "material": "Fe (bcc)", "conditions": {"site": "atom 0", "functional": "PBE (MPStaticSet)", "cell": "2-atom bcc Fe2"}, "value": 2.15, "units": "mu_B", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-magnetic-density-Fe", "detail": "Site magnetic moment of bcc Fe from a spin-polarized PBE static calculation on the 2-atom cell, AtomisticSkills mat-magnetic-density example."}, "node_uid": "1423a9b16e18881e4388fee44f536891a6295aaa6e0fc3775bbbe89ee480847a"}, {"id": "28c68638ec692bafde20141cf54ec587c23fbb5f035fee82d9080aa84e98010e", "variable": "ThermalConductivity", "material": "Ge", "conditions": {"T": "300 K", "isotopes": "natural abundance", "sample": "bulk single crystal"}, "value": 60.2, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "measurement", "ref": "glassbrenner-slack-1964", "detail": "Glassbrenner and Slack, Phys. Rev. 134, A1058 (1964), doi:10.1103/PhysRev.134.A1058; steady-state measurement, bulk single crystal, natural isotopic abundance [MIGRATED 2026-07-12 to the method-neutral ThermalConductivity node: a measurement reports the observable, not a solver route.]"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "afe06eb2e5aa2cff349ccd73ecf2d32bf3eada6587ebe3e37f94a0afc150fad9", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Ge", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Ge.tersoff", "supercell_fc2": "4x4x4", "supercell_fc3": "3x3x3"}, "value": 15.276, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "Germanium thermal conductivity at 300 K from a kALDo direct-inversion BTE run with the Mahdizadeh and Akhlamadi (2017) Tersoff parameters for Ge, finite-difference second-order (4x4x4 supercell) and third-order (3x3x3 supercell) force constants and an 8x8x8 q-point mesh (the absolute value is far below the measured 60.2 W/(m K), and which choice sets it, the parameter set, the mesh or the broadening, is not established)."}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "f5ace695c098c09bcaf808d996e3738895021111f4bd398f7aa00b3b2204280d", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Ge", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Ge.tersoff", "supercell_fc2": "4x4x4", "supercell_fc3": "3x3x3"}, "value": 13.332, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "Germanium thermal conductivity at 300 K from a kALDo RTA BTE run with the Mahdizadeh and Akhlamadi (2017) Tersoff parameters for Ge, finite-difference second-order (4x4x4 supercell) and third-order (3x3x3 supercell) force constants and an 8x8x8 q-point mesh (the absolute value is far below the measured 60.2 W/(m K), and which choice sets it, the parameter set, the mesh or the broadening, is not established)."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "8cea03ca44c1ea906b281a1100a43ff57b1978dc103c1337f65ac7f5dc99d7b3", "variable": "ThermalConductivity", "material": "graphene (suspended SLG)", "conditions": {"T": "room temperature", "method": "Raman optothermal", "note": "paper prints ~5300 (approximate)"}, "value": 5300.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "measurement", "ref": "paper:graphene-kappa-2008-balandin", "detail": "\"up to ~5300 W/mK measured in this work \nfor graphene\" (p. 6). A. A. Balandin, S. Ghosh, W. Bao, I. Calizo, D. Teweldebrhan, F. Miao, C. N. Lau, Nano Lett. 8, 902 (2008), arXiv:0802.1367"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "3109205b59b15435e7298c5ca30713588fbb3a36d7359260bb68a3d270a1f313", "variable": "ActivationEnergy", "material": "LGPS", "conditions": {"T_range": "600-1000K", "potential": "MatPES-r2SCAN"}, "value": 0.152, "units": "eV", "uncertainty": 0.035, "source": {"kind": "simulation", "ref": "atomisticskills-mat-diffusion-analysis-LGPS", "detail": "Li-ion activation energy of LGPS from an Arrhenius fit of diffusivities from NVT molecular dynamics at 600 to 1000 K with the MatPES-r2SCAN potential, AtomisticSkills mat-diffusion-analysis example."}, "node_uid": "5d35f8f6975629291c51d432d3b137fb5bd92165706d37dbab71366a4714b71d"}, {"id": "1ea69bc905887a007d9435251462056fa636bd09d4efe674c4ff837faba2c4cc", "variable": "ElectricalConductivity[carrier=ionic]", "material": "LGPS", "conditions": {"T": "300K (extrapolated)", "potential": "MatPES-r2SCAN", "haven_ratio": "1", "method": "nernst_einstein"}, "value": 91.44, "units": "mS/cm", "uncertainty": 79.18, "source": {"kind": "simulation", "ref": "atomisticskills-mat-diffusion-analysis-LGPS", "detail": "Li-ion conductivity of LGPS at 300 K by the Nernst-Einstein relation (Haven ratio 1), extrapolated from the Arrhenius fit of 600 to 1000 K MatPES-r2SCAN molecular dynamics, AtomisticSkills mat-diffusion-analysis example."}, "node_uid": "3f5753096d30cc6741fe9c6fd5e247e9afbb87b94f5844ec233f9243345d3712"}, {"id": "212f8db0ffa4a018f3b7767cf503310a32f8a87325318936cc65d5d25bcfeae8", "variable": "ThermalExpansion", "material": "Li", "conditions": {"T": 300, "crystal": "BCC", "model": "TensorNet-MatPES-r2SCAN-v2025.1-PES", "eos": "vinet", "temp_range": "0-1000 K", "num_points": 101}, "value": -1.057843414e-05, "units": "1/K", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-qha-thermal-expansion-li", "detail": "Volumetric thermal expansion coefficient of bcc Li at 300 K in the quasi-harmonic approximation (matcalc QHACalc over phonopy, Vinet equation of state) with TensorNet-MatPES-r2SCAN, AtomisticSkills mat-qha-thermal-expansion example; negative near 300 K for this potential."}, "node_uid": "9b42f8aebb6099cdcd910a272a92208881b598688bac7830c3ae0a412152473e"}, {"id": "6efdcd0b24b08a41389fc080a5673ffcf129753534d319631de2507f1ace6ea1", "variable": "EnergyAboveHull", "material": "Li2O (mp-1960)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "hull": "Li-O chemical system (Materials Project)"}, "value": 0.0, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-phase-diagram-Li2O", "detail": "Energy above the Li-O convex hull of Li2O (mp-1960), zero (stable), from Materials Project GGA+U energies, AtomisticSkills mat-phase-diagram example."}, "node_uid": "910d47d67a7308728e2f7d211a08c1590239c7b802cd75128f00cd103a719b84"}, {"id": "a65dd7bf12226f61947778ac2d7cd3b091439f6e10185db87e64bde76bfed7d7", "variable": "FormationEnergy", "material": "Li2O (mp-1960)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "references": "Materials Project elemental"}, "value": -2.061597913888889, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-phase-diagram-Li2O", "detail": "Formation energy per atom of Li2O (mp-1960) against Materials Project elemental references (GGA+U), AtomisticSkills mat-phase-diagram example."}, "node_uid": "a385b7ca981904ab5d82176557d453cea4995164adfa22a6ca195e1dfcd815d5"}, {"id": "caed5c8fba6c99711e605a2db9e04f77390b6375151b97d7cef1244e5cb0e799", "variable": "BandGap", "material": "Li2S (mp-1153)", "conditions": {"thermo": "GGA+U", "gap_type": "Kohn-Sham", "polymorph": "ground state"}, "value": 3.3862, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Kohn-Sham band gap of Li2S (mp-1153) from the Materials Project summary (GGA/GGA+U), retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "7164425d1695208e46171b5030c938c3545c180b57018d51748d0507f9f08135"}, {"id": "d8bf3a791a463caaa77f90d04b473e3baededf97a766a4f176992f5ff7f37388", "variable": "EnergyAboveHull", "material": "Li2S (mp-1153)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "hull": "Li-S chemical system (Materials Project)"}, "value": 0.0, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Energy above the Materials Project Li-S convex hull of Li2S (mp-1153), zero (on the hull), retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "910d47d67a7308728e2f7d211a08c1590239c7b802cd75128f00cd103a719b84"}, {"id": "53047de2a646b86f4d22c4c59cb3f74417ffc220439cf9f5c131ac9685fbfb2b", "variable": "FormationEnergy", "material": "Li2S (mp-1153)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "references": "Materials Project elemental", "correction": "MP2020"}, "value": -1.503453288055556, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Formation energy per atom of Li2S (mp-1153) from the Materials Project summary, against fitted elemental references with MP2020 corrections, retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "a385b7ca981904ab5d82176557d453cea4995164adfa22a6ca195e1dfcd815d5"}, {"id": "6aa35a08e8a4dc6cf07d0763613edf980d048a16b21eb3004a652ec25d6854c6", "variable": "Voltage", "material": "LiFePO4", "conditions": {"working_ion": "Li", "reference": "vs Li/Li+", "model": "MACE-MH-1 matpes_r2scan"}, "value": 3.260441522078377, "units": "V", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-intercalation-voltage-LiFePO4", "detail": "Average Li intercalation voltage of LiFePO4 against Li/Li+, -(E_full - E_empty - n mu_Li)/n with the MACE-MH-1 matpes_r2scan model, AtomisticSkills mat-intercalation-voltage example."}, "node_uid": "26831a0aabc3508a944405ec2fd763a0637abeeac1ed3d87df64c27392d638f4"}, {"id": "caf748bed7d63b03becaddde4c78794119a9a41614e5c808aadba338be100e18", "variable": "BandGap", "material": "LiS4 (mp-995393)", "conditions": {"thermo": "GGA+U", "gap_type": "Kohn-Sham", "polymorph": "ground state"}, "value": 2.1989, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Kohn-Sham band gap of LiS4 (mp-995393) from the Materials Project summary (GGA/GGA+U), retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "7164425d1695208e46171b5030c938c3545c180b57018d51748d0507f9f08135"}, {"id": "1ff67c649882b94d3f41bb8d663d98ecbae0d734ad458312749958ac7a3ea2d6", "variable": "EnergyAboveHull", "material": "LiS4 (mp-995393)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "hull": "Li-S chemical system (Materials Project)"}, "value": 0.0, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Energy above the Materials Project Li-S convex hull of LiS4 (mp-995393), zero (on the hull), retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "910d47d67a7308728e2f7d211a08c1590239c7b802cd75128f00cd103a719b84"}, {"id": "1e797624fca50f7d2356c7583ae6cb294233b74920013c9af3ac3bbf969f91ff", "variable": "FormationEnergy", "material": "LiS4 (mp-995393)", "conditions": {"thermo": "GGA+U", "polymorph": "ground state", "references": "Materials Project elemental", "correction": "MP2020"}, "value": -0.612184769666665, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-db-mp", "detail": "Formation energy per atom of LiS4 (mp-995393) from the Materials Project summary, against fitted elemental references with MP2020 corrections, retrieved by the AtomisticSkills mat-db-mp example."}, "node_uid": "a385b7ca981904ab5d82176557d453cea4995164adfa22a6ca195e1dfcd815d5"}, {"id": "218cb0585ac0ba70f5a179342ee36ab11a1bbac63e3095951c9a307cf7ee0b34", "variable": "ReactionEnergy", "material": "LiZnPO4", "conditions": {"T": "1000K", "reaction": "Li2O + Zn2P2O7 -> 2 LiZnPO4", "normalization": "per_reaction_atom", "energies": "GibbsComputedEntry (Bartel-SISSO, MP-derived)"}, "value": -0.19483286931628915, "units": "eV/atom", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-reaction-network-LiZnPO4", "detail": "Reaction free energy per atom of Li2O + Zn2P2O7 -> 2 LiZnPO4 at 1000 K from reaction-network, with Bartel SISSO Gibbs corrections on Materials Project energies, AtomisticSkills mat-reaction-network example."}, "node_uid": "a5736aa4760c27562f9e189829763a891b6fed83fe4a030a7e306b8d909d825c"}, {"id": "b251628fce75e78c6deda60723ebccba2215186ea1ad826855a17929b0f8d034", "variable": "WorkFunction", "material": "MoS2 (oxygen-plasma treated)", "conditions": {"method": "UPS, He I 21.22 eV, 45 degree take-off, -7 V sample bias", "note": "the paper does not state which MoS2 sample or plasma recipe the UPS spectra used; its devices use 10 W, 10 sccm, 2 to 20 s"}, "value": 3.94, "units": "eV", "uncertainty": null, "source": {"kind": "measurement", "ref": "paper:memtransistor-2025-hou", "detail": "\"Ultraviolet photoelectron spectroscopy (UPS) analysis shows a shift in the work function, correlating with the Schottky barrier height modification from 3.38 eV to 3.94 eV\" (Fig. 3j caption, p. 5). X. Hou, W. Zhang, S. Duan, T. Jin, X. Geng, M. Lin, Y. Cai, J. Mao, Y. Luo, J. Zhu, J. Lin, W. Chen, Nat. Commun. 16, 9506 (2025), doi:10.1038/s41467-025-64579-5 [NOTE: 3.94 eV is the value after the oxygen-plasma treatment. The caption calls the change a barrier modification, but the two values are UPS work functions: a barrier cannot exceed the about 1.8 eV gap the paper measures by STS (Fig. 3e), and the main text gives their 0.56 eV difference as the barrier between oxidized and pristine MoS2 (p. 3). The difference also cancels any offset common to the two cutoffs. UPS used He I light (21.22 eV) at a 45 degree take-off angle with the sample at -7 V (Methods, p. 10). The paper does not say which MoS2 sample or plasma recipe the UPS spectra used. Quoted text stays with its rights holders; the article is CC BY-NC-ND 4.0.]"}, "node_uid": "bb5595d7a9f8f599458906c16f1b5ad255d70e7dc4a2001e54c626da2fc0ca70"}, {"id": "d50204976f454cb5693a828ed63497fb1ee32449850aa16f2e67ed27e15b0103", "variable": "WorkFunction", "material": "MoS2 (pristine)", "conditions": {"method": "UPS, He I 21.22 eV, 45 degree take-off, -7 V sample bias", "note": "the paper does not state which MoS2 sample the UPS spectra used"}, "value": 3.38, "units": "eV", "uncertainty": null, "source": {"kind": "measurement", "ref": "paper:memtransistor-2025-hou", "detail": "\"Ultraviolet photoelectron spectroscopy (UPS) analysis shows a shift in the work function, correlating with the Schottky barrier height modification from 3.38 eV to 3.94 eV\" (Fig. 3j caption, p. 5). X. Hou, W. Zhang, S. Duan, T. Jin, X. Geng, M. Lin, Y. Cai, J. Mao, Y. Luo, J. Zhu, J. Lin, W. Chen, Nat. Commun. 16, 9506 (2025), doi:10.1038/s41467-025-64579-5 [NOTE: 3.38 eV is the value before the oxygen-plasma treatment. The caption calls the change a barrier modification, but the two values are UPS work functions: a barrier cannot exceed the about 1.8 eV gap the paper measures by STS (Fig. 3e), and the main text gives their 0.56 eV difference as the barrier between oxidized and pristine MoS2 (p. 3). The difference also cancels any offset common to the two cutoffs. UPS used He I light (21.22 eV) at a 45 degree take-off angle with the sample at -7 V (Methods, p. 10). The paper does not say which MoS2 sample the UPS spectra used. Quoted text stays with its rights holders; the article is CC BY-NC-ND 4.0.]"}, "node_uid": "bb5595d7a9f8f599458906c16f1b5ad255d70e7dc4a2001e54c626da2fc0ca70"}, {"id": "4eaa9f67e1551078fc31a49d1904d6601e53e81cca877d88bc48962cdecd35c9", "variable": "ThermalConductivity", "material": "PtSe2 (bulk)", "conditions": {"T": "room temperature", "direction": "cross-plane", "method": "first-principles BTE (solver unstated: the paper does not say RTA or full solution, so the value sits on the neutral node)"}, "value": 2.84, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:ptse2-2021-donadio", "detail": "\"Our first-principles BTE calculations give kz = 2.84 Wm-1K-1 and kr = 39.0 Wm-1K-1\" (p. 13). Phonon dynamics and thermal conductivity of PtSe2 thin films (D. Donadio group and collaborators), arXiv:2111.13395"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "adab238871da2faabd702e3709b9973b474c4ef36eb26bf41d016e0200596c81", "variable": "ThermalConductivity", "material": "PtSe2 (bulk)", "conditions": {"T": "room temperature", "direction": "in-plane", "method": "first-principles BTE (solver unstated: the paper does not say RTA or full solution, so the value sits on the neutral node)"}, "value": 39.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:ptse2-2021-donadio", "detail": "\"Our first-principles BTE calculations give kz = 2.84 Wm-1K-1 and kr = 39.0 Wm-1K-1\" (p. 13). Phonon dynamics and thermal conductivity of PtSe2 thin films (D. Donadio group and collaborators), arXiv:2111.13395"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "f66d2771258e26566f08d5f26e3471de04f87f88c7ff32ed75ce4cefc6c5ff9c", "variable": "ThermalConductivity", "material": "PtSe2 (bulk)", "conditions": {"T": "room temperature", "direction": "in-plane", "method": "FDTR"}, "value": 41.4, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "measurement", "ref": "paper:ptse2-2021-donadio", "detail": "\"and kr \u2248 41.4 Wm-1K-1\" (p. 13). Phonon dynamics and thermal conductivity of PtSe2 thin films (D. Donadio group and collaborators), arXiv:2111.13395"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "1d09d1194ded8199e7e935273cc0b56c246ba194b7a86411fe8ea46d6829eeb1", "variable": "BulkModulus", "material": "Si", "conditions": {"route": "birch_murnaghan_eos", "n_points": 7, "max_abs_strain": 0.08, "model": "MACE-OMAT-0-small"}, "value": 96.42681590768773, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "atomisticskills-mat-equation-of-state-Si", "detail": "Bulk modulus of Si from a Birch-Murnaghan fit to seven energy-volume points (strain up to 8%) with matcalc EOSCalc and MACE-OMAT-0-small, AtomisticSkills mat-equation-of-state example."}, "node_uid": "c0a13e64c02811f49b951271c894373267937676e0c657fc9ef09fac72558ced"}, {"id": "4a27ef127bf5ee8609bab88e5d86efe97d5862615b4672d6a648135ee19423ed", "variable": "BulkModulus", "material": "Si (diamond)", "conditions": {"T": "300 K", "method": "PIMD+TDEP"}, "value": 84.1, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:quantum-elastic-2024-folkner", "detail": "\"300 133.6 59.4 64.3 84.1 153.7 134.1 97.0 53.4\" (table, p. 19). Elastic moduli and thermal conductivity of quantum materials at finite temperature (Folkner, Barbalinardo et al.), 2024 [NOTE: consistent with the map's contract_bulk_modulus identity, (C11 + 2 C12)/3 = (133.6 + 2*59.4)/3 = 84.1 GPa.]"}, "node_uid": "c0a13e64c02811f49b951271c894373267937676e0c657fc9ef09fac72558ced"}, {"id": "849a51f46c1d06cdecb9012bd6948e4a1e902920a95e7db3e9b15d49ce6bd59b", "variable": "ElasticConstants", "material": "Si (diamond)", "conditions": {"T": "300 K", "method": "PIMD+TDEP", "component": "C11"}, "value": 133.6, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:quantum-elastic-2024-folkner", "detail": "\"300 133.6 59.4 64.3 84.1 153.7 134.1 97.0 53.4\" (table, p. 19). Elastic moduli and thermal conductivity of quantum materials at finite temperature (Folkner, Barbalinardo et al.), 2024"}, "node_uid": "01043ab212fd87e4ba9493caf709ab9a7ccc86ec7a0047a0512af12eca1c391e"}, {"id": "d5b48c48ad46c6d77d2635615e665d4bec21f235eea9abfc71cc46d75127a45b", "variable": "ElasticConstants", "material": "Si (diamond)", "conditions": {"T": "300 K", "method": "PIMD+TDEP", "component": "C12"}, "value": 59.4, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:quantum-elastic-2024-folkner", "detail": "\"300 133.6 59.4 64.3 84.1 153.7 134.1 97.0 53.4\" (table, p. 19). Elastic moduli and thermal conductivity of quantum materials at finite temperature (Folkner, Barbalinardo et al.), 2024"}, "node_uid": "01043ab212fd87e4ba9493caf709ab9a7ccc86ec7a0047a0512af12eca1c391e"}, {"id": "04f7b3d283d91766aeb44e61f7ea2a0b80bdb8f160ddd1606f1b9da68ef2fe2e", "variable": "ElasticConstants", "material": "Si (diamond)", "conditions": {"T": "300 K", "method": "PIMD+TDEP", "component": "C44"}, "value": 64.3, "units": "GPa", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:quantum-elastic-2024-folkner", "detail": "\"300 133.6 59.4 64.3 84.1 153.7 134.1 97.0 53.4\" (table, p. 19). Elastic moduli and thermal conductivity of quantum materials at finite temperature (Folkner, Barbalinardo et al.), 2024"}, "node_uid": "01043ab212fd87e4ba9493caf709ab9a7ccc86ec7a0047a0512af12eca1c391e"}, {"id": "f735a05c14db39676b46e7f1100c55152afb7bf49cea79c9e1f61b8de075c619", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si (diamond)", "conditions": {"T": 300, "statistics": "quantum", "method": "direct inversion of scattering matrix", "q-grid": "19x19x19", "potential": "DFPT LDA"}, "value": 147.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "which gives \u03baQ,Inv = 147 Wm\u22121K\u22121 (p. 6). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "f4fbf41e4b1f0a2c21105ea6f747c964d7ff699ac849d25de6d1b648514e7136", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si (diamond)", "conditions": {"T": 300, "statistics": "quantum", "method": "RTA", "q-grid": "19x19x19", "potential": "DFPT LDA"}, "value": 140.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "as we get \u03baQ,RT A = 140 Wm\u22121K\u22121 (p. 6). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "9847667ca4d03e60db4b9e9a908d5fb80d7365876952940c217c93b1200f40fb", "variable": "Frequency", "material": "Si", "conditions": {"q": "Gamma", "branch": "optical triplet", "method": "DFPT 2x2x2 + matdyn", "pseudo": "Si_ONCV_PBE-1.2 (SG15)", "ecutwfc": "50 Ry"}, "value": 15.398, "units": "linear_THz (Gamma optical)", "uncertainty": null, "source": {"kind": "simulation", "ref": "qe", "detail": "Gamma optical phonon frequency of diamond Si at a = 5.431 \u00c5, 513.62 cm^-1, from Quantum ESPRESSO 7.5 DFPT on a 2x2x2 q grid over a shifted 8x8x8 k mesh, interpolated with matdyn (SG15 ONCV PBE pseudopotential, 50 Ry cutoff), within 0.4 cm^-1 of phonopy finite differences."}, "node_uid": "fa262448f625b62f5a8c6934518bb8ddc5d3a5a5ce69203b3e2f6b10b21cc4b8"}, {"id": "55ee996282a678f8e01cff39eb1973ca18f17440f6aa80662cff5dd6c32ebe1b", "variable": "ThermalConductivity", "material": "Si", "conditions": {"T": "300 K", "isotopes": "natural abundance", "sample": "bulk single crystal"}, "value": 156, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "measurement", "ref": "glassbrenner-slack-1964", "detail": "Glassbrenner and Slack, Phys. Rev. 134, A1058 (1964), doi:10.1103/PhysRev.134.A1058; steady-state measurement, bulk single crystal, natural isotopic abundance [MIGRATED 2026-07-12 to the method-neutral ThermalConductivity node: a measurement reports the observable, not a solver route.]"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "1ae3c1670196fdfa91a98f903229ae0e9bcc6802004eaafcee5a89164bcda723", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si", "conditions": {"T": 300, "statistics": "classical", "method": "direct inversion", "potential": "DFPT LDA"}, "value": 123.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "out \u03baCl,Inv =123 Wm\u22121K\u22121 with direct inversion (p. 6). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "f64affbf549a037ebe3396bfed9073dac91d481bdbc235d6c86b07e7759d40da", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si", "conditions": {"material": "Si", "lattice_constant_angstrom": 5.432, "supercell_fc": [3, 3, 3], "mesh": [5, 5, 5], "delta_shift_angstrom": 0.0001, "temperature_K": 300.0, "occupation": "quantum", "potential_file": "Si.tersoff", "potential_sha256": "52a93e90596829c57d54eef091de6215f1fac7ca15d57eac7568ddfdda26adfb", "code": "kaldo", "code_version": "2.2.1", "bte_solver": "direct_inverse"}, "value": 254.46618271513248, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "Silicon thermal conductivity at 300 K from a kALDo 2.2.1 direct-inversion BTE run with the Tersoff potential, a 3x3x3 force-constant supercell and a 5x5x5 q-point mesh, pinned as a conformance target."}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "52536963e2948545d8fae46d0c0131847cc524a58307a9aeab35ae7c9df56d1f", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Si.tersoff"}, "value": 26.908, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "direct inversion; Tersoff 1988 parameter set (Phys. Rev. B 37, 6991); 8x8x8 mesh (cross-code meaningful; the absolute value is far below published Tersoff conductivities, and which choice sets it, the parameter set, the mesh or the broadening, is not established)"}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "511df49ea9c1b03e3d68eec2f94922115b099ed6ebc693521164d147cc3b053d", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si", "conditions": {"temperature_K": 300.0, "mesh": [8, 8, 8], "supercell_fc2": [2, 2, 2], "supercell_fc3": [2, 2, 2], "lattice_constant_angstrom": 5.432, "displacement_distance_angstrom": 0.03, "potential_name": "Si.tersoff", "potential_sha256": "52a93e90596829c57d54eef091de6215f1fac7ca15d57eac7568ddfdda26adfb", "code": "phono3py", "code_version": "4.4.0", "bte_solver": "direct_inverse"}, "value": 379.91668348719395, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "phono3py", "detail": "Silicon thermal conductivity at 300 K from a phono3py 4.4.0 direct-solution LBTE run with the Tersoff potential, 2x2x2 supercells for both force-constant orders and an 8x8x8 q-point mesh, pinned as a conformance target."}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "e57d4c76b2b4957c97214dcb7e932438e9f9cf7e4a70dba612dc9d11d94d596f", "variable": "ThermalConductivity[bte_solver=direct_inverse]", "material": "Si", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Si.tersoff"}, "value": 24.301, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "phono3py", "detail": "LBTE; Tersoff 1988 parameter set (Phys. Rev. B 37, 6991); 8x8x8 mesh (cross-code meaningful; the absolute value is far below published Tersoff conductivities, and which choice sets it, the parameter set, the mesh or the broadening, is not established)"}, "node_uid": "a369d33e9643b9f8766b111cde72c44fbf34a13ae46dfab31e1afab1c2129ca9"}, {"id": "cf78f84bfaccee9ad11d69ee712723d5668bd8c3c748f7f70d9698976d095c41", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 600, "method": "lattice dynamics (RTA), classical limit", "supercell": "10x10x10", "forces": "FP-DFT"}, "value": 47.2, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:esfarjani-2011", "detail": "10x10x10 43 \u00b1 12 47.2 64 \u00b1 3 (p. 18). K. Esfarjani, G. Chen, H. T. Stokes, Heat transport in silicon from first-principles calculations, Phys. Rev. B 84, 085204 (2011), doi:10.1103/PhysRevB.84.085204, arXiv:1107.5288. kappa computed within the relaxation-time approximation (RTA); the paper's Eq. 17 and text state the conductivity is calculated within RTA, the iterative/full Boltzmann solution being attributed to Broido et al."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "eea89f6aca83a6113e43b1c9eb1cb146920d25da9b3ceda70a7dedc5a8dcb558", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 600, "method": "lattice dynamics (RTA), classical limit", "supercell": "7x7x7", "forces": "FP-DFT"}, "value": 32.67, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:esfarjani-2011", "detail": "7x7x7 37 \u00b1 10 32.67 64 \u00b1 3 (p. 18). K. Esfarjani, G. Chen, H. T. Stokes, Heat transport in silicon from first-principles calculations, Phys. Rev. B 84, 085204 (2011), doi:10.1103/PhysRevB.84.085204, arXiv:1107.5288. kappa computed within the relaxation-time approximation (RTA); the paper's Eq. 17 and text state the conductivity is calculated within RTA, the iterative/full Boltzmann solution being attributed to Broido et al."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "d3235e1cf70290d533c0f6de612b777a25558ed075a6fe81f1d368e1bca8be10", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 277, "method": "RTA, extrapolated to infinite k-mesh", "forces": "FP-DFT"}, "value": 166.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:esfarjani-2011", "detail": "shown with horizontal lines at 166 and 174 W/mK respectively. (p. 23). K. Esfarjani, G. Chen, H. T. Stokes, Heat transport in silicon from first-principles calculations, Phys. Rev. B 84, 085204 (2011), doi:10.1103/PhysRevB.84.085204, arXiv:1107.5288. kappa computed within the relaxation-time approximation (RTA); the paper's Eq. 17 and text state the conductivity is calculated within RTA, the iterative/full Boltzmann solution being attributed to Broido et al."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "635c671ff8a6b1d5bc8f93147b59bb7af3ebfdb46f01a120bafbd60d4d834430", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 300, "statistics": "classical", "method": "RTA", "potential": "DFPT LDA"}, "value": 118.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "\u03baCl,RT A =118 Wm\u22121K\u22121with RTA (p. 6). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "cd3e8c8fa89bfc1c34381be6a4a1681aecf834496e17ac271146cb7994c1dd0f", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"material": "Si", "lattice_constant_angstrom": 5.432, "supercell_fc": [3, 3, 3], "mesh": [5, 5, 5], "delta_shift_angstrom": 0.0001, "temperature_K": 300.0, "occupation": "quantum", "potential_file": "Si.tersoff", "potential_sha256": "52a93e90596829c57d54eef091de6215f1fac7ca15d57eac7568ddfdda26adfb", "code": "kaldo", "code_version": "2.2.1", "bte_solver": "rta"}, "value": 224.64189423095536, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "Silicon thermal conductivity at 300 K from a kALDo 2.2.1 RTA BTE run with the Tersoff potential, a 3x3x3 force-constant supercell and a 5x5x5 q-point mesh, pinned as a conformance target."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "04c6dbdb9b046aceefb0c7b44e4219574cb2259280bc6893c0180b620fbcea52", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Si.tersoff"}, "value": 19.46, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "kaldo", "detail": "RTA; Tersoff 1988 parameter set (Phys. Rev. B 37, 6991); 8x8x8 mesh (cross-code meaningful; the absolute value is far below published Tersoff conductivities, and which choice sets it, the parameter set, the mesh or the broadening, is not established)"}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "f178326416703c251fae934fed55999c7243b92ff6f4ae3f9babb34769f0e3c3", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"temperature_K": 300.0, "mesh": [8, 8, 8], "supercell_fc2": [2, 2, 2], "supercell_fc3": [2, 2, 2], "lattice_constant_angstrom": 5.432, "displacement_distance_angstrom": 0.03, "potential_name": "Si.tersoff", "potential_sha256": "52a93e90596829c57d54eef091de6215f1fac7ca15d57eac7568ddfdda26adfb", "code": "phono3py", "code_version": "4.4.0", "bte_solver": "rta"}, "value": 356.92188223189595, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "phono3py", "detail": "Silicon thermal conductivity at 300 K from a phono3py 4.4.0 RTA LBTE run with the Tersoff potential, 2x2x2 supercells for both force-constant orders and an 8x8x8 q-point mesh, pinned as a conformance target."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "c68baffc78904cfb92c7bec96deae5fe50d91b99c41aaf079ad3a3dad1a8a94c", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si", "conditions": {"T": 300, "mesh": "8x8x8", "potential": "Si.tersoff"}, "value": 16.735, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "phono3py", "detail": "RTA; Tersoff 1988 parameter set (Phys. Rev. B 37, 6991); 8x8x8 mesh (cross-code meaningful; the absolute value is far below published Tersoff conductivities, and which choice sets it, the parameter set, the mesh or the broadening, is not established)"}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "49e453ddab720797712dfaded59d681b0ab9b7325684665603aad975d75de95e", "variable": "TotalEnergy", "material": "Si", "conditions": {"pseudo": "Si_ONCV_PBE-1.2 (SG15)", "ecutwfc": "50 Ry", "k_mesh": "8x8x8 shifted", "code": "pw.x 7.5"}, "value": -15.76602463, "units": "Ry", "uncertainty": null, "source": {"kind": "simulation", "ref": "qe", "detail": "SCF total energy of the two-atom diamond Si cell at a = 5.431 \u00c5 (experimental, not relaxed) from Quantum ESPRESSO pw.x 7.5 with the SG15 ONCV PBE pseudopotential, a 50 Ry cutoff and a shifted 8x8x8 k mesh."}, "node_uid": "cf5a36298543de2027b173b757d38d80b38b66a85d2d3a56f55097e3da0e9a5e"}, {"id": "363151cae615e89fd4b663f333d0d8a86d367ae09bc17c78e0d557b30fb83845", "variable": "ZT", "material": "Si0.5Ge0.5 (1/r-correlated disorder)", "conditions": {"T": "1200 K", "disorder": "1/r correlation"}, "value": 1.9, "units": "dimensionless", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:sige-disorder-2024-donadio", "detail": "\"yields a theoretical maximum ZT of 1.9 at T = 1200 K\" (p. 9). Effects of colored disorder on the heat conductivity of SiGe alloys from first principles (D. Donadio group), 2024"}, "node_uid": "cf5879d2e17024fb396d83e19e71852f6cedf446fcf9d2feb81eb994e3e66e3a"}, {"id": "93d56a28e42c871bf1f6151fb0861252d959d4f85e97d3b5b9a6c42a5a066d48", "variable": "ZT", "material": "Si0.5Ge0.5 (1/r-correlated disorder)", "conditions": {"T": "700 K", "disorder": "1/r correlation"}, "value": 1.0, "units": "dimensionless", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:sige-disorder-2024-donadio", "detail": "\"ZT reaches the technologically critical value of 1 at T = 700 K\" (p. 9). Effects of colored disorder on the heat conductivity of SiGe alloys from first principles (D. Donadio group), 2024"}, "node_uid": "cf5879d2e17024fb396d83e19e71852f6cedf446fcf9d2feb81eb994e3e66e3a"}, {"id": "fb0b2f334aeb07100b2ee8de50e6be9eaa2daed95adb44ae07790d85632e6b3b", "variable": "ThermalConductivity[transport_model=qhgk]", "material": "Si0.5Ge0.5 (Gaussian-correlated disorder)", "conditions": {"T": "room temperature", "disorder": "Gaussian correlation, sigma = 1.25", "method": "QHGK, DFT force constants, hydrodynamic extrapolation"}, "value": 2.4, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:sige-disorder-2024-donadio", "detail": "\"reduces the thermal conductivity to approximately 2.4 Wm-1K-1 at room temperature\" (p. 8). Effects of colored disorder on the heat conductivity of SiGe alloys from first principles (D. Donadio group), 2024 [NOTE: MAP had guessed bte_solver=direct_inverse; the methods say QHGK, so the value lands on the qhgk transport-model node.]"}, "node_uid": "8932e3cbadef74a82802b43fd1d25328cb40e6136c90df3b6a4a998e77f9567b"}, {"id": "c72df6ce7fa3b46791ad25dd396f6962b1595d63dfbf3a90e91305ea61e7b518", "variable": "ThermalConductivity[transport_model=qhgk]", "material": "Si116Ge20 clathrate (random alloy)", "conditions": {"T": 300, "method": "QHGK", "supercell": "17000 atoms", "potential": "Tersoff", "substitution": "random Ge"}, "value": 1.7, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "on the thermal conductivity is striking, as \u03ba drops to 1.7 Wm\u22121K\u22121 (p. 9). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "8932e3cbadef74a82802b43fd1d25328cb40e6136c90df3b6a4a998e77f9567b"}, {"id": "b69a1d15e3d6d729a7be800d322af933e53529d5d4ad84cb5956e7b1450cd558", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si116Ge20 clathrate", "conditions": {"T": 300, "method": "BTE-RTA", "potential": "Tersoff", "Ge_fraction": "15%"}, "value": 33.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "mal conductivity drops to 33.0 Wm\u22121K\u22121 (p. 8). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "0250e1dd2b2c44e8bdb9538d46b71feec4c224c19a27b524c6c9e5498e6ce12f", "variable": "ThermalConductivity[bte_solver=rta]", "material": "Si136 clathrate", "conditions": {"T": 300, "statistics": "quantum", "method": "BTE-RTA", "potential": "Tersoff"}, "value": 101.3, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "thermal conductivity of Si136 is 101.3 Wm\u22121K\u22121 (p. 8). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "d79d88d53266c147ea8d806cdbd30df309199469351ee13bcc9040a98745ebc4"}, {"id": "2f9b6931b3e372f439ededc1ae0d33b9f273f7a7e93f99a21e5dd42ff7f479b9", "variable": "ThermalConductivity[transport_model=qhgk]", "material": "Si136 clathrate", "conditions": {"T": 300, "method": "QHGK at Gamma", "supercell": "5x5x5 (17000 atoms)", "potential": "Tersoff"}, "value": 31.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kaldo-2020-barbalinardo", "detail": "replicated supercell at the \u0393 point is 31.0 Wm\u22121K\u22121 (p. 9). G. Barbalinardo, Z. Chen, N. W. Lundgren, D. Donadio, Efficient anharmonic lattice dynamics calculations of thermal transport in crystalline and disordered solids, J. Appl. Phys. 128, 135104 (2020), doi:10.1063/5.0020443, arXiv:2009.01967."}, "node_uid": "8932e3cbadef74a82802b43fd1d25328cb40e6136c90df3b6a4a998e77f9567b"}, {"id": "79370b19171fcaab56655bca4f08150fc43b0e8beab9cd9267c01c571731c0b5", "variable": "BandGap", "material": "TaN (I41md)", "conditions": {"functional": "PBE"}, "value": 0.6, "units": "eV", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kappa-limit-2025-donadio", "detail": "\"reveal this phase to be a semiconductor with an estimated band gap of approximately 0.6 eV\" (p. 9). Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning (D. Donadio group), arXiv:2503.11568"}, "node_uid": "7164425d1695208e46171b5030c938c3545c180b57018d51748d0507f9f08135"}, {"id": "4757c5516ba84ee875a80069f5af17055b458a051df9eebfc570196e072b84da", "variable": "ThermalConductivity", "material": "TaN (I41md)", "conditions": {"component": "xx", "scattering": "3-phonon plus 4-phonon", "method": "DFT, full LBTE solution"}, "value": 900.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kappa-limit-2025-donadio", "detail": "\"TaN RSS I41md 0.10 900 900 395 B\" (Table 1, p. 8); prose: \"exceptionally high thermal conductivity of 900, 900, and 395 W m-1 K-1 along the three lattice directions when accounting for four-phonon scattering processes\" (p. 9). Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning (D. Donadio group), arXiv:2503.11568"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "3623165a0735d6bffdcb3bd2afa398c53aeb612e53484abbb9c158de4c42fe06", "variable": "ThermalConductivity", "material": "TaN (I41md)", "conditions": {"component": "zz", "scattering": "3-phonon plus 4-phonon", "method": "DFT, full LBTE solution"}, "value": 395.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kappa-limit-2025-donadio", "detail": "\"TaN RSS I41md 0.10 900 900 395 B\" (Table 1, p. 8). Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning (D. Donadio group), arXiv:2503.11568"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}, {"id": "9416ae6c6a86a9470f567580e466ac4153d1916daa0f95b086f257970a4acbfb", "variable": "ThermalConductivity", "material": "WN2 (P-6m2)", "conditions": {"component": "zz", "scattering": "3-phonon", "method": "DFT, full LBTE solution"}, "value": 517.0, "units": "W/(m K)", "uncertainty": null, "source": {"kind": "simulation", "ref": "paper:kappa-limit-2025-donadio", "detail": "\"WN2 mp-999549 P-6m2 0.09 436 436 517 A\" (Table 1, p. 8; A: 3-phonon scattering). Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning (D. Donadio group), arXiv:2503.11568"}, "node_uid": "a03324d4def54619f16ee80ccf176b95a59808141651debabbf1611b7e3a12d5"}]