- MDR phonon calculation database(10034)
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- Thermophysical Property Original Datasets(267)
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method (PBE)(103)
- Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method(103)
- FGMs Database(64)
- HAXPES spectra for elemental solids(38)
- MDR HAXPES DB(37)
- READS: Database of Promising Adsorbents for Decontamination of Radioactive Substances(10)
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17840 records found.
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Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"
- Dataset
- Creator
-
Kosuke Nakano
;
Stefano Battaglia
;
Jürg Hutter
- Keyword
- Variational Monte Carlo, Atomic forces, rMD17
- Date published
- Updated at
- 2026-01-28 08:30:04 +0900
Hydrogen Equation of State with SCAN-VV10
- Dataset
- Creator
-
Cesare Cozza
;
Kousuke Nakano
;
Saburo Howard
;
Hao Xie
;
Ravit Helled
;
Guglielmo Mazzola
- Keyword
- Hydrogen, Equation of State, DFT, SCAN-VV10
- Date published
- Updated at
- 2026-01-20 08:34:18 +0900
First-principles lattice thermal conductivity calculation for NaBO2 / R-3c (167) / materials id 3889
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, NaBO2
- Date published
- Updated at
- 2026-01-24 12:34:49 +0900
First-principles lattice thermal conductivity calculation for NaLaS2 / I4_1/amd (141) / materials id 675230
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, NaLaS2
- Date published
- Updated at
- 2026-01-24 12:34:39 +0900
First-principles lattice thermal conductivity calculation for Cs4Pb9 / P2_1/c (14) / materials id 574070
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, Cs4Pb9
- Date published
- Updated at
- 2026-01-24 12:34:30 +0900
First-principles lattice thermal conductivity calculation for LiNdSe2 / I4_1/amd (141) / materials id 37605
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, LiNdSe2
- Date published
- Updated at
- 2026-01-24 12:34:24 +0900
First-principles lattice thermal conductivity calculation for NdTeF / P4/nmm (129) / materials id 12621
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, NdTeF
- Date published
- Updated at
- 2026-01-24 12:34:13 +0900
First-principles lattice thermal conductivity calculation for SmZrF7 / P2_1/c (14) / materials id 18506
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, SmZrF7
- Date published
- Updated at
- 2026-01-24 12:35:10 +0900
First-principles lattice thermal conductivity calculation for HfNCl / R-3m (166) / materials id 541911
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, HfNCl
- Date published
- Updated at
- 2026-01-24 12:35:08 +0900
First-principles lattice thermal conductivity calculation for Pr4Se3N2 / C2/c (15) / materials id 31303
- Dataset
- Collection
- MDR lattice thermal conductivity calculation database
- Creator
-
Atsushi Togo
- Keyword
- Lattice thermal conductivity, Pr4Se3N2
- Date published
- Updated at
- 2026-01-24 12:35:05 +0900