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30 results for “Phase diagrams”
Nonperturbative phase diagram of two-dimensional N=(2,2) super-Yang--Mills theory --- data release
<p>This HDF5 file collects data and analysis results for non-perturbative lattice field theory calculations investigating two-dimensional supersymmetric SU(N) Yang--Mills theory with four supercharges. See the README for further information.</p>
First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions
<p>Documentation for the Dataset used in the publication entitled "First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions" <br>** These datasets comprise all configurations used in Co-Al system and their formation enthalpies at different temperatures, where configurational, vibrational and magnetic contributions were considered. Hcp Co and fcc Al were used as reference states. **<br>** More details about the methodology can be found in the paper "First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions, Journal of Materials Research and Technology, 2024" **</p> <p>1. bcc-Co-Al.zip<br>- Description: bcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p>2. fcc-Co-Al.zip<br>- Description: fcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with fcc lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p>3. hcp-Co-Al.zip<br>- Description: hcp-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with hcp lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>4. Formation enthalpies of bcc-Co-Al.xlsx<br>- Description: Formation enthalpies of bcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable description by columns:<br> 1-(Folder name) - type: numerical (integer)<br> Description: Each folder name in the bcc-Co-Al.zip corresponds to a configuration.<br> 2- (at. fraction of Co (%)) - type: numerical (float)<br> Description: The atomic fraction of Co in each configuration.<br> 3- (H_f^(conf)(DFT) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K calculated by density functional theory (DFT) following eq.(18) in the paper.<br> 4- (H_f^(conf)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K fitted by CE. <br> 6- (at. fraction of Co (%)) - type: numerical (float)<br> Description: The atomic fraction of Co in each configuration.<br> 7- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 400 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br> 8- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 400 K fitted by CE. <br> 10- (at. fraction of Co (%)) - type: numerical (float)<br> Description: The atomic fraction of Co in each configuration.<br> 11- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 800 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br> 12- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 800 K fitted by CE. <br> 14- (at. fraction of Co (%)) - type: numerical (float)<br> Description: The atomic fraction of Co in each configuration.<br> 15- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br> 16- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K fitted by CE.<br> 18- (at. fraction of Co (%)) - type: numerical (float)<br> Description: The atomic fraction of Co in each configuration.<br> 19- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1600 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br> 20- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1600 K fitted by CE.</p> <p><br>5. Formation enthalpies of fcc Co-Al.xlsx<br>- Description: Formation enthalpies of fcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Co-Al.xlsx.</p> <p><br>6. Formation enthalpies of hcp-Co-Al.xlsx<br>- Description: Formation enthalpies of hcp lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.</p> <p><br>7. ECIs of bcc-Co-Al at different temperatures.txt<br>- Description: ECIs of bcc lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.</p> <p><br>8. ECIs of fcc-Co-Al at different temperatures.txt<br>- Description: ECIs of fcc lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.</p> <p><br>9. ECIs of hcp-Co-Al at different temperatures.txt<br>- Description: ECIs of hcp lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.</p> <p><br>10. Clusters of bcc-Co-Al.txt<br>- Description: Cluster information of bcc lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p> <p><br>11. Clusters of fcc-Co-Al.txt<br>- Description: Cluster information of fcc lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p> <p><br>12. Clusters of hcp-Co-Al.txt<br>- Description: Cluster information of hcp lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p>
First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions
<p>Documentation for the Dataset used in the publication entitled "First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions" <br>** These datasets comprise all configurations used in Al-Li system and their formation enthalpies at different temperatures, where both configurational and vibrational contribution were considered. Bcc Li and fcc Al were used as reference state. **<br>** More details about the methodology can be found in the paper "Wei Shao, Sha Liu, Javier LLorca, First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions, Computational Materials Science, 2023"**</p> <p>1. bcc-Al-Li.zip<br>- Description: bcc-Al-Li.zip is a compressed folder. It contains Al1-xLix configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>2. fcc-Al-Li.zip<br>- Description: fcc-Al-Li.zip is a compressed folder. It contains Al1-xLix configurations with fcc lattice used to fit the CE. Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p>3. Formation enthalpies of bcc-Al-Li.xlsx<br>- Description: Formation enthalpy of each configuration in bcc Al-Li system at different temperatures, which includes the effect of lattice vibration. Bcc Li and fcc Al were used as reference state.</p> <p>- Variable descriptions by columns:<br> 1-(Folder nam) - type: numerical (integer)<br> Description: Each folder name in the bcc-Al-Li.zip corresponds to a configuration.<br> 2- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 3- (H_f^(conf)(DFT) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K calculated by density functional theory (DFT).<br> 4- (H_f^(conf)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration fitted by CE at 0 K. <br> 6- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 7- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 100 K calculated by DFT and bond length vs. bond stiffness relationship (L-S).<br> 8- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 100 K fitted by CE. <br> 10- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 11- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 200 K calculated by DFT and L-S.<br> 12- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 200 K fitted by CE. <br> 14- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 15- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K calculated by DFT and L-S.<br> 16- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K fitted by CE.<br> 18- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 19- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 400 K calculated by DFT and L-S.<br> 20- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 400 K fitted by CE.<br> 22- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 23- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 500 K calculated by DFT and L-S.<br> 24- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 500 K fitted by CE. <br> 26- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 27- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K calculated by DFT and L-S.<br> 28- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K fitted by CE.<br> 30- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 31- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 700 K calculated by DFT and L-S.<br> 32- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 700 K fitted by CE.<br> 34- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 35- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 800 K calculated by DFT and L-S.<br> 36- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 800 K fitted by CE. <br> 38- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 39- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K calculated by DFT and L-S.<br> 40- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K fitted by CE.<br> 42- (at. fraction of Li (%)) - type: numerical (float)<br> Description: The atomic fraction of Li in each configuration.<br> 43- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1000 K calculated by DFT and L-S.<br> 44- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1000 K fitted by CE.</p> <p>4. Formation enthalpies fcc-Al-Li.xlsx<br>- Description: Formation enthalpy of each configuration in fcc Al-Li system at different temperatures, which includes the effect of lattice vibration. Bcc Li and fcc Al were used as reference state.</p> <p>- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Al-Li.xlsx.</p> <p><br>5. ECIs of bcc-Al-Li at different temperatures.txt<br>- Description: ECIs of bcc lattice in Al-Li system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that both configurational and vibrational contributions were considered.</p> <p><br>6. ECIs of fcc-Al-Li at different temperatures.txt<br>- Description: ECIs of fcc lattice in Al-Li system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that both configurational and vibrational contributions were considered.</p> <p><br>7. Clusters of bcc-Al-Li.txt<br>- Description: Cluster information of bcc lattice in Al-Li system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p> <p><br>8. Clusters of fcc-Al-Li.txt<br>- Description: Cluster information of fcc lattice in Al-Li system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p>
Thermal Phase Diagram of the Square Lattice Ferro-antiferromagnetic J1−J2 Heisenberg Model Data
<p>This repository contains raw data for the article "Thermal Phase Diagram of the Square Lattice Ferro-antiferromagnetic J1-J2 Heisenberg Model", Olivier Gauthé and Frédéric Mila, 2023.</p><p>Raw data is provided as json files into the archive data_PEPS_ferroJ1-J2/ subdirectory.zip. The file "data_mswt_ferroJ1-J2.json" contains modified spin wave theory data.</p><p><br>The jupyter notebook "plot_ferroJ1-J2.ipynb" provides scripts to load and visualize data, as well as reproducing figures from the paper.<br>It can be executed using<br>python version 3.9.17<br>numpy version 1.24.3<br>scipy version 1.10.1</p><p>All the data was generated using finite temperature PEPS. Refer to the paper for a complete methodological discussion. The source code to produce PEPS data is available upon reasonable request.</p><p>Olivier Gauthé<br>October 2023</p>
Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures
<p>This data repository contains data related to the paper Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, Phys. Rev. Lett. 120, 165501 (2018), DOI: <a href="https://doi.org/10.1103/PhysRevLett.120.165501">10.1103/PhysRevLett.120.165501 </a>by Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre.</p><p> </p><p>Abstract of the paper:</p><p>The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids</p><p>and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating</p><p>into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures</p><p>consisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KA</p><p>system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the</p><p>system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff</p><p>in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is</p><p>the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant</p><p>pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph</p><p>theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which</p><p>viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.</p>
Data associated to the paper "Phase diagram detection via Gaussian fitting of number probability distribution"
<p>We investigate the number probability density function that characterizes subportions of a quantum many-body system with globally conserved number of particles. We put forward a linear fitting protocol capable of mapping out the ground-state phase diagram of the rich one-dimensional extended Bose-Hubbard model: The results are quantitatively comparable with more sophisticated traditional and machine learning techniques. We argue that the studied quantity should be considered among the most informative bipartite properties, being moreover readily accessible in atomic gases experiments.<br><br>The dataset contains the entanglement spectra of several configurations of the extended Bose-Hubbard model ground state for different systems' sizes. </p>
Data Supplement for "Phase diagram of compressible and paired states in the quarter-filled Landau level"
<p><strong>Description:</strong> This dataset provides supplemental data for the paper <em>Arxiv 2408.08354</em>, specifically the Density Correlation Function (DCF) and Harmonic Coefficients <span><span>GkG_k</span><span><span><span><span>G</span><span><span><span><span><span><span>k</span></span></span><span></span></span></span></span></span></span></span></span> (Pol) for various fractional quantum Hall wave functions, as outlined in the paper.</p> <h3>Contents:</h3> <ul> <li><strong>Density Correlation Function (DCF)</strong>: Corresponds to Eq. (4) in the paper, capturing correlation behavior in fractional quantum Hall systems.</li> <li><strong>Harmonic Coefficients <span><span>Gk</span></span> (Pol)</strong>: Corresponds to Eq. (5), representing harmonics relevant to polarization effects.</li> </ul> <h3>File Structure:</h3> <p>The data files follow the structure:</p> <ul> <li><strong>DCF[WF_name, Ne, Nc]</strong> and <strong>Pol[WF_name, Ne, Nc]</strong>: <ul> <li><code>WF_name</code>: Identifier for the wave function (details below).</li> <li><code>Ne</code>: Number of particles.</li> <li><code>Nc</code>: Lowest Landau level projection cutoff used in Eq. (C5), if projection is needed.</li> </ul> </li> </ul> <h3>Data Format:</h3> <p>The data is formatted for Mathematica, with each entry stored as a comma-separated list enclosed in curly braces <code>{}</code>. Each function entry is structured as:</p> <ul> <li><strong>DCF[WF_name, Ne, Nc] = {value, ...}</strong> and <strong>Pol[WF_name, Ne, Nc] = {value, ...}</strong></li> </ul> <h3>Error Estimation:</h3> <p>For error assessment, each wave function's data is divided into 20 batches. Each batch is averaged separately:</p> <ul> <li><strong>DCFbatch[WF_name, Ne, Nc, id]</strong> and <strong>Polbatch[WF_name, Ne, Nc, id]</strong>: <ul> <li><code>id</code>: Batch number ranging from 1 to 20.</li> </ul> </li> </ul> <h3>Wave Function Naming Conventions:</h3> <p>The naming convention used in <strong>WF_name</strong> designates the state as follows:</p> <ul> <li> <p><strong>First Letter</strong>: Filling factor</p> <ul> <li><code>H</code>: Half-filled</li> <li><code>Q</code>: Quarter-filled</li> </ul> </li> <li> <p><strong>Second and Third Letters</strong>: Pairing channel (shift)</p> <ul> <li><code>AP</code>: Anti-Pfaffian (<span><span>l=−3</span></span>)</li> <li><code>PH</code>: PH-Pfaffian (<span><span>l=−1</span></span>)</li> <li><code>MR</code>: Moore-Read (<span><span>l=1</span></span>)</li> <li><code>FW</code>: f-wave (<span><span>l=3</span></span>)</li> <li><code>Q0</code>: CFL only (<span><span>l=0</span></span>)</li> </ul> </li> <li> <p><strong>Ending Type</strong>: Wave function type</p> <ul> <li><code>S</code>: Paired state with single-particle projection.</li> <li><code>CFL</code>: Composite Fermi liquid.</li> <li><code>E</code>: Exact wave function for Moore-Read.</li> </ul> </li> </ul> <p><strong>Examples:</strong></p> <ul> <li><strong>QAPS</strong>: Quarter-filled Anti-Pfaffian wave function.</li> <li><strong>HPHCFL</strong>: Half-filled Composite Fermi liquid at PH-Pfaffian shift.</li> <li><strong>QMRE</strong>: Quarter-filled Moore-Read exact wave function without expansion of pairing function.</li> </ul> <h3>Naming Exceptions:</h3> <ul> <li><code>La</code>: Laughlin state at <span><span>ν=1/3.</span></span></li> <li><code>QSU2</code>: SU(2)<span><span>2_2</span><span><span><span><span><span><span><span></span></span></span></span></span></span></span></span> wave function, Eq. (20) with + sign at <span><span>ν=1/4</span></span> (p=2).</li> <li><code>HASU2</code> and <code>QASU2</code>: SU(2)<span><span>2_</span><span><span><span><span><span><span><span><span><span>2</span></span></span><span></span></span></span></span></span></span></span></span> wave function, Eq. (20) with - sign at <span><span>ν=1/2</span></span> and <span><span>ν=1/4</span></span> (p=1 and 2).</li> </ul>
Bimodal Phase Diagram of the Superfluid Density in LaAlO3/SrTiO3 Revealed by an Interfacial Waveguide Resonator (Dataset)
<p>We explore the superconducting phase diagram of the two-dimensional electron system at the LaAlO3/SrTiO3 interface by monitoring the frequencies of the cavity modes of a coplanar waveguide resonator fabricated in the interface itself. We determine the phase diagram of the superconducting transition as a function of temperature and electrostatic gating, finding that both the superfluid density and the transition temperature follow a dome shape, but that the two are not monotonically related. The ground state of this 2DES is interpreted as a Josephson junction array, where a transition from long- to short-range order occurs as a function of the electronic doping. The synergy between correlated oxides and superconducting circuits is revealed to be a promising route to investigate these exotic compounds, complementary to standard magneto-transport measurements.</p>
Data for "Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking"
<p>For the ORR study, the final datasets of the DFT-relaxed adsorbate-alloy configurations for the Pd-Ag(111) surface are stored in <strong>ads_PdAg_111_dft.db. </strong>For the SMR study, the final datasets of the DFT-relaxed adsorbate-alloy configurations for the Pt-Ni(111), (100) and (311) surfaces are stored in <strong>ads_PtNi_111_dft.db</strong>, <strong>ads_PtNi_100_dft.db</strong> and <strong>ads_PtNi_311_dft.db</strong>, respectively.</p> <p>The 76,265 tasks (combining 15,253 SMR conditions with 5 exploration parameters) used for the BEM runs in the SMR study can be found in <strong>bem_smr_tasks.csv</strong>.</p> <p>All the input files and scripts for BEM high-throughput screening (for both ORR and SMR studies), DFT calculations, EMT benchmarks, SGCMC simulations, structure generation and plotting (e.g. surface free energy diagrams and 2D phase diagrams) are all provided in <strong>inputs_and_scripts.zip</strong>.</p>
Magnetic structure and field-dependent magnetic phase diagram of Ni2In-type PrCuSi
<p>Data sets for original figures in the article 'Magnetic structure and field-dependent magnetic phase diagram of Ni<sub>2</sub>In-type PrCuSi' published in <a href="https://iopscience.iop.org/article/10.1088/1361-648X/aae28d/meta">J. Phys.:Condens. Matter 30 (43) 2018</a>. The file name of each xls file corresponds to the figure number in the published article. The files can be opened using the Excel program. If there are sub-figures, or multiple frames in each figure, the data of each sub-figure is stored in separate sheets within one xls file. The files with the file extension 'vesta' can be opened using the freely available program <a href="https://jp-minerals.org/vesta/en/">VESTA</a>.</p>
Research data of "Quantum resonant optical bistability with a narrow atomic transition: bistability phase diagram in the bad cavity regime"
<p>The data set includes the matlab programs, measured data and drawings used for the figures in D Rivero et al 2023 New J. Phys. 25 093053</p>
Diagram of apparent resistivity phase curves of magnetotelluric in Songliao Basin, Northeast China
<p>The research area is located at an expanse of 120,000 square kilometers in northeastern China, including Heilongjiang Province, Jilin Province, and Liaoning Province (about 123°-127° east longitude and about 45°-49° north latitude). The basin is divided into five primary structural units according to the distribution and development characteristics of the fault depressions, namely; the central depression zone , the southeast uplift zone , the northeast uplift zone ,the northern plunge zone , and the west slope zone . Multiple secondary fault depressions and fault uplifts lie inside. This work used a total of 157 broadband magnetotelluric sounding data points. MTU-5 magnetotelluric instruments produced by Phoenix Geophysics of Canada were used for field collection of magnetotelluric sounds and the effective frequency band was 320~0.0005 Hz. The poles were arranged according to the tensor measurement method. Each measuring point measures 5 components, 3 of them being magnetic field components while the other 2 are mutually orthogonal horizontal electric field components. The signal acquisition time was about 20 hours and the average point distance was 10 km. This is a diagram of apparent resistivity phase curves including every broadband magnetotelluric sounding data points.</p>
Wheeler-Hendon phase diagrams
<p>Wheeler-Hendon phase diagrams for the post-processing of the ECMWF Cyrcle 46r1 MJO prediction</p> <p>Legend:</p> <p>Cyan: observation ERA5</p> <p>Blue: ECMWF with a multiple linear regression post-processing</p> <p>Black: ECMWF prediction</p> <p>Orange: ECMWF with a machine learning post-processing</p> <p> </p>
Data from: Determining ground-state phase diagrams on quantum computers via a generalized application of adiabatic state preparation
<p>Quantum phase transitions materialize as level crossings in the ground-state energy when the parameters of the Hamiltonian are varied. The resulting ground-state phase diagrams are straightforward to determine by exact diagonalization on classical computers, but are challenging on quantum computers because of the accuracy needed and the near degeneracy of competing states close to the level crossings. In this work, we use a local adiabatic ramp for state preparation to allow us to directly compute ground-state phase diagrams on a quantum computer via time evolution. This methodology is illustrated by examining the ground states of the XY model with a magnetic field in the z-direction in one dimension. We are able to calculate an accurate phase diagram on both two and three site systems using IBM quantum machines.</p>
Dataset for: Exploring Battery Cathode Materials in the Li-Ni-O Phase Diagrams using Structure Prediction
<p>The Li-Ni-O phase diagram contains several electrochemically active ternary phases. Many compositions and structures in this phase space can easily be altered by (electro-)chemical processes, yielding many more (meta-)stable structures with interesting properties. In this study, we use<em> ab initio </em>random structure searching (AIRSS) to accelerate materials discovery of the Li-Ni-O phase space. We demonstrate that AIRSS can efficiently explore structures (e.g. LiNiO<sub>2</sub>) displaying dynamic Jahn-Teller effects. A thermodynamically stable Li<sub>2</sub>Ni<sub>2</sub>O<sub>3</sub> phase which reduces the thermodynamic stability window of LiNiO<sub>2</sub> was discovered. AIRSS also encountered many dynamically stable structures close to the convex hull. Therefore, we confirm the presence of metastable Li-Ni-O phases by revealing their structures and properties. This work will allow Li-Ni-O phases to be more easily identified in future experiments and help to combat the challenges in synthesizing Li-Ni-O phases.</p> <p>This dataset contains the raw research data and key analysis files for "Exploring Battery Cathode Materials in the Li-Ni-O Phase Diagrams using Structure Prediction". </p> <ul> <li>`known_phases_aiida_data.zip` and `new_phases_exports.aiida.zip` contain the archives exported from the <a href="https://www.aiida.net">AiiDA framework</a> which was used to perform parts of the DFT calculations for this project. </li> <li>`search_data.zip` contains search seed files and the structures generated by the searches.</li> <li>`data_analysis.zip` contains the data and notebooks to reproduce the figures and tables shown in the manuscript.</li> </ul>
Accelerated discovery and mapping of block copolymer phase diagrams
<p class="MsoNormal">Block copolymers are widely used in many applications due to their spontaneous self-assembly into a variety of nanoscale morphologies. However, a grand challenge in navigating this diverse and ever-growing array of possible structures is the accelerated discovery, design, and implementation of new materials. Here, we report a versatile and efficient strategy to accelerate materials discovery by rapidly building expansive, high-quality, and detailed block copolymer libraries through a combination of controlled polymerization and chromatographic separation. To illustrate the potential of this approach, a family of 16 parent diblock copolymers was synthesized and separated, leading to over 300 distinct and well-defined samples at the multigram scale. The resulting materials span a wide range of compositions with exceptional resolution in volume fraction and domain spacing that allows for the impact of monomer design on polymer self-assembly to be elucidated. Phase behavior that can be gleaned from these libraries includes the precise location of order–order boundaries and the identification of morphologies with extremely narrow windows of stability. This user-friendly, scalable, and automated approach to discovery significantly increases the availability of well-defined block copolymers with tailored molecular weights, molar-mass dispersities, compositions, and segregation strengths, accelerating the study of structure–property relationships in advanced soft materials.</p>
Quantized Thermal Hall Conductance and the Topological Phase Diagram of a Superconducting Bismuth Bilayer
<p>Data for the topological phase diagrams and thermal Hall effect for the paper "Quantized Thermal Hall Conductance and the Topological Phase Diagram of a Superconducting Bismuth Bilayer". The thermal Hall conductance data is normalised as in figure 4 of the paper.</p> <p>Parameters in the Chern number file names are {t,Delta,Alpha, tp}. For the thermal conductance data as. function of temperature the Chern number is given. All over information can be found in the paper.</p> <p><a href="https://doi.org/10.48550/arXiv.2308.01021">arXiv:2308.01021</a></p> <p> </p>
Accelerated discovery and mapping of block copolymer phase diagrams
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Supporting data from: Transport phase diagram and anomalous metallicity in superconducting infinite-layer nickelates
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Data from: Determining ground-state phase diagrams on quantum computers via a generalized application of adiabatic state preparation
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