general description: The tar files contain input files, output files and data corresponding to the following publication Tailoring Bond Topologies in Open-Shell Graphene Nanostructures S. Mishra, T. G. Lohr, C. A. Pignedoli, J. Liu, R. Berger, J.I. Urgel, K. Müllen, X. Feng, P. Ruffieux, and R. Fasel ACS Nano, 12 (12), 11917-11927 (2018), DOI:10.1021/acsnano.8b07225 Figure_2.tgz: description: Comma-separated files for the room-temperature phase of 3, phase after annealing to 300°C, high-resolution STM and UHR-STM images of 1, DFT-optimized structures of 1 on Au(111), STS on 1, and dI/dV maps of 1 along with the respective DFT LDOS maps. content: - Figure_2a.csv: location: Figure_2/Figure_2a.csv description: - Figure_2a_inset.csv: location: Figure_2/Figure_2a_inset.csv description: - Figure_2b.csv: location: Figure_2/Figure_2b.csv description: - Figure_2c.csv: location: Figure_2/Figure_2c.csv description: - Figure_2d.csv: location: Figure_2/Figure_2d.csv description: - Description_STS.txt: location: Figure_2/Figure_2g/Description_STS.txt description: - STS_molecule_1.csv: location: Figure_2/Figure_2g/STS_molecule_1.csv description: - STS_molecule_2.csv: location: Figure_2/Figure_2g/STS_molecule_2.csv description: - STS_reference_Au(111).csv: location: Figure_2/Figure_2g/STS_reference_Au(111).csv description: - Topography.csv: location: Figure_2/Figure_2g/Topography.csv description: - dIdV_map.csv: location: Figure_2/Figure_2h/Negative_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_2/Figure_2h/Negative_bias/Simulation.csv description: - Topography.csv: location: Figure_2/Figure_2h/Negative_bias/Topography.csv description: - dIdV_map.csv: location: Figure_2/Figure_2h/Positive_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_2/Figure_2h/Positive_bias/Simulation.csv description: - Topography.csv: location: Figure_2/Figure_2h/Positive_bias/Topography.csv description: - README.txt: location: Figure_2/README.txt description: Figure_2_e_and_f.tgz: description: tar of folder containing the inputs and outputs for the DFT geometry optimisations of PTC as exctracted from the AiiDA workchain PK 9399 content: - PK_9399.aiida: location: Figure_2_e_and_f/PK_9399.aiida description: - PK_9399.pdf: location: Figure_2_e_and_f/PK_9399.pdf description: - README.txt: location: Figure_2_e_and_f/README.txt description: Figure_2h.tgz: description: tar of folder containing input and output file for all STM and STS images of PTC and all raw data for STM and STS images at different bias vltages and energies (one case is presented in Figure-2h) inputs and outputs for the GW calculations of PTC content: - hartree.cube.z3.00: location: Figure_2h/hartree.cube.z3.00 description: - extrapolation.log: location: Figure_2h/extrapolation.log description: - extr_12.out: location: Figure_2h/extr_12.out description: - extr_19.out: location: Figure_2h/extr_19.out description: - extr_1.out: location: Figure_2h/extr_1.out description: - extr_5.out: location: Figure_2h/extr_5.out description: - extr_15.out: location: Figure_2h/extr_15.out description: - extr_18.out: location: Figure_2h/extr_18.out description: - extr_8.out: location: Figure_2h/extr_8.out description: - extr_14.out: location: Figure_2h/extr_14.out description: - extr_3.out: location: Figure_2h/extr_3.out description: - extr_0.out: location: Figure_2h/extr_0.out description: - extr_7.out: location: Figure_2h/extr_7.out description: - extr_11.out: location: Figure_2h/extr_11.out description: - extr_9.out: location: Figure_2h/extr_9.out description: - extr_13.out: location: Figure_2h/extr_13.out description: - extr_6.out: location: Figure_2h/extr_6.out description: - extr_17.out: location: Figure_2h/extr_17.out description: - extr_4.out: location: Figure_2h/extr_4.out description: - extr_10.out: location: Figure_2h/extr_10.out description: - extr_2.out: location: Figure_2h/extr_2.out description: - extr_16.out: location: Figure_2h/extr_16.out description: - README.txt: location: Figure_2h/README.txt description: - cp2k.out: location: Figure_2h/cp2k.out description: - core.18614: location: Figure_2h/core.18614 description: - PROJ-k1-1.pdos: location: Figure_2h/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_2h/PROJ-k2-1.pdos description: - PROJ-k3-1.pdos: location: Figure_2h/PROJ-k3-1.pdos description: - PROJ-list1-1.pdos: location: Figure_2h/PROJ-list1-1.pdos description: - PROJ-list2-1.pdos: location: Figure_2h/PROJ-list2-1.pdos description: - run: location: Figure_2h/run description: - run_extrapolation: location: Figure_2h/run_extrapolation description: - run_stm: location: Figure_2h/run_stm description: - run_sts: location: Figure_2h/run_sts description: - dftd3.dat: location: Figure_2h/dftd3.dat description: - BR: location: Figure_2h/BR description: - GR: location: Figure_2h/GR description: - p.xyz: location: Figure_2h/p.xyz description: - cp2k.inp: location: Figure_2h/cp2k.inp description: - cp2k.out: location: Figure_2h/GAS/cp2k.out description: - PROJ-k1-1.pdos: location: Figure_2h/GAS/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_2h/GAS/PROJ-k2-1.pdos description: - PROJ-list1-1.pdos: location: Figure_2h/GAS/PROJ-list1-1.pdos description: - PROJ-pos-1.xyz: location: Figure_2h/GAS/PROJ-pos-1.xyz description: - PROJ-BFGS.Hessian: location: Figure_2h/GAS/PROJ-BFGS.Hessian description: - PROJ-1.restart: location: Figure_2h/GAS/PROJ-1.restart description: - cp2k.out_no_spin_guess: location: Figure_2h/GAS/cp2k.out_no_spin_guess description: - cp2k.out: location: Figure_2h/GAS/GW_PBE0/cp2k.out description: - core.28513: location: Figure_2h/GAS/GW_PBE0/core.28513 description: - runjob_jan: location: Figure_2h/GAS/GW_PBE0/runjob_jan description: - POTENTIAL: location: Figure_2h/GAS/GW_PBE0/POTENTIAL description: - RI_HFX_BASIS_all: location: Figure_2h/GAS/GW_PBE0/RI_HFX_BASIS_all description: - p.xyz: location: Figure_2h/GAS/GW_PBE0/p.xyz description: - cp2k.inp: location: Figure_2h/GAS/GW_PBE0/cp2k.inp description: - run: location: Figure_2h/GAS/GW_PBE0/run description: - run: location: Figure_2h/GAS/run description: - cp2k.out: location: Figure_2h/GAS/GW_PBE0_AM/cp2k.out description: - run: location: Figure_2h/GAS/GW_PBE0_AM/run description: - RI_HFX_BASIS_all: location: Figure_2h/GAS/GW_PBE0_AM/RI_HFX_BASIS_all description: - p.xyz: location: Figure_2h/GAS/GW_PBE0_AM/p.xyz description: - cp2k.inp: location: Figure_2h/GAS/GW_PBE0_AM/cp2k.inp description: - cp2k.inp: location: Figure_2h/GAS/cp2k.inp description: - p.xyz: location: Figure_2h/GAS/p.xyz description: - cp2k.out_crash: location: Figure_2h/GAS/GW_PBE0_AM_IC/cp2k.out_crash description: - cp2k.out: location: Figure_2h/GAS/GW_PBE0_AM_IC/cp2k.out description: - RI_HFX_BASIS_all: location: Figure_2h/GAS/GW_PBE0_AM_IC/RI_HFX_BASIS_all description: - p.xyz: location: Figure_2h/GAS/GW_PBE0_AM_IC/p.xyz description: - cp2k_old.inp: location: Figure_2h/GAS/GW_PBE0_AM_IC/cp2k_old.inp description: - cp2k.inp: location: Figure_2h/GAS/GW_PBE0_AM_IC/cp2k.inp description: - run: location: Figure_2h/GAS/GW_PBE0_AM_IC/run description: - cp2k.out: location: Figure_2h/GAS/DIAG_NM/cp2k.out description: - PROJ-k1-1.pdos: location: Figure_2h/GAS/DIAG_NM/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_2h/GAS/DIAG_NM/PROJ-k2-1.pdos description: - PROJ-list1-1.pdos: location: Figure_2h/GAS/DIAG_NM/PROJ-list1-1.pdos description: - cp2k.inp: location: Figure_2h/GAS/DIAG_NM/cp2k.inp description: - run: location: Figure_2h/GAS/DIAG_NM/run description: - p.xyz: location: Figure_2h/GAS/DIAG_NM/p.xyz description: - cp2k.out: location: Figure_2h/GAS/GW_PBE0_NM/cp2k.out description: - RI_HFX_BASIS_all: location: Figure_2h/GAS/GW_PBE0_NM/RI_HFX_BASIS_all description: - p.xyz: location: Figure_2h/GAS/GW_PBE0_NM/p.xyz description: - run: location: Figure_2h/GAS/GW_PBE0_NM/run description: - cp2k.inp: location: Figure_2h/GAS/GW_PBE0_NM/cp2k.inp description: - cp2k.out: location: Figure_2h/GAS/GW_PBE_NM/cp2k.out description: - RI_HFX_BASIS_all: location: Figure_2h/GAS/GW_PBE_NM/RI_HFX_BASIS_all description: - p.xyz: location: Figure_2h/GAS/GW_PBE_NM/p.xyz description: - run: location: Figure_2h/GAS/GW_PBE_NM/run description: - cp2k.inp: location: Figure_2h/GAS/GW_PBE_NM/cp2k.inp description: - run_all: location: Figure_2h/run_all description: - para.sh: location: Figure_2h/para.sh description: - sumbias1.out: location: Figure_2h/sumbias1.out description: - sumbias2.out: location: Figure_2h/sumbias2.out description: - stm_-0.25V.cube.iso1e-05.itx: location: Figure_2h/stm_-0.25V.cube.iso1e-05.itx description: - stm_-0.25V.cube.iso1e-06.itx: location: Figure_2h/stm_-0.25V.cube.iso1e-06.itx description: - stm_-0.25V.cube.iso1e-07.itx: location: Figure_2h/stm_-0.25V.cube.iso1e-07.itx description: - stm_+0.25V.cube.iso1e-05.itx: location: Figure_2h/stm_+0.25V.cube.iso1e-05.itx description: - stm_+0.25V.cube.iso1e-06.itx: location: Figure_2h/stm_+0.25V.cube.iso1e-06.itx description: - stm_+0.25V.cube.iso1e-07.itx: location: Figure_2h/stm_+0.25V.cube.iso1e-07.itx description: - stm_-0.50V.cube.iso1e-05.itx: location: Figure_2h/stm_-0.50V.cube.iso1e-05.itx description: - stm_-0.50V.cube.iso1e-06.itx: location: Figure_2h/stm_-0.50V.cube.iso1e-06.itx description: - stm_-0.50V.cube.iso1e-07.itx: location: Figure_2h/stm_-0.50V.cube.iso1e-07.itx description: - stm_+0.50V.cube.iso1e-05.itx: location: Figure_2h/stm_+0.50V.cube.iso1e-05.itx description: - stm_+0.50V.cube.iso1e-06.itx: location: Figure_2h/stm_+0.50V.cube.iso1e-06.itx description: - stm_+0.50V.cube.iso1e-07.itx: location: Figure_2h/stm_+0.50V.cube.iso1e-07.itx description: - stm_-0.75V.cube.iso1e-05.itx: location: Figure_2h/stm_-0.75V.cube.iso1e-05.itx description: - stm_-0.75V.cube.iso1e-06.itx: location: Figure_2h/stm_-0.75V.cube.iso1e-06.itx description: - weights_h_5.dat: location: Figure_2h/weights_h_5.dat description: - stm_-0.75V.cube.iso1e-07.itx: location: Figure_2h/stm_-0.75V.cube.iso1e-07.itx description: - stm_+0.75V.cube.iso1e-05.itx: location: Figure_2h/stm_+0.75V.cube.iso1e-05.itx description: - stm_+0.75V.cube.iso1e-06.itx: location: Figure_2h/stm_+0.75V.cube.iso1e-06.itx description: - stm_+0.75V.cube.iso1e-07.itx: location: Figure_2h/stm_+0.75V.cube.iso1e-07.itx description: - stm_-1.00V.cube.iso1e-05.itx: location: Figure_2h/stm_-1.00V.cube.iso1e-05.itx description: - stm_-1.00V.cube.iso1e-06.itx: location: Figure_2h/stm_-1.00V.cube.iso1e-06.itx description: - stm_-1.00V.cube.iso1e-07.itx: location: Figure_2h/stm_-1.00V.cube.iso1e-07.itx description: - stm_+1.00V.cube.iso1e-05.itx: location: Figure_2h/stm_+1.00V.cube.iso1e-05.itx description: - stm_+1.00V.cube.iso1e-06.itx: location: Figure_2h/stm_+1.00V.cube.iso1e-06.itx description: - stm_+1.00V.cube.iso1e-07.itx: location: Figure_2h/stm_+1.00V.cube.iso1e-07.itx description: - stm_-1.25V.cube.iso1e-05.itx: location: Figure_2h/stm_-1.25V.cube.iso1e-05.itx description: - stm_-1.25V.cube.iso1e-06.itx: location: Figure_2h/stm_-1.25V.cube.iso1e-06.itx description: - stm_-1.25V.cube.iso1e-07.itx: location: Figure_2h/stm_-1.25V.cube.iso1e-07.itx description: - stm_+1.25V.cube.iso1e-05.itx: location: Figure_2h/stm_+1.25V.cube.iso1e-05.itx description: - stm_+1.25V.cube.iso1e-06.itx: location: Figure_2h/stm_+1.25V.cube.iso1e-06.itx description: - stm_+1.25V.cube.iso1e-07.itx: location: Figure_2h/stm_+1.25V.cube.iso1e-07.itx description: - stm_-1.50V.cube.iso1e-05.itx: location: Figure_2h/stm_-1.50V.cube.iso1e-05.itx description: - stm_-1.50V.cube.iso1e-06.itx: location: Figure_2h/stm_-1.50V.cube.iso1e-06.itx description: - stm_-1.50V.cube.iso1e-07.itx: location: Figure_2h/stm_-1.50V.cube.iso1e-07.itx description: - stm_+1.50V.cube.iso1e-05.itx: location: Figure_2h/stm_+1.50V.cube.iso1e-05.itx description: - stm_+1.50V.cube.iso1e-06.itx: location: Figure_2h/stm_+1.50V.cube.iso1e-06.itx description: - stm_+1.50V.cube.iso1e-07.itx: location: Figure_2h/stm_+1.50V.cube.iso1e-07.itx description: - stm_-1.75V.cube.iso1e-05.itx: location: Figure_2h/stm_-1.75V.cube.iso1e-05.itx description: - stm_-1.75V.cube.iso1e-06.itx: location: Figure_2h/stm_-1.75V.cube.iso1e-06.itx description: - stm_-1.75V.cube.iso1e-07.itx: location: Figure_2h/stm_-1.75V.cube.iso1e-07.itx description: - stm_+1.75V.cube.iso1e-05.itx: location: Figure_2h/stm_+1.75V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-06.itx: location: Figure_2h/stm_+1.75V.cube.iso1e-06.itx description: - stm_+1.75V.cube.iso1e-07.itx: location: Figure_2h/stm_+1.75V.cube.iso1e-07.itx description: - stm_-2.00V.cube.iso1e-05.itx: location: Figure_2h/stm_-2.00V.cube.iso1e-05.itx description: - stm_-2.00V.cube.iso1e-06.itx: location: Figure_2h/stm_-2.00V.cube.iso1e-06.itx description: - stm_-2.00V.cube.iso1e-07.itx: location: Figure_2h/stm_-2.00V.cube.iso1e-07.itx description: - stm_+2.00V.cube.iso1e-05.itx: location: Figure_2h/stm_+2.00V.cube.iso1e-05.itx description: - stm_+2.00V.cube.iso1e-06.itx: location: Figure_2h/stm_+2.00V.cube.iso1e-06.itx description: - stm_+2.00V.cube.iso1e-07.itx: location: Figure_2h/stm_+2.00V.cube.iso1e-07.itx description: - weights_h_3.dat: location: Figure_2h/weights_h_3.dat description: - sts_h_3_z_0000.itx: location: Figure_2h/sts_h_3_z_0000.itx description: - sts_h_3_z_0001.itx: location: Figure_2h/sts_h_3_z_0001.itx description: - sts_h_3_z_0002.itx: location: Figure_2h/sts_h_3_z_0002.itx description: - sts_h_3_z_0003.itx: location: Figure_2h/sts_h_3_z_0003.itx description: - sts_h_3_z_0004.itx: location: Figure_2h/sts_h_3_z_0004.itx description: - sts_h_3_z_0005.itx: location: Figure_2h/sts_h_3_z_0005.itx description: - sts_h_3_z_0006.itx: location: Figure_2h/sts_h_3_z_0006.itx description: - sts_h_3_z_0007.itx: location: Figure_2h/sts_h_3_z_0007.itx description: - sts_h_3_z_0008.itx: location: Figure_2h/sts_h_3_z_0008.itx description: - sts_h_3_z_0009.itx: location: Figure_2h/sts_h_3_z_0009.itx description: - sts_h_3_z_0010.itx: location: Figure_2h/sts_h_3_z_0010.itx description: - sts_h_3_z_0011.itx: location: Figure_2h/sts_h_3_z_0011.itx description: - sts_h_3_z_0012.itx: location: Figure_2h/sts_h_3_z_0012.itx description: - sts_h_3_z_0013.itx: location: Figure_2h/sts_h_3_z_0013.itx description: - sts_h_3_z_0014.itx: location: Figure_2h/sts_h_3_z_0014.itx description: - sts_h_3_z_0015.itx: location: Figure_2h/sts_h_3_z_0015.itx description: - sts_h_3_z_0016.itx: location: Figure_2h/sts_h_3_z_0016.itx description: - sts_h_3_z_0017.itx: location: Figure_2h/sts_h_3_z_0017.itx description: - sts_h_3_z_0018.itx: location: Figure_2h/sts_h_3_z_0018.itx description: - sts_h_3_z_0019.itx: location: Figure_2h/sts_h_3_z_0019.itx description: - sts_h_3_z_0020.itx: location: Figure_2h/sts_h_3_z_0020.itx description: - sts_h_3_z_0021.itx: location: Figure_2h/sts_h_3_z_0021.itx description: - sts_h_3_z_0022.itx: location: Figure_2h/sts_h_3_z_0022.itx description: - sts_h_3_z_0023.itx: location: Figure_2h/sts_h_3_z_0023.itx description: - sts_h_3_z_0024.itx: location: Figure_2h/sts_h_3_z_0024.itx description: - sts_h_3_z_0025.itx: location: Figure_2h/sts_h_3_z_0025.itx description: - sts_h_3_z_0026.itx: location: Figure_2h/sts_h_3_z_0026.itx description: - sts_h_3_z_0027.itx: location: Figure_2h/sts_h_3_z_0027.itx description: - sts_h_3_z_0028.itx: location: Figure_2h/sts_h_3_z_0028.itx description: - sts_h_3_z_0029.itx: location: Figure_2h/sts_h_3_z_0029.itx description: - sts_h_3_z_0030.itx: location: Figure_2h/sts_h_3_z_0030.itx description: - sts_h_3_z_0031.itx: location: Figure_2h/sts_h_3_z_0031.itx description: - sts_h_3_z_0032.itx: location: Figure_2h/sts_h_3_z_0032.itx description: - sts_h_3_z_0033.itx: location: Figure_2h/sts_h_3_z_0033.itx description: - sts_h_3_z_0034.itx: location: Figure_2h/sts_h_3_z_0034.itx description: - sts_h_3_z_0035.itx: location: Figure_2h/sts_h_3_z_0035.itx description: - sts_h_3_z_0036.itx: location: Figure_2h/sts_h_3_z_0036.itx description: - sts_h_3_z_0037.itx: location: Figure_2h/sts_h_3_z_0037.itx description: - sts_h_3_z_0038.itx: location: Figure_2h/sts_h_3_z_0038.itx description: - sts_h_3_z_0039.itx: location: Figure_2h/sts_h_3_z_0039.itx description: - sts_h_3_z_0040.itx: location: Figure_2h/sts_h_3_z_0040.itx description: - sts_h_3_z_0041.itx: location: Figure_2h/sts_h_3_z_0041.itx description: - sts_h_3_z_0042.itx: location: Figure_2h/sts_h_3_z_0042.itx description: - sts_h_3_z_0043.itx: location: Figure_2h/sts_h_3_z_0043.itx description: - sts_h_3_z_0044.itx: location: Figure_2h/sts_h_3_z_0044.itx description: - sts_h_3_z_0045.itx: location: Figure_2h/sts_h_3_z_0045.itx description: - sts_h_3_z_0046.itx: location: Figure_2h/sts_h_3_z_0046.itx description: - sts_h_3_z_0047.itx: location: Figure_2h/sts_h_3_z_0047.itx description: - sts_h_3_z_0048.itx: location: Figure_2h/sts_h_3_z_0048.itx description: - sts_h_3_z_0049.itx: location: Figure_2h/sts_h_3_z_0049.itx description: - sts_h_3_z_0050.itx: location: Figure_2h/sts_h_3_z_0050.itx description: - sts_h_3_z_0051.itx: location: Figure_2h/sts_h_3_z_0051.itx description: - sts_h_3_z_0052.itx: location: Figure_2h/sts_h_3_z_0052.itx description: - sts_h_3_z_0053.itx: location: Figure_2h/sts_h_3_z_0053.itx description: - sts_h_3_z_0054.itx: location: Figure_2h/sts_h_3_z_0054.itx description: - sts_h_3_z_0055.itx: location: Figure_2h/sts_h_3_z_0055.itx description: - sts_h_3_z_0056.itx: location: Figure_2h/sts_h_3_z_0056.itx description: - sts_h_3_z_0057.itx: location: Figure_2h/sts_h_3_z_0057.itx description: - sts_h_3_z_0058.itx: location: Figure_2h/sts_h_3_z_0058.itx description: - sts_h_3_z_0059.itx: location: Figure_2h/sts_h_3_z_0059.itx description: - sts_h_3_z_0060.itx: location: Figure_2h/sts_h_3_z_0060.itx description: - sts_h_3_z_0061.itx: location: Figure_2h/sts_h_3_z_0061.itx description: - sts_h_3_z_0062.itx: location: Figure_2h/sts_h_3_z_0062.itx description: - sts_h_3_z_0063.itx: location: Figure_2h/sts_h_3_z_0063.itx description: - sts_h_3_z_0064.itx: location: Figure_2h/sts_h_3_z_0064.itx description: - sts_h_3_z_0065.itx: location: Figure_2h/sts_h_3_z_0065.itx description: - sts_h_3_z_0066.itx: location: Figure_2h/sts_h_3_z_0066.itx description: - sts_h_3_z_0067.itx: location: Figure_2h/sts_h_3_z_0067.itx description: - sts_h_3_z_0068.itx: location: Figure_2h/sts_h_3_z_0068.itx description: - sts_h_3_z_0069.itx: location: Figure_2h/sts_h_3_z_0069.itx description: - sts_h_3_z_0070.itx: location: Figure_2h/sts_h_3_z_0070.itx description: - sts_h_3_z_0071.itx: location: Figure_2h/sts_h_3_z_0071.itx description: - sts_h_3_z_0072.itx: location: Figure_2h/sts_h_3_z_0072.itx description: - sts_h_3_z_0073.itx: location: Figure_2h/sts_h_3_z_0073.itx description: - sts_h_3_z_0074.itx: location: Figure_2h/sts_h_3_z_0074.itx description: - sts_h_3_z_0075.itx: location: Figure_2h/sts_h_3_z_0075.itx description: - sts_h_3_z_0076.itx: location: Figure_2h/sts_h_3_z_0076.itx description: - sts_h_3_z_0077.itx: location: Figure_2h/sts_h_3_z_0077.itx description: - sts_h_3_z_0078.itx: location: Figure_2h/sts_h_3_z_0078.itx description: - sts_h_3_z_0079.itx: location: Figure_2h/sts_h_3_z_0079.itx description: - sts_h_3_z_0080.itx: location: Figure_2h/sts_h_3_z_0080.itx description: - sts_h_5_z_0000.itx: location: Figure_2h/sts_h_5_z_0000.itx description: - sts_h_5_z_0001.itx: location: Figure_2h/sts_h_5_z_0001.itx description: - sts_h_5_z_0002.itx: location: Figure_2h/sts_h_5_z_0002.itx description: - sts_h_5_z_0003.itx: location: Figure_2h/sts_h_5_z_0003.itx description: - sts_h_5_z_0004.itx: location: Figure_2h/sts_h_5_z_0004.itx description: - sts_h_5_z_0005.itx: location: Figure_2h/sts_h_5_z_0005.itx description: - sts_h_5_z_0006.itx: location: Figure_2h/sts_h_5_z_0006.itx description: - sts_h_5_z_0007.itx: location: Figure_2h/sts_h_5_z_0007.itx description: - sts_h_5_z_0008.itx: location: Figure_2h/sts_h_5_z_0008.itx description: - sts_h_5_z_0009.itx: location: Figure_2h/sts_h_5_z_0009.itx description: - sts_h_5_z_0010.itx: location: Figure_2h/sts_h_5_z_0010.itx description: - sts_h_5_z_0011.itx: location: Figure_2h/sts_h_5_z_0011.itx description: - sts_h_5_z_0012.itx: location: Figure_2h/sts_h_5_z_0012.itx description: - sts_h_5_z_0013.itx: location: Figure_2h/sts_h_5_z_0013.itx description: - sts_h_5_z_0014.itx: location: Figure_2h/sts_h_5_z_0014.itx description: - sts_h_5_z_0015.itx: location: Figure_2h/sts_h_5_z_0015.itx description: - sts_h_5_z_0016.itx: location: Figure_2h/sts_h_5_z_0016.itx description: - sts_h_5_z_0017.itx: location: Figure_2h/sts_h_5_z_0017.itx description: - sts_h_5_z_0018.itx: location: Figure_2h/sts_h_5_z_0018.itx description: - sts_h_5_z_0019.itx: location: Figure_2h/sts_h_5_z_0019.itx description: - sts_h_5_z_0020.itx: location: Figure_2h/sts_h_5_z_0020.itx description: - sts_h_5_z_0021.itx: location: Figure_2h/sts_h_5_z_0021.itx description: - sts_h_5_z_0022.itx: location: Figure_2h/sts_h_5_z_0022.itx description: - sts_h_5_z_0023.itx: location: Figure_2h/sts_h_5_z_0023.itx description: - sts_h_5_z_0024.itx: location: Figure_2h/sts_h_5_z_0024.itx description: - sts_h_5_z_0025.itx: location: Figure_2h/sts_h_5_z_0025.itx description: - sts_h_5_z_0026.itx: location: Figure_2h/sts_h_5_z_0026.itx description: - sts_h_5_z_0027.itx: location: Figure_2h/sts_h_5_z_0027.itx description: - sts_h_5_z_0028.itx: location: Figure_2h/sts_h_5_z_0028.itx description: - sts_h_5_z_0029.itx: location: Figure_2h/sts_h_5_z_0029.itx description: - sts_h_5_z_0030.itx: location: Figure_2h/sts_h_5_z_0030.itx description: - sts_h_5_z_0031.itx: location: Figure_2h/sts_h_5_z_0031.itx description: - sts_h_5_z_0032.itx: location: Figure_2h/sts_h_5_z_0032.itx description: - sts_h_5_z_0033.itx: location: Figure_2h/sts_h_5_z_0033.itx description: - sts_h_5_z_0034.itx: location: Figure_2h/sts_h_5_z_0034.itx description: - sts_h_5_z_0035.itx: location: Figure_2h/sts_h_5_z_0035.itx description: - sts_h_5_z_0036.itx: location: Figure_2h/sts_h_5_z_0036.itx description: - sts_h_5_z_0037.itx: location: Figure_2h/sts_h_5_z_0037.itx description: - sts_h_5_z_0038.itx: location: Figure_2h/sts_h_5_z_0038.itx description: - sts_h_5_z_0039.itx: location: Figure_2h/sts_h_5_z_0039.itx description: - sts_h_5_z_0040.itx: location: Figure_2h/sts_h_5_z_0040.itx description: - sts_h_5_z_0041.itx: location: Figure_2h/sts_h_5_z_0041.itx description: - sts_h_5_z_0042.itx: location: Figure_2h/sts_h_5_z_0042.itx description: - sts_h_5_z_0043.itx: location: Figure_2h/sts_h_5_z_0043.itx description: - sts_h_5_z_0044.itx: location: Figure_2h/sts_h_5_z_0044.itx description: - sts_h_5_z_0045.itx: location: Figure_2h/sts_h_5_z_0045.itx description: - sts_h_5_z_0046.itx: location: Figure_2h/sts_h_5_z_0046.itx description: - sts_h_5_z_0047.itx: location: Figure_2h/sts_h_5_z_0047.itx description: - sts_h_5_z_0048.itx: location: Figure_2h/sts_h_5_z_0048.itx description: - sts_h_5_z_0049.itx: location: Figure_2h/sts_h_5_z_0049.itx description: - sts_h_5_z_0050.itx: location: Figure_2h/sts_h_5_z_0050.itx description: - sts_h_5_z_0051.itx: location: Figure_2h/sts_h_5_z_0051.itx description: - sts_h_5_z_0052.itx: location: Figure_2h/sts_h_5_z_0052.itx description: - sts_h_5_z_0053.itx: location: Figure_2h/sts_h_5_z_0053.itx description: - sts_h_5_z_0054.itx: location: Figure_2h/sts_h_5_z_0054.itx description: - sts_h_5_z_0055.itx: location: Figure_2h/sts_h_5_z_0055.itx description: - sts_h_5_z_0056.itx: location: Figure_2h/sts_h_5_z_0056.itx description: - sts_h_5_z_0057.itx: location: Figure_2h/sts_h_5_z_0057.itx description: - sts_h_5_z_0058.itx: location: Figure_2h/sts_h_5_z_0058.itx description: - sts_h_5_z_0059.itx: location: Figure_2h/sts_h_5_z_0059.itx description: - sts_h_5_z_0060.itx: location: Figure_2h/sts_h_5_z_0060.itx description: - sts_h_5_z_0061.itx: location: Figure_2h/sts_h_5_z_0061.itx description: - sts_h_5_z_0062.itx: location: Figure_2h/sts_h_5_z_0062.itx description: - sts_h_5_z_0063.itx: location: Figure_2h/sts_h_5_z_0063.itx description: - sts_h_5_z_0064.itx: location: Figure_2h/sts_h_5_z_0064.itx description: - sts_h_5_z_0065.itx: location: Figure_2h/sts_h_5_z_0065.itx description: - sts_h_5_z_0066.itx: location: Figure_2h/sts_h_5_z_0066.itx description: - sts_h_5_z_0067.itx: location: Figure_2h/sts_h_5_z_0067.itx description: - sts_h_5_z_0068.itx: location: Figure_2h/sts_h_5_z_0068.itx description: - sts_h_5_z_0069.itx: location: Figure_2h/sts_h_5_z_0069.itx description: - sts_h_5_z_0070.itx: location: Figure_2h/sts_h_5_z_0070.itx description: - sts_h_5_z_0071.itx: location: Figure_2h/sts_h_5_z_0071.itx description: - sts_h_5_z_0072.itx: location: Figure_2h/sts_h_5_z_0072.itx description: - sts_h_5_z_0073.itx: location: Figure_2h/sts_h_5_z_0073.itx description: - sts_h_5_z_0074.itx: location: Figure_2h/sts_h_5_z_0074.itx description: - sts_h_5_z_0075.itx: location: Figure_2h/sts_h_5_z_0075.itx description: - sts_h_5_z_0076.itx: location: Figure_2h/sts_h_5_z_0076.itx description: - sts_h_5_z_0077.itx: location: Figure_2h/sts_h_5_z_0077.itx description: - sts_h_5_z_0078.itx: location: Figure_2h/sts_h_5_z_0078.itx description: - sts_h_5_z_0079.itx: location: Figure_2h/sts_h_5_z_0079.itx description: - sts_h_5_z_0080.itx: location: Figure_2h/sts_h_5_z_0080.itx description: - pdos.py: location: Figure_2h/pdos.py description: Figure_3.tgz: description: Comma-separated files for the room-temperature phase of 4, phase after annealing to 300°C, high-resolution STM and UHR-STM images of 2'', DFT-optimized structures of 2'' on Au(111), STS on 2'', and dI/dV maps of 2'' along with the respective DFT LDOS maps. content: - Figure_3a.csv: location: Figure_3/Figure_3a.csv description: - Figure_3a_inset.csv: location: Figure_3/Figure_3a_inset.csv description: - Figure_3b.csv: location: Figure_3/Figure_3b.csv description: - Figure_3c.csv: location: Figure_3/Figure_3c.csv description: - Figure_3d.csv: location: Figure_3/Figure_3d.csv description: - Description_STS.txt: location: Figure_3/Figure_3g/Description_STS.txt description: - STS_molecule_1.csv: location: Figure_3/Figure_3g/STS_molecule_1.csv description: - STS_molecule_2.csv: location: Figure_3/Figure_3g/STS_molecule_2.csv description: - STS_reference_Au(111).csv: location: Figure_3/Figure_3g/STS_reference_Au(111).csv description: - Topography.csv: location: Figure_3/Figure_3g/Topography.csv description: - dIdV_map.csv: location: Figure_3/Figure_3h/Negative_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_3/Figure_3h/Negative_bias/Simulation.csv description: - Topography.csv: location: Figure_3/Figure_3h/Negative_bias/Topography.csv description: - dIdV_map.csv: location: Figure_3/Figure_3h/Positive_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_3/Figure_3h/Positive_bias/Simulation.csv description: - Topography.csv: location: Figure_3/Figure_3h/Positive_bias/Topography.csv description: - README.txt: location: Figure_3/README.txt description: Figure_3_e_and_f.tgz: description: tar of folder containing the inputs and outputs for the DFT geometry optimisations for FDDR_H2 (2'') as exctracted from the AiiDA workchain PK 11572 content: - PK_11572.aiida: location: Figure_3_e_and_f/PK_11572.aiida description: - PK_11572.pdf: location: Figure_3_e_and_f/PK_11572.pdf description: - README.txt: location: Figure_3_e_and_f/README.txt description: Figure_3_h.tgz: description: tar of folder containing input and output file for all STM and STS images of FDDR_H2 and all raw data for STM and STS images at different bias vltages and energies (one cas eis presented in Figure-3h) content: - aiida.out: location: Figure_3_h/FDDR_H2/aiida.out description: - sts_h_3_z_0046.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0046.itx description: - sumbias1.out: location: Figure_3_h/FDDR_H2/sumbias1.out description: - stm_+1.00V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+1.00V.cube.iso1e-06.itx description: - extr_7.out: location: Figure_3_h/FDDR_H2/extr_7.out description: - sts_h_3_z_0020.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0020.itx description: - sts_h_5_z_0007.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0007.itx description: - sts_h_5_z_0020.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0020.itx description: - stm_+0.25V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+0.25V.cube.iso1e-07.itx description: - stm_-1.50V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-1.50V.cube.iso1e-06.itx description: - sts_h_3_z_0037.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0037.itx description: - sts_h_5_z_0063.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0063.itx description: - sts_h_3_z_0048.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0048.itx description: - sts_h_5_z_0064.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0064.itx description: - sts_h_3_z_0078.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0078.itx description: - sts_h_3_z_0009.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0009.itx description: - sts_h_5_z_0029.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0029.itx description: - sts_h_3_z_0077.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0077.itx description: - stm_-0.75V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0012.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0012.itx description: - sts_h_5_z_0016.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0016.itx description: - sts_h_5_z_0013.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0013.itx description: - BASIS_MOLOPT: location: Figure_3_h/FDDR_H2/BASIS_MOLOPT description: - stm_-1.50V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-1.50V.cube.iso1e-05.itx description: - sts_h_5_z_0017.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0017.itx description: - sts_h_5_z_0080.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0080.itx description: - sts_h_3_z_0024.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0024.itx description: - sts_h_5_z_0046.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0046.itx description: - sts_h_3_z_0021.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0021.itx description: - stm_+0.50V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+0.50V.cube.iso1e-07.itx description: - sts_h_3_z_0069.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0069.itx description: - sts_h_3_z_0010.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0010.itx description: - sts_h_3_z_0073.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0073.itx description: - stm_-1.75V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-1.75V.cube.iso1e-05.itx description: - sts_h_3_z_0067.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0067.itx description: - stm_+0.50V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+0.50V.cube.iso1e-05.itx description: - sts_h_3_z_0026.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0026.itx description: - sts_h_5_z_0051.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0051.itx description: - sts_h_5_z_0075.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0075.itx description: - sts_h_3_z_0034.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0034.itx description: - sts_h_5_z_0061.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0061.itx description: - sts_h_3_z_0022.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0022.itx description: - sts_h_5_z_0068.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0068.itx description: - stm_+1.50V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+1.50V.cube.iso1e-07.itx description: - stm_-0.50V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-0.50V.cube.iso1e-06.itx description: - run_extrapolation: location: Figure_3_h/FDDR_H2/run_extrapolation description: - extr_2.out: location: Figure_3_h/FDDR_H2/extr_2.out description: - sts_h_5_z_0001.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0001.itx description: - sts_h_5_z_0027.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0027.itx description: - sts_h_5_z_0078.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0078.itx description: - stm_-1.00V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-1.00V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+1.75V.cube.iso1e-06.itx description: - sts_h_3_z_0052.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0052.itx description: - sts_h_3_z_0030.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0030.itx description: - sts_h_5_z_0067.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0067.itx description: - sts_h_5_z_0052.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0052.itx description: - sts_h_5_z_0012.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0012.itx description: - sts_h_5_z_0079.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0079.itx description: - mol_on_slab.xyz: location: Figure_3_h/FDDR_H2/mol_on_slab.xyz description: - sts_h_3_z_0019.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0019.itx description: - run: location: Figure_3_h/FDDR_H2/run description: - sts_h_3_z_0053.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0053.itx description: - sts_h_3_z_0025.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0025.itx description: - sts_h_3_z_0072.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0072.itx description: - stm_+2.00V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+2.00V.cube.iso1e-06.itx description: - weights_h_3.dat: location: Figure_3_h/FDDR_H2/weights_h_3.dat description: - sts_h_5_z_0033.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0033.itx description: - stm_+2.00V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+2.00V.cube.iso1e-07.itx description: - extr_8.out: location: Figure_3_h/FDDR_H2/extr_8.out description: - sts_h_5_z_0004.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0004.itx description: - sts_h_5_z_0036.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0036.itx description: - stm_+0.75V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+0.75V.cube.iso1e-07.itx description: - sts_h_5_z_0070.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0070.itx description: - sts_h_3_z_0039.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0039.itx description: - sts_h_3_z_0011.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0011.itx description: - para.sh: location: Figure_3_h/FDDR_H2/para.sh description: - sts_h_5_z_0049.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0049.itx description: - sts_h_3_z_0042.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0042.itx description: - run_all: location: Figure_3_h/FDDR_H2/run_all description: - sts_h_3_z_0002.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0002.itx description: - stm_-1.25V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-1.25V.cube.iso1e-07.itx description: - sts_h_5_z_0038.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0038.itx description: - sts_h_3_z_0001.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0001.itx description: - sts_h_3_z_0005.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0005.itx description: - stm_+0.75V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0056.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0056.itx description: - sts_h_5_z_0005.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0005.itx description: - stm_+1.25V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+1.25V.cube.iso1e-05.itx description: - stm_+0.25V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+0.25V.cube.iso1e-05.itx description: - sts_h_3_z_0071.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0071.itx description: - sts_h_5_z_0042.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0042.itx description: - sts_h_3_z_0065.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0065.itx description: - cp2k.inp: location: Figure_3_h/FDDR_H2/cp2k.inp description: - sts_h_5_z_0076.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0076.itx description: - sts_h_5_z_0047.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0047.itx description: - sts_h_3_z_0029.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0029.itx description: - sts_h_5_z_0077.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0077.itx description: - stm_+1.00V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+1.00V.cube.iso1e-07.itx description: - sts_h_3_z_0061.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0061.itx description: - stm_-1.75V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-1.75V.cube.iso1e-07.itx description: - sts_h_5_z_0059.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0059.itx description: - stm_-0.75V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-0.75V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+1.75V.cube.iso1e-07.itx description: - POTENTIAL: location: Figure_3_h/FDDR_H2/POTENTIAL description: - sts_h_5_z_0003.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0003.itx description: - sts_h_3_z_0070.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0070.itx description: - extr_3.out: location: Figure_3_h/FDDR_H2/extr_3.out description: - sts_h_3_z_0043.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0043.itx description: - sts_h_3_z_0004.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0004.itx description: - sts_h_3_z_0066.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0066.itx description: - sts_h_5_z_0041.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0041.itx description: - sts_h_5_z_0037.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0037.itx description: - sts_h_5_z_0019.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0019.itx description: - stm_-1.00V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-1.00V.cube.iso1e-07.itx description: - sts_h_3_z_0000.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0000.itx description: - sts_h_3_z_0008.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0008.itx description: - sts_h_5_z_0043.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0043.itx description: - sts_h_5_z_0054.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0054.itx description: - stm_-1.50V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-1.50V.cube.iso1e-07.itx description: - stm_+0.75V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+0.75V.cube.iso1e-05.itx description: - sts_h_5_z_0058.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0058.itx description: - stm_+2.00V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+2.00V.cube.iso1e-05.itx description: - sts_h_3_z_0040.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0040.itx description: - p.xyz: location: Figure_3_h/FDDR_H2/p.xyz description: - sts_h_5_z_0039.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0039.itx description: - sts_h_5_z_0035.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0035.itx description: - sts_h_5_z_0065.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0065.itx description: - sts_h_5_z_0074.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0074.itx description: - sts_h_5_z_0056.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0056.itx description: - stm_-0.50V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-0.50V.cube.iso1e-07.itx description: - sts_h_3_z_0014.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0014.itx description: - sts_h_3_z_0017.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0017.itx description: - dftd3.dat: location: Figure_3_h/FDDR_H2/dftd3.dat description: - extr_5.out: location: Figure_3_h/FDDR_H2/extr_5.out description: - sts_h_3_z_0059.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0059.itx description: - sts_h_5_z_0026.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0026.itx description: - sts_h_5_z_0015.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0015.itx description: - stm_-0.50V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-0.50V.cube.iso1e-05.itx description: - sts_h_3_z_0076.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0076.itx description: - sts_h_3_z_0023.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0023.itx description: - sts_h_5_z_0044.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0044.itx description: - stm_-1.00V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-1.00V.cube.iso1e-06.itx description: - sts_h_3_z_0038.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0038.itx description: - sts_h_3_z_0064.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0064.itx description: - sts_h_3_z_0032.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0032.itx description: - sts_h_5_z_0031.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0031.itx description: - stm_+1.25V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_+1.25V.cube.iso1e-07.itx description: - sts_h_3_z_0050.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0050.itx description: - weights_h_5.dat: location: Figure_3_h/FDDR_H2/weights_h_5.dat description: - extr_4.out: location: Figure_3_h/FDDR_H2/extr_4.out description: - cp2k.out: location: Figure_3_h/FDDR_H2/cp2k.out description: - stm_+1.50V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+1.50V.cube.iso1e-05.itx description: - sts_h_3_z_0063.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0063.itx description: - stm_-1.25V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-1.25V.cube.iso1e-06.itx description: - sts_h_5_z_0053.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0053.itx description: - sts_h_5_z_0066.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0066.itx description: - sts_h_5_z_0062.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0062.itx description: - sts_h_3_z_0055.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0055.itx description: - sts_h_5_z_0050.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0050.itx description: - sts_h_3_z_0044.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0044.itx description: - sts_h_5_z_0045.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0045.itx description: - sts_h_5_z_0018.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0018.itx description: - sts_h_5_z_0069.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0069.itx description: - extr_9.out: location: Figure_3_h/FDDR_H2/extr_9.out description: - stm_-2.00V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-2.00V.cube.iso1e-05.itx description: - sts_h_3_z_0075.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0075.itx description: - sts_h_5_z_0009.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0009.itx description: - extr_1.out: location: Figure_3_h/FDDR_H2/extr_1.out description: - sts_h_3_z_0049.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0049.itx description: - sts_h_3_z_0060.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0060.itx description: - sts_h_5_z_0008.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0008.itx description: - sts_h_3_z_0028.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0028.itx description: - stm_-2.00V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-2.00V.cube.iso1e-06.itx description: - sts_h_5_z_0071.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0071.itx description: - sts_h_5_z_0024.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0024.itx description: - stm_+0.50V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+0.50V.cube.iso1e-06.itx description: - stm_-1.75V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-1.75V.cube.iso1e-06.itx description: - extrapolation.log: location: Figure_3_h/FDDR_H2/extrapolation.log description: - stm_+1.25V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+1.25V.cube.iso1e-06.itx description: - sts_h_3_z_0018.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0018.itx description: - sts_h_5_z_0057.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0057.itx description: - sts_h_3_z_0074.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0074.itx description: - sts_h_5_z_0034.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0034.itx description: - stm_-0.25V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_-0.25V.cube.iso1e-06.itx description: - sts_h_3_z_0045.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0045.itx description: - aiida-1.restart: location: Figure_3_h/FDDR_H2/aiida-1.restart description: - sts_h_5_z_0006.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0006.itx description: - sts_h_3_z_0013.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0013.itx description: - sts_h_3_z_0035.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0035.itx description: - sts_h_3_z_0062.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0062.itx description: - sts_h_5_z_0055.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0055.itx description: - sts_h_5_z_0025.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0025.itx description: - sts_h_5_z_0000.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0000.itx description: - sts_h_5_z_0032.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0032.itx description: - sts_h_3_z_0054.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0054.itx description: - sts_h_5_z_0014.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0014.itx description: - stm_+1.00V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+1.00V.cube.iso1e-05.itx description: - extr_6.out: location: Figure_3_h/FDDR_H2/extr_6.out description: - sts_h_3_z_0079.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0079.itx description: - sts_h_5_z_0021.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0021.itx description: - sts_h_5_z_0002.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0002.itx description: - sts_h_3_z_0068.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0068.itx description: - sts_h_3_z_0051.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0051.itx description: - stm_-1.25V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-1.25V.cube.iso1e-05.itx description: - sts_h_5_z_0023.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0023.itx description: - _aiidasubmit.sh: location: Figure_3_h/FDDR_H2/_aiidasubmit.sh description: - sts_h_5_z_0030.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0030.itx description: - stm_-0.75V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-0.75V.cube.iso1e-07.itx description: - sts_h_3_z_0006.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0006.itx description: - sts_h_5_z_0011.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0011.itx description: - stm_-0.25V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-0.25V.cube.iso1e-07.itx description: - sts_h_3_z_0016.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0016.itx description: - sts_h_5_z_0060.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0060.itx description: - stm_-2.00V.cube.iso1e-07.itx: location: Figure_3_h/FDDR_H2/stm_-2.00V.cube.iso1e-07.itx description: - sts_h_3_z_0057.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0057.itx description: - sts_h_5_z_0022.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0022.itx description: - stm_+1.50V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+1.50V.cube.iso1e-06.itx description: - sts_h_5_z_0040.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0040.itx description: - sumbias2.out: location: Figure_3_h/FDDR_H2/sumbias2.out description: - extr_0.out: location: Figure_3_h/FDDR_H2/extr_0.out description: - sts_h_3_z_0033.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0033.itx description: - sts_h_5_z_0028.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0028.itx description: - sts_h_5_z_0010.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0010.itx description: - sts_h_5_z_0072.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0072.itx description: - sts_h_5_z_0048.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0048.itx description: - sts_h_3_z_0003.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0003.itx description: - sts_h_3_z_0041.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0041.itx description: - stm_-0.25V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_-0.25V.cube.iso1e-05.itx description: - aiida.inp: location: Figure_3_h/FDDR_H2/aiida.inp description: - sts_h_3_z_0047.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0047.itx description: - sts_h_3_z_0031.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0031.itx description: - sts_h_3_z_0027.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0027.itx description: - sts_h_3_z_0058.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0058.itx description: - sts_h_3_z_0015.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0015.itx description: - stm_+0.25V.cube.iso1e-06.itx: location: Figure_3_h/FDDR_H2/stm_+0.25V.cube.iso1e-06.itx description: - sts_h_3_z_0036.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0036.itx description: - sts_h_3_z_0080.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0080.itx description: - sts_h_3_z_0007.itx: location: Figure_3_h/FDDR_H2/sts_h_3_z_0007.itx description: - stm_+1.75V.cube.iso1e-05.itx: location: Figure_3_h/FDDR_H2/stm_+1.75V.cube.iso1e-05.itx description: - sts_h_5_z_0073.itx: location: Figure_3_h/FDDR_H2/sts_h_5_z_0073.itx description: - README.txt: location: Figure_3_h/README.txt description: Figure_4.tgz: description: Comma-separated files for the atomic manipulation sequence of 2'' to generate 2, high-resolution STM and UHR-STM images of 2, DFT-optimized structures of 2 on Au(111), STS on 2, and dI/dV maps of 2 along with the respective DFT LDOS maps. content: - Figure_4a.csv: location: Figure_4/Figure_4a.csv description: - Figure_4b.csv: location: Figure_4/Figure_4b.csv description: - Figure_4c.csv: location: Figure_4/Figure_4c.csv description: - Figure_4d.csv: location: Figure_4/Figure_4d.csv description: - Figure_4e.csv: location: Figure_4/Figure_4e.csv description: - Description_STS.txt: location: Figure_4/Figure_4h/Description_STS.txt description: - STS_molecule.csv: location: Figure_4/Figure_4h/STS_molecule.csv description: - STS_reference_Au(111).csv: location: Figure_4/Figure_4h/STS_reference_Au(111).csv description: - Topography.csv: location: Figure_4/Figure_4h/Topography.csv description: - dIdV_map.csv: location: Figure_4/Figure_4i/Negative_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_4/Figure_4i/Negative_bias/Simulation.csv description: - Topography.csv: location: Figure_4/Figure_4i/Negative_bias/Topography.csv description: - dIdV_map.csv: location: Figure_4/Figure_4i/Positive_bias/dIdV_map.csv description: - Simulation.csv: location: Figure_4/Figure_4i/Positive_bias/Simulation.csv description: - Topography.csv: location: Figure_4/Figure_4i/Positive_bias/Topography.csv description: - README.txt: location: Figure_4/README.txt description: Figure_4_f_and_g.tgz: description: tar of folder containing the inputs and outputs for the DFT geometry optimisations for FDDR as exctracted from the AiiDA workchain PK 9414 content: - PK_9414.aiida: location: Figure_4_f_and_g/PK_9414.aiida description: - PK_9414.pdf: location: Figure_4_f_and_g/PK_9414.pdf description: - README.txt: location: Figure_4_f_and_g/README.txt description: Figure_4_i.tgz: description: tar of folder containing input and output file for all STM and STS images of FDDR and all raw data for STM and STS images at different bias vltages and energies (one case is presented in Figure-4i) inputs and outputs for the GW calculations of FDDR content: - PROJ-k1-1.pdos: location: Figure_4_i/FDDR_STM/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_4_i/FDDR_STM/PROJ-k2-1.pdos description: - PROJ-k3-1.pdos: location: Figure_4_i/FDDR_STM/PROJ-k3-1.pdos description: - PROJ-list1-1.pdos: location: Figure_4_i/FDDR_STM/PROJ-list1-1.pdos description: - PROJ-list2-1.pdos: location: Figure_4_i/FDDR_STM/PROJ-list2-1.pdos description: - cp2k.out: location: Figure_4_i/FDDR_STM/cp2k.out description: - core.27389: location: Figure_4_i/FDDR_STM/core.27389 description: - extrapolation.log: location: Figure_4_i/FDDR_STM/extrapolation.log description: - extr_6.out: location: Figure_4_i/FDDR_STM/extr_6.out description: - extr_7.out: location: Figure_4_i/FDDR_STM/extr_7.out description: - extr_13.out: location: Figure_4_i/FDDR_STM/extr_13.out description: - extr_3.out: location: Figure_4_i/FDDR_STM/extr_3.out description: - extr_8.out: location: Figure_4_i/FDDR_STM/extr_8.out description: - extr_9.out: location: Figure_4_i/FDDR_STM/extr_9.out description: - extr_11.out: location: Figure_4_i/FDDR_STM/extr_11.out description: - extr_5.out: location: Figure_4_i/FDDR_STM/extr_5.out description: - extr_10.out: location: Figure_4_i/FDDR_STM/extr_10.out description: - extr_19.out: location: Figure_4_i/FDDR_STM/extr_19.out description: - extr_18.out: location: Figure_4_i/FDDR_STM/extr_18.out description: - extr_12.out: location: Figure_4_i/FDDR_STM/extr_12.out description: - extr_14.out: location: Figure_4_i/FDDR_STM/extr_14.out description: - extr_15.out: location: Figure_4_i/FDDR_STM/extr_15.out description: - extr_4.out: location: Figure_4_i/FDDR_STM/extr_4.out description: - extr_17.out: location: Figure_4_i/FDDR_STM/extr_17.out description: - extr_1.out: location: Figure_4_i/FDDR_STM/extr_1.out description: - extr_2.out: location: Figure_4_i/FDDR_STM/extr_2.out description: - extr_16.out: location: Figure_4_i/FDDR_STM/extr_16.out description: - extr_0.out: location: Figure_4_i/FDDR_STM/extr_0.out description: - hartree.cube.z3.00: location: Figure_4_i/FDDR_STM/hartree.cube.z3.00 description: - run: location: Figure_4_i/FDDR_STM/run description: - run_extrapolation: location: Figure_4_i/FDDR_STM/run_extrapolation description: - run_stm: location: Figure_4_i/FDDR_STM/run_stm description: - run_sts: location: Figure_4_i/FDDR_STM/run_sts description: - run_sumbias: location: Figure_4_i/FDDR_STM/run_sumbias description: - dftd3.dat: location: Figure_4_i/FDDR_STM/dftd3.dat description: - BR: location: Figure_4_i/FDDR_STM/BR description: - GR: location: Figure_4_i/FDDR_STM/GR description: - p.xyz: location: Figure_4_i/FDDR_STM/p.xyz description: - cp2k.inp: location: Figure_4_i/FDDR_STM/cp2k.inp description: - cp2k.out: location: Figure_4_i/FDDR_STM/GAS/cp2k.out description: - PROJ-k1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_4_i/FDDR_STM/GAS/PROJ-k2-1.pdos description: - PROJ-list1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/PROJ-list1-1.pdos description: - cp2k.out_no_spin_guess: location: Figure_4_i/FDDR_STM/GAS/cp2k.out_no_spin_guess description: - PROJ-pos-1.xyz: location: Figure_4_i/FDDR_STM/GAS/PROJ-pos-1.xyz description: - PROJ-BFGS.Hessian: location: Figure_4_i/FDDR_STM/GAS/PROJ-BFGS.Hessian description: - PROJ-1.restart: location: Figure_4_i/FDDR_STM/GAS/PROJ-1.restart description: - geo_opt.inp: location: Figure_4_i/FDDR_STM/GAS/geo_opt.inp description: - PROJ-ALPHA_k1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-ALPHA_k1-1.pdos description: - PROJ-ALPHA_k2-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-ALPHA_k2-1.pdos description: - PROJ-ALPHA_list1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-ALPHA_list1-1.pdos description: - PROJ-BETA_k1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-BETA_k1-1.pdos description: - PROJ-BETA_k2-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-BETA_k2-1.pdos description: - PROJ-BETA_list1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/NO_SPIN_GUESS/PROJ-BETA_list1-1.pdos description: - cp2k.out: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM/cp2k.out description: - p.xyz: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM/p.xyz description: - cp2k.inp: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM/cp2k.inp description: - run: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM/run description: - RI_HFX_BASIS_all: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM/RI_HFX_BASIS_all description: - run: location: Figure_4_i/FDDR_STM/GAS/run description: - p.xyz: location: Figure_4_i/FDDR_STM/GAS/p.xyz description: - cp2k.inp: location: Figure_4_i/FDDR_STM/GAS/cp2k.inp description: - cp2k.out: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/cp2k.out description: - PROJ-k1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/PROJ-k1-1.pdos description: - PROJ-k2-1.pdos: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/PROJ-k2-1.pdos description: - PROJ-list1-1.pdos: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/PROJ-list1-1.pdos description: - run: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/run description: - cp2k.inp: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/cp2k.inp description: - p.xyz: location: Figure_4_i/FDDR_STM/GAS/DIAG_NM/p.xyz description: - cp2k.out: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM_IC/cp2k.out description: - cp2k.inp: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM_IC/cp2k.inp description: - run: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM_IC/run description: - p.xyz: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM_IC/p.xyz description: - RI_HFX_BASIS_all: location: Figure_4_i/FDDR_STM/GAS/GW_PBE0_AM_IC/RI_HFX_BASIS_all description: - para.sh: location: Figure_4_i/FDDR_STM/para.sh description: - run_all: location: Figure_4_i/FDDR_STM/run_all description: - sumbias1.out: location: Figure_4_i/FDDR_STM/sumbias1.out description: - sumbias2.out: location: Figure_4_i/FDDR_STM/sumbias2.out description: - stm_-0.25V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-0.25V.cube.iso1e-05.itx description: - stm_-0.25V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-0.25V.cube.iso1e-06.itx description: - stm_-0.25V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-0.25V.cube.iso1e-07.itx description: - stm_+0.25V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+0.25V.cube.iso1e-05.itx description: - stm_+0.25V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+0.25V.cube.iso1e-06.itx description: - stm_+0.25V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+0.25V.cube.iso1e-07.itx description: - stm_-0.50V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-0.50V.cube.iso1e-05.itx description: - stm_-0.50V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-0.50V.cube.iso1e-06.itx description: - stm_-0.50V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-0.50V.cube.iso1e-07.itx description: - stm_+0.50V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+0.50V.cube.iso1e-05.itx description: - stm_+0.50V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+0.50V.cube.iso1e-06.itx description: - stm_+0.50V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+0.50V.cube.iso1e-07.itx description: - stm_-0.75V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-0.75V.cube.iso1e-05.itx description: - stm_-0.75V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-0.75V.cube.iso1e-06.itx description: - stm_-0.75V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-0.75V.cube.iso1e-07.itx description: - stm_+0.75V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+0.75V.cube.iso1e-05.itx description: - stm_+0.75V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+0.75V.cube.iso1e-06.itx description: - stm_+0.75V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+0.75V.cube.iso1e-07.itx description: - stm_-1.00V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-1.00V.cube.iso1e-05.itx description: - stm_-1.00V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-1.00V.cube.iso1e-06.itx description: - stm_-1.00V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-1.00V.cube.iso1e-07.itx description: - stm_+1.00V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+1.00V.cube.iso1e-05.itx description: - stm_+1.00V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+1.00V.cube.iso1e-06.itx description: - stm_+1.00V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+1.00V.cube.iso1e-07.itx description: - stm_-1.25V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-1.25V.cube.iso1e-05.itx description: - stm_-1.25V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-1.25V.cube.iso1e-06.itx description: - stm_-1.25V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-1.25V.cube.iso1e-07.itx description: - stm_+1.25V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+1.25V.cube.iso1e-05.itx description: - stm_+1.25V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+1.25V.cube.iso1e-06.itx description: - stm_+1.25V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+1.25V.cube.iso1e-07.itx description: - stm_-1.50V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-1.50V.cube.iso1e-05.itx description: - stm_-1.50V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-1.50V.cube.iso1e-06.itx description: - stm_-1.50V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-1.50V.cube.iso1e-07.itx description: - stm_+1.50V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+1.50V.cube.iso1e-05.itx description: - stm_+1.50V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+1.50V.cube.iso1e-06.itx description: - stm_+1.50V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+1.50V.cube.iso1e-07.itx description: - stm_-1.75V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-1.75V.cube.iso1e-05.itx description: - stm_-1.75V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-1.75V.cube.iso1e-06.itx description: - stm_-1.75V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-1.75V.cube.iso1e-07.itx description: - stm_+1.75V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+1.75V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+1.75V.cube.iso1e-06.itx description: - stm_+1.75V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+1.75V.cube.iso1e-07.itx description: - stm_-2.00V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_-2.00V.cube.iso1e-05.itx description: - stm_-2.00V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_-2.00V.cube.iso1e-06.itx description: - stm_-2.00V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_-2.00V.cube.iso1e-07.itx description: - stm_+2.00V.cube.iso1e-05.itx: location: Figure_4_i/FDDR_STM/stm_+2.00V.cube.iso1e-05.itx description: - stm_+2.00V.cube.iso1e-06.itx: location: Figure_4_i/FDDR_STM/stm_+2.00V.cube.iso1e-06.itx description: - stm_+2.00V.cube.iso1e-07.itx: location: Figure_4_i/FDDR_STM/stm_+2.00V.cube.iso1e-07.itx description: - weights_h_5.dat: location: Figure_4_i/FDDR_STM/weights_h_5.dat description: - weights_h_3.dat: location: Figure_4_i/FDDR_STM/weights_h_3.dat description: - sts_h_3_z_0000.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0000.itx description: - sts_h_3_z_0001.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0001.itx description: - sts_h_3_z_0002.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0002.itx description: - sts_h_3_z_0003.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0003.itx description: - sts_h_3_z_0004.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0004.itx description: - sts_h_3_z_0005.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0005.itx description: - sts_h_3_z_0006.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0006.itx description: - sts_h_3_z_0007.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0007.itx description: - sts_h_3_z_0008.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0008.itx description: - sts_h_3_z_0009.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0009.itx description: - sts_h_3_z_0010.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0010.itx description: - sts_h_3_z_0011.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0011.itx description: - sts_h_3_z_0012.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0012.itx description: - sts_h_3_z_0013.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0013.itx description: - sts_h_3_z_0014.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0014.itx description: - sts_h_3_z_0015.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0015.itx description: - sts_h_3_z_0016.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0016.itx description: - sts_h_3_z_0017.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0017.itx description: - sts_h_3_z_0018.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0018.itx description: - sts_h_3_z_0019.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0019.itx description: - sts_h_3_z_0020.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0020.itx description: - sts_h_3_z_0021.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0021.itx description: - sts_h_3_z_0022.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0022.itx description: - sts_h_3_z_0023.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0023.itx description: - sts_h_3_z_0024.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0024.itx description: - sts_h_3_z_0025.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0025.itx description: - sts_h_3_z_0026.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0026.itx description: - sts_h_3_z_0027.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0027.itx description: - sts_h_3_z_0028.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0028.itx description: - sts_h_3_z_0029.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0029.itx description: - sts_h_3_z_0030.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0030.itx description: - sts_h_3_z_0031.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0031.itx description: - sts_h_3_z_0032.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0032.itx description: - sts_h_3_z_0033.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0033.itx description: - sts_h_3_z_0034.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0034.itx description: - 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sts_h_3_z_0047.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0047.itx description: - sts_h_3_z_0048.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0048.itx description: - sts_h_3_z_0049.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0049.itx description: - sts_h_3_z_0050.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0050.itx description: - sts_h_3_z_0051.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0051.itx description: - sts_h_3_z_0052.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0052.itx description: - sts_h_3_z_0053.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0053.itx description: - sts_h_3_z_0054.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0054.itx description: - sts_h_3_z_0055.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0055.itx description: - sts_h_3_z_0056.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0056.itx description: - sts_h_3_z_0057.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0057.itx description: - sts_h_3_z_0058.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0058.itx description: - sts_h_3_z_0059.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0059.itx description: - sts_h_3_z_0060.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0060.itx description: - sts_h_3_z_0061.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0061.itx description: - sts_h_3_z_0062.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0062.itx description: - sts_h_3_z_0063.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0063.itx description: - sts_h_3_z_0064.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0064.itx description: - sts_h_3_z_0065.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0065.itx description: - sts_h_3_z_0066.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0066.itx description: - sts_h_3_z_0067.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0067.itx description: - sts_h_3_z_0068.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0068.itx description: - sts_h_3_z_0069.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0069.itx description: - sts_h_3_z_0070.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0070.itx description: - sts_h_3_z_0071.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0071.itx description: - sts_h_3_z_0072.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0072.itx description: - sts_h_3_z_0073.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0073.itx description: - sts_h_3_z_0074.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0074.itx description: - sts_h_3_z_0075.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0075.itx description: - sts_h_3_z_0076.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0076.itx description: - sts_h_3_z_0077.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0077.itx description: - sts_h_3_z_0078.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0078.itx description: - sts_h_3_z_0079.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0079.itx description: - sts_h_3_z_0080.itx: location: Figure_4_i/FDDR_STM/sts_h_3_z_0080.itx description: - sts_h_5_z_0000.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0000.itx description: - sts_h_5_z_0001.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0001.itx description: - 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sts_h_5_z_0026.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0026.itx description: - sts_h_5_z_0027.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0027.itx description: - sts_h_5_z_0028.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0028.itx description: - sts_h_5_z_0029.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0029.itx description: - sts_h_5_z_0030.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0030.itx description: - sts_h_5_z_0031.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0031.itx description: - sts_h_5_z_0032.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0032.itx description: - sts_h_5_z_0033.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0033.itx description: - sts_h_5_z_0034.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0034.itx description: - sts_h_5_z_0035.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0035.itx description: - sts_h_5_z_0036.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0036.itx description: - sts_h_5_z_0037.itx: location: Figure_4_i/FDDR_STM/sts_h_5_z_0037.itx description: - 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PROJ-BETA_k1-1.pdos: location: Figure_5_a_and_b/PTC_FDDR_CP2K/PTC/FM/PROJ-BETA_k1-1.pdos description: - PROJ-BETA_k4-1.pdos: location: Figure_5_a_and_b/PTC_FDDR_CP2K/PTC/FM/PROJ-BETA_k4-1.pdos description: Figure_S1.tgz: description: Comma-separated files for the room-temperature phase of 3 showing individual molecules and various self-assembled structures, DFT-optimized structures of 3 on Au(111), and simulated STM image of 3 on Au(111). content: - Figure_S1a.csv: location: Figure_S1/Figure_S1a.csv description: - Figure_S1b.csv: location: Figure_S1/Figure_S1b.csv description: - Figure_S1c.csv: location: Figure_S1/Figure_S1c.csv description: - Figure_S1d.csv: location: Figure_S1/Figure_S1d.csv description: - Figure_S1e.csv: location: Figure_S1/Figure_S1e.csv description: - Figure_S1h.csv: location: Figure_S1/Figure_S1h.csv description: - Figure_S1i.csv: location: Figure_S1/Figure_S1i.csv description: - README.txt: location: Figure_S1/README.txt description: Figure_S1_f_and_g.tgz: description: tar of folder ontaining the inputs and outputs for the DFT geometry optimisations for PTC precursor as exctracted from the AiiDA workchain PK 13495 content: - PK_13495.aiida: location: Figure_S1_f_and_g/PK_13495.aiida description: - PK_13495.pdf: location: Figure_S1_f_and_g/PK_13495.pdf description: - README.txt: location: Figure_S1_f_and_g/README.txt description: Figure_S1_h_and_i.tgz: description: tar of folder containing input and output file for all STM and STS images of PTC precursor and all raw data for STM and STS images at different bias vltages and energies content: - aiida.out: location: Figure_S1_h_and_i/PTC_PREC_STM/aiida.out description: - sts_h_3_z_0046.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0046.itx description: - sumbias1.out: location: Figure_S1_h_and_i/PTC_PREC_STM/sumbias1.out description: - stm_+1.00V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.00V.cube.iso1e-06.itx description: - extr_7.out: location: Figure_S1_h_and_i/PTC_PREC_STM/extr_7.out description: - sts_h_3_z_0020.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0020.itx description: - sts_h_5_z_0007.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0007.itx description: - sts_h_5_z_0020.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0020.itx description: - stm_+0.25V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.25V.cube.iso1e-07.itx description: - stm_-1.50V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.50V.cube.iso1e-06.itx description: - sts_h_3_z_0037.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0037.itx description: - sts_h_5_z_0063.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0063.itx description: - sts_h_3_z_0048.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0048.itx description: - sts_h_5_z_0064.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0064.itx description: - sts_h_3_z_0078.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0078.itx description: - sts_h_3_z_0009.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0009.itx description: - sts_h_5_z_0029.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0029.itx description: - sts_h_3_z_0077.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0077.itx description: - stm_-0.75V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0012.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0012.itx description: - sts_h_5_z_0016.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0016.itx description: - sts_h_5_z_0013.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0013.itx description: - stm_-1.50V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.50V.cube.iso1e-05.itx description: - sts_h_5_z_0017.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0017.itx description: - sts_h_5_z_0080.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0080.itx description: - sts_h_3_z_0024.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0024.itx description: - sts_h_5_z_0046.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0046.itx description: - sts_h_3_z_0021.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0021.itx description: - stm_+0.50V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.50V.cube.iso1e-07.itx description: - sts_h_3_z_0069.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0069.itx description: - sts_h_3_z_0010.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0010.itx description: - sts_h_3_z_0073.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0073.itx description: - stm_-1.75V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.75V.cube.iso1e-05.itx description: - sts_h_3_z_0067.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0067.itx description: - stm_+0.50V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.50V.cube.iso1e-05.itx description: - sts_h_3_z_0026.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0026.itx description: - sts_h_5_z_0051.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0051.itx description: - sts_h_5_z_0075.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0075.itx description: - sts_h_3_z_0034.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0034.itx description: - sts_h_5_z_0061.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0061.itx description: - sts_h_3_z_0022.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0022.itx description: - sts_h_5_z_0068.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0068.itx description: - stm_+1.50V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.50V.cube.iso1e-07.itx description: - stm_-0.50V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-0.50V.cube.iso1e-06.itx description: - run_extrapolation: location: Figure_S1_h_and_i/PTC_PREC_STM/run_extrapolation description: - extr_2.out: location: Figure_S1_h_and_i/PTC_PREC_STM/extr_2.out description: - sts_h_5_z_0001.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0001.itx description: - sts_h_5_z_0027.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0027.itx description: - sts_h_5_z_0078.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0078.itx description: - stm_-1.00V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.00V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.75V.cube.iso1e-06.itx description: - sts_h_3_z_0052.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0052.itx description: - sts_h_3_z_0030.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0030.itx description: - sts_h_5_z_0067.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0067.itx description: - sts_h_5_z_0052.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0052.itx description: - sts_h_5_z_0012.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0012.itx description: - sts_h_5_z_0079.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0079.itx description: - mol_on_slab.xyz: location: Figure_S1_h_and_i/PTC_PREC_STM/mol_on_slab.xyz description: - sts_h_3_z_0019.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0019.itx description: - sts_h_3_z_0053.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0053.itx description: - sts_h_3_z_0025.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0025.itx description: - sts_h_3_z_0072.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0072.itx description: - stm_+2.00V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+2.00V.cube.iso1e-06.itx description: - weights_h_3.dat: location: Figure_S1_h_and_i/PTC_PREC_STM/weights_h_3.dat description: - sts_h_5_z_0033.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0033.itx description: - stm_+2.00V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+2.00V.cube.iso1e-07.itx description: - extr_8.out: location: Figure_S1_h_and_i/PTC_PREC_STM/extr_8.out description: - sts_h_5_z_0004.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0004.itx description: - sts_h_5_z_0036.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0036.itx description: - stm_+0.75V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.75V.cube.iso1e-07.itx description: - sts_h_5_z_0070.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0070.itx description: - sts_h_3_z_0039.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0039.itx description: - sts_h_3_z_0011.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0011.itx description: - para.sh: location: Figure_S1_h_and_i/PTC_PREC_STM/para.sh description: - sts_h_5_z_0049.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0049.itx description: - sts_h_3_z_0042.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0042.itx description: - run_all: location: Figure_S1_h_and_i/PTC_PREC_STM/run_all description: - sts_h_3_z_0002.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0002.itx description: - stm_-1.25V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.25V.cube.iso1e-07.itx description: - sts_h_5_z_0038.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0038.itx description: - sts_h_3_z_0001.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0001.itx description: - sts_h_3_z_0005.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0005.itx description: - stm_+0.75V.cube.iso1e-06.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0056.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0056.itx description: - sts_h_5_z_0005.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0005.itx description: - stm_+1.25V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.25V.cube.iso1e-05.itx description: - stm_+0.25V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+0.25V.cube.iso1e-05.itx description: - sts_h_3_z_0071.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0071.itx description: - sts_h_5_z_0042.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0042.itx description: - sts_h_3_z_0065.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0065.itx description: - sts_h_5_z_0076.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0076.itx description: - sts_h_5_z_0047.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0047.itx description: - sts_h_3_z_0029.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0029.itx description: - sts_h_5_z_0077.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0077.itx description: - stm_+1.00V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.00V.cube.iso1e-07.itx description: - sts_h_3_z_0061.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0061.itx description: - stm_-1.75V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-1.75V.cube.iso1e-07.itx description: - sts_h_5_z_0059.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0059.itx description: - stm_-0.75V.cube.iso1e-05.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_-0.75V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-07.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/stm_+1.75V.cube.iso1e-07.itx description: - sts_h_5_z_0003.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_5_z_0003.itx description: - sts_h_3_z_0070.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0070.itx description: - extr_3.out: location: Figure_S1_h_and_i/PTC_PREC_STM/extr_3.out description: - sts_h_3_z_0043.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0043.itx description: - sts_h_3_z_0004.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0004.itx description: - sts_h_3_z_0066.itx: location: Figure_S1_h_and_i/PTC_PREC_STM/sts_h_3_z_0066.itx description: - 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sts_h_5_z_0073.itx: location: Figure_S10_f_and_g/FDDR_H2_H1_STM/sts_h_5_z_0073.itx description: Figure_S11.tgz: description: Comma-separated files for overview and high-resolution STM images of the phase after deposition of 4 on Au(111) held at room temperature and annealing to 350°C. content: - Figure_S11a.csv: location: Figure_S11/Figure_S11a.csv description: - Figure_S11b.csv: location: Figure_S11/Figure_S11b.csv description: - Figure_S11c.csv: location: Figure_S11/Figure_S11c.csv description: - README.txt: location: Figure_S11/README.txt description: Figure_S12.tgz: description: Comma-separated files for constant-current topography and height-dependent UHR-STM images of 2. content: - Figure_S12a.csv: location: Figure_S12/Figure_S12a.csv description: - Figure_S12b.csv: location: Figure_S12/Figure_S12b.csv description: - Figure_S12c.csv: location: Figure_S12/Figure_S12c.csv description: - Figure_S12d.csv: location: Figure_S12/Figure_S12d.csv description: - Figure_S12e.csv: location: Figure_S12/Figure_S12e.csv description: - 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Figure_S2a.csv: location: Figure_S2/Figure_S2a.csv description: - Figure_S2b.csv: location: Figure_S2/Figure_S2b.csv description: - Figure_S2c.csv: location: Figure_S2/Figure_S2c.csv description: - Figure_S2d.csv: location: Figure_S2/Figure_S2d.csv description: - Figure_S2e.csv: location: Figure_S2/Figure_S2e.csv description: - Figure_S2f.csv: location: Figure_S2/Figure_S2f.csv description: - Figure_S2g.csv: location: Figure_S2/Figure_S2g.csv description: - Figure_S2h.csv: location: Figure_S2/Figure_S2h.csv description: - README.txt: location: Figure_S2/README.txt description: Figure_S3.tgz: description: Comma-separated files for constant-current topographies and STS on 1 and 2 acquired with a metallic tip. content: - Figure_S3a.csv: location: Figure_S3/Figure_S3a.csv description: - Figure_S3c.csv: location: Figure_S3/Figure_S3c.csv description: - Description_STS.txt: location: Figure_S3/Figure_S3b/Description_STS.txt description: - STS_molecule_1.csv: location: Figure_S3/Figure_S3b/STS_molecule_1.csv description: - STS_molecule_2.csv: location: Figure_S3/Figure_S3b/STS_molecule_2.csv description: - STS_reference_Au(111).csv: location: Figure_S3/Figure_S3b/STS_reference_Au(111).csv description: - Topography.csv: location: Figure_S3/Figure_S3b/Topography.csv description: - Description_STS.txt: location: Figure_S3/Figure_S3c/Description_STS.txt description: - STS_molecule.csv: location: Figure_S3/Figure_S3c/STS_molecule.csv description: - STS_reference_Au(111).csv: location: Figure_S3/Figure_S3c/STS_reference_Au(111).csv description: - Topography.csv: location: Figure_S3/Figure_S3c/Topography.csv description: - README.txt: location: Figure_S3/README.txt description: Figure_S4.tgz: description: Comma-separated files for constant-current topographies, constant-current dI/dV maps, constant-height dI/dV maps, DFT-simulated LDOS maps, and DFT-optimized structures of 1 on Au(111). content: - Figure_S4a.csv: location: Figure_S4/Figure_S4a.csv description: - Figure_S4b.csv: location: Figure_S4/Figure_S4b.csv description: - Figure_S4c.csv: location: Figure_S4/Figure_S4c.csv description: - Figure_S4d.csv: location: Figure_S4/Figure_S4d.csv description: - Figure_S4e.csv: location: Figure_S4/Figure_S4e.csv description: - Figure_S4f.csv: location: Figure_S4/Figure_S4f.csv description: - Figure_S4g.csv: location: Figure_S4/Figure_S4g.csv description: - Figure_S4h.csv: location: Figure_S4/Figure_S4h.csv description: - README.txt: location: Figure_S4/README.txt description: Figure_S6.tgz: description: Comma-separated files for the room-temperature phase of 4 showing individual molecules and self-assembled structures, DFT-optimized structures of 4 on Au(111), and simulated STM image of 4 on Au(111). content: - Figure_S6a.csv: location: Figure_S6/Figure_S6a.csv description: - Figure_S6b.csv: location: Figure_S6/Figure_S6b.csv description: - Figure_S6c.csv: location: Figure_S6/Figure_S6c.csv description: - Figure_S6d.csv: location: Figure_S6/Figure_S6d.csv description: - Figure_S6e.csv: location: Figure_S6/Figure_S6e.csv description: - Figure_S6h.csv: location: Figure_S6/Figure_S6h.csv description: - README.txt: location: Figure_S6/README.txt description: Figure_S6_f_and_g.tgz: description: tar of folder containing the inputs and outputs for the DFT geometry optimisations for FDDR precursor as exctracted from the AiiDA workchain PK 13480 content: - PK_13480.aiida: location: Figure_S6_f_and_g/PK_13480.aiida description: - PK_13480.pdf: location: Figure_S6_f_and_g/PK_13480.pdf description: - README.txt: location: Figure_S6_f_and_g/README.txt description: Figure_S6_h.tgz: description: tar of folder containing input and output file for all STM and STS images of FDDR precursor and all raw data for STM and STS images at different bias vltages and energies content: - aiida.out: location: Figure_S6_h/FDDR_PREC_STM/aiida.out description: - sts_h_3_z_0046.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0046.itx description: - sumbias1.out: location: Figure_S6_h/FDDR_PREC_STM/sumbias1.out description: - stm_+1.00V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.00V.cube.iso1e-06.itx description: - extr_7.out: location: Figure_S6_h/FDDR_PREC_STM/extr_7.out description: - sts_h_3_z_0020.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0020.itx description: - sts_h_5_z_0007.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0007.itx description: - sts_h_5_z_0020.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0020.itx description: - stm_+0.25V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.25V.cube.iso1e-07.itx description: - stm_-1.50V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.50V.cube.iso1e-06.itx description: - sts_h_3_z_0037.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0037.itx description: - sts_h_5_z_0063.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0063.itx description: - sts_h_3_z_0048.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0048.itx description: - sts_h_5_z_0064.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0064.itx description: - sts_h_3_z_0078.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0078.itx description: - sts_h_3_z_0009.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0009.itx description: - sts_h_5_z_0029.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0029.itx description: - sts_h_3_z_0077.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0077.itx description: - stm_-0.75V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0012.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0012.itx description: - sts_h_5_z_0016.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0016.itx description: - sts_h_5_z_0013.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0013.itx description: - stm_-1.50V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.50V.cube.iso1e-05.itx description: - sts_h_5_z_0017.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0017.itx description: - sts_h_5_z_0080.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0080.itx description: - sts_h_3_z_0024.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0024.itx description: - sts_h_5_z_0046.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0046.itx description: - sts_h_3_z_0021.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0021.itx description: - stm_+0.50V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.50V.cube.iso1e-07.itx description: - sts_h_3_z_0069.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0069.itx description: - sts_h_3_z_0010.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0010.itx description: - sts_h_3_z_0073.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0073.itx description: - stm_-1.75V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.75V.cube.iso1e-05.itx description: - sts_h_3_z_0067.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0067.itx description: - stm_+0.50V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.50V.cube.iso1e-05.itx description: - sts_h_3_z_0026.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0026.itx description: - sts_h_5_z_0051.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0051.itx description: - sts_h_5_z_0075.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0075.itx description: - sts_h_3_z_0034.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0034.itx description: - sts_h_5_z_0061.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0061.itx description: - sts_h_3_z_0022.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0022.itx description: - sts_h_5_z_0068.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0068.itx description: - stm_+1.50V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.50V.cube.iso1e-07.itx description: - stm_-0.50V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-0.50V.cube.iso1e-06.itx description: - run_extrapolation: location: Figure_S6_h/FDDR_PREC_STM/run_extrapolation description: - extr_2.out: location: Figure_S6_h/FDDR_PREC_STM/extr_2.out description: - sts_h_5_z_0001.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0001.itx description: - sts_h_5_z_0027.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0027.itx description: - sts_h_5_z_0078.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0078.itx description: - stm_-1.00V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.00V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.75V.cube.iso1e-06.itx description: - sts_h_3_z_0052.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0052.itx description: - sts_h_3_z_0030.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0030.itx description: - sts_h_5_z_0067.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0067.itx description: - sts_h_5_z_0052.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0052.itx description: - sts_h_5_z_0012.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0012.itx description: - sts_h_5_z_0079.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0079.itx description: - mol_on_slab.xyz: location: Figure_S6_h/FDDR_PREC_STM/mol_on_slab.xyz description: - sts_h_3_z_0019.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0019.itx description: - sts_h_3_z_0053.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0053.itx description: - sts_h_3_z_0025.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0025.itx description: - sts_h_3_z_0072.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0072.itx description: - stm_+2.00V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+2.00V.cube.iso1e-06.itx description: - weights_h_3.dat: location: Figure_S6_h/FDDR_PREC_STM/weights_h_3.dat description: - sts_h_5_z_0033.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0033.itx description: - stm_+2.00V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+2.00V.cube.iso1e-07.itx description: - extr_8.out: location: Figure_S6_h/FDDR_PREC_STM/extr_8.out description: - sts_h_5_z_0004.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0004.itx description: - sts_h_5_z_0036.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0036.itx description: - stm_+0.75V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.75V.cube.iso1e-07.itx description: - sts_h_5_z_0070.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0070.itx description: - sts_h_3_z_0039.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0039.itx description: - sts_h_3_z_0011.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0011.itx description: - para.sh: location: Figure_S6_h/FDDR_PREC_STM/para.sh description: - sts_h_5_z_0049.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0049.itx description: - sts_h_3_z_0042.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0042.itx description: - run_all: location: Figure_S6_h/FDDR_PREC_STM/run_all description: - sts_h_3_z_0002.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0002.itx description: - stm_-1.25V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.25V.cube.iso1e-07.itx description: - sts_h_5_z_0038.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0038.itx description: - sts_h_3_z_0001.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0001.itx description: - sts_h_3_z_0005.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0005.itx description: - stm_+0.75V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.75V.cube.iso1e-06.itx description: - sts_h_3_z_0056.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0056.itx description: - sts_h_5_z_0005.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0005.itx description: - stm_+1.25V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.25V.cube.iso1e-05.itx description: - stm_+0.25V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.25V.cube.iso1e-05.itx description: - sts_h_3_z_0071.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0071.itx description: - sts_h_5_z_0042.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0042.itx description: - sts_h_3_z_0065.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0065.itx description: - sts_h_5_z_0076.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0076.itx description: - sts_h_5_z_0047.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0047.itx description: - sts_h_3_z_0029.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0029.itx description: - sts_h_5_z_0077.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0077.itx description: - stm_+1.00V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.00V.cube.iso1e-07.itx description: - sts_h_3_z_0061.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0061.itx description: - stm_-1.75V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.75V.cube.iso1e-07.itx description: - sts_h_5_z_0059.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0059.itx description: - stm_-0.75V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-0.75V.cube.iso1e-05.itx description: - stm_+1.75V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.75V.cube.iso1e-07.itx description: - sts_h_5_z_0003.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0003.itx description: - sts_h_3_z_0070.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0070.itx description: - extr_3.out: location: Figure_S6_h/FDDR_PREC_STM/extr_3.out description: - sts_h_3_z_0043.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0043.itx description: - sts_h_3_z_0004.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0004.itx description: - sts_h_3_z_0066.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0066.itx description: - sts_h_5_z_0041.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0041.itx description: - sts_h_5_z_0037.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0037.itx description: - sts_h_5_z_0019.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0019.itx description: - stm_-1.00V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.00V.cube.iso1e-07.itx description: - sts_h_3_z_0000.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0000.itx description: - sts_h_3_z_0008.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0008.itx description: - sts_h_5_z_0043.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0043.itx description: - sts_h_5_z_0054.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0054.itx description: - stm_-1.50V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.50V.cube.iso1e-07.itx description: - stm_+0.75V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+0.75V.cube.iso1e-05.itx description: - sts_h_5_z_0058.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0058.itx description: - stm_+2.00V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+2.00V.cube.iso1e-05.itx description: - sts_h_3_z_0040.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0040.itx description: - sts_h_5_z_0039.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0039.itx description: - sts_h_5_z_0035.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0035.itx description: - sts_h_5_z_0065.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0065.itx description: - sts_h_5_z_0074.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0074.itx description: - sts_h_5_z_0056.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0056.itx description: - stm_-0.50V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-0.50V.cube.iso1e-07.itx description: - sts_h_3_z_0014.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0014.itx description: - sts_h_3_z_0017.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0017.itx description: - extr_5.out: location: Figure_S6_h/FDDR_PREC_STM/extr_5.out description: - sts_h_3_z_0059.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0059.itx description: - sts_h_5_z_0026.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0026.itx description: - sts_h_5_z_0015.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0015.itx description: - stm_-0.50V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-0.50V.cube.iso1e-05.itx description: - sts_h_3_z_0076.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0076.itx description: - sts_h_3_z_0023.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0023.itx description: - sts_h_5_z_0044.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0044.itx description: - stm_-1.00V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.00V.cube.iso1e-06.itx description: - sts_h_3_z_0038.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0038.itx description: - sts_h_3_z_0064.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0064.itx description: - sts_h_3_z_0032.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0032.itx description: - sts_h_5_z_0031.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0031.itx description: - stm_+1.25V.cube.iso1e-07.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.25V.cube.iso1e-07.itx description: - sts_h_3_z_0050.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0050.itx description: - weights_h_5.dat: location: Figure_S6_h/FDDR_PREC_STM/weights_h_5.dat description: - extr_4.out: location: Figure_S6_h/FDDR_PREC_STM/extr_4.out description: - stm_+1.50V.cube.iso1e-05.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_+1.50V.cube.iso1e-05.itx description: - sts_h_3_z_0063.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_3_z_0063.itx description: - stm_-1.25V.cube.iso1e-06.itx: location: Figure_S6_h/FDDR_PREC_STM/stm_-1.25V.cube.iso1e-06.itx description: - sts_h_5_z_0053.itx: location: Figure_S6_h/FDDR_PREC_STM/sts_h_5_z_0053.itx description: - 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