!!python/object/apply:collections.OrderedDict - - - general_description - "The record contains raw data pertinent to the publication: \nOn-surface synthesis\ \ of antiaromatic and open-shell indeno[2,1-b]fluorene polymers and their lateral\ \ fusion into porous ribbons \nM. Di Giovannantonio, K. Eimre; A. V. Yakutovich,\ \ Q. Chen, S. Mishra, J. I. Urgel, C. A. Pignedoli, P. Ruffieux, K. M\xFCllen,\ \ A. Narita, R. Fasel \nJ. Am. Chem. Soc. 141 (31), 12346-12354 (2019)." - - ComputationalSupportFiles - !!python/object/apply:collections.OrderedDict - - - description - "Folder containing support files (e.g. basis sets) \nused in the publication\ \ DOI: 10.1021/jacs.9b05335 " - - content - - BR - dftd3.dat - GR - para.sh - - BR - !!python/object/apply:collections.OrderedDict - - - location - data/ComputationalSupportFiles - - description - "The file contains the basis sets \nfor the CP2K calculations described\ \ in 10.1021/jacs.9b05335. \n(www.cp2k.org) " - - dftd3.dat - !!python/object/apply:collections.OrderedDict - - - location - data/ComputationalSupportFiles - - description - "The file contains the Grimme D3 van der Waals parameters \nfor\ \ the CP2K calculations described in 10.1021/jacs.9b05335. \n(www.cp2k.org) " - - GR - !!python/object/apply:collections.OrderedDict - - - location - data/ComputationalSupportFiles - - description - "The file contains the GTH potentials \nfor the CP2K calculations\ \ described in 10.1021/jacs.9b05335. \n(www.cp2k.org) " - - para.sh - !!python/object/apply:collections.OrderedDict - - - location - data/ComputationalSupportFiles - - description - "The file contains parameters needed to run the extrapolation \n\ of KS orbitals for the STM and STS images described in 10.1021/jacs.9b05335.\ \ \nand calculated with CP2K (www.cp2k.org) and the python tools\ \ \nprovided in asetk (https://github.com/ltalirz/asetk)" - - Figure_1 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-bottom_AFM-Igor.txt - a-top_STM-Igor.txt - b-inset_STM-Igor.txt - b_STM-Igor.txt - c_STM-Igor.txt - d_STM-Igor.txt - e_STM-Igor.txt - f_STM-Igor.txt - g_AFM-Igor.txt - h_AFM-PP.tgz - j-blackline_STS-Igor.txt - j-blueline_STS-Igor.txt - a-bottom_AFM-Igor.csv - a-top_STM-Igor.csv - b-inset_STM-Igor.csv - b_STM-Igor.csv - c_STM-Igor.csv - d_STM-Igor.csv - e_STM-Igor.csv - f_STM-Igor.csv - g_AFM-Igor.csv - j-blackline_STS-Igor.csv - j-blueline_STS-Igor.csv - - a-bottom_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the AFM image in Figure_1 a-bottom\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a-bottom_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of a-bottom_AFM-Igor.txt in csv format - - a-top_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 a-top\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a-top_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of a-top_STM-Igor.txt in csv format - - b-inset_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 b-inset\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b-inset_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of b-inset_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 b \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of b_STM-Igor.txt in csv format - - c_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 c \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - c_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of c_STM-Igor.txt in csv format - - d_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 d \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - d_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of d_STM-Igor.txt in csv format - - e_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 e \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - e_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of e_STM-Igor.txt in csv format - - f_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STM image in Figure_1 f \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - f_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of f_STM-Igor.txt in csv format - - g_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the AFM image in Figure_1 g \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - g_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of g_AFM-Igor.txt in csv format - - h_AFM-PP.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "Tar file with input and outputs for the calculations \n Figure_1\ \ h as described in 10.1021/jacs.9b05335. \nCalculations done with\ \ the Probe Particle code (https://github.com/ProkopHapala/ProbeParticleModel/wiki) " - - j-blackline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STS image in Figure_1 j-blackline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - j-blackline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of j-blackline_STS-Igor.txt in csv format - - j-blueline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - "The file contains the data for the STS image in Figure_1 j-blueline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - j-blueline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_1 - - description - data content of j-blueline_STS-Igor.txt in csv format - - Figure_2 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_AFM-Igor.txt - c-blackline_STS-Igor.txt - c-blueline_STS-Igor.txt - a_STM-Igor.csv - b_AFM-Igor.csv - c-blackline_STS-Igor.csv - c-blueline_STS-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - "The file contains the data for the STM image in Figure_2 a \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - data content of a_STM-Igor.txt in csv format - - b_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - "The file contains the data for the AFM image in Figure_2 b \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - data content of b_AFM-Igor.txt in csv format - - c-blackline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - "The file contains the data for the STS image in Figure_2 c-blackline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - c-blackline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - data content of c-blackline_STS-Igor.txt in csv format - - c-blueline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - "The file contains the data for the STS image in Figure_2 c-blueline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - c-blueline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_2 - - description - data content of c-blueline_STS-Igor.txt in csv format - - Figure_3 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_AFM-Igor.txt - e_GEO-cp2k-p.xyz - e_GEO-cp2k.inp - e_GEO-cp2k.out - g_GEO-cp2k-p.xyz - g_GEO-cp2k.inp - g_GEO-cp2k.out - h_AFM-Igor.txt - i_AFM-PP.tgz - j_AFM-Igor.txt - k_AFM-PP.tgz - l-blackline_STS-Igor.txt - l-blueline_STS-Igor.txt - m_dIdV-Igor.txt - n-p_STM.aiida - n-p_STM.pdf - n-p_STS.aiida - n-p_STS.pdf - o_dIdV-Igor.txt - a_STM-Igor.csv - b_AFM-Igor.csv - h_AFM-Igor.csv - j_AFM-Igor.csv - l-blackline_STS-Igor.csv - l-blueline_STS-Igor.csv - m_dIdV-Igor.csv - o_dIdV-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the STM image in Figure_3 a \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of a_STM-Igor.txt in csv format - - b_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the AFM image in Figure_3 b \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of b_AFM-Igor.txt in csv format - - e_GEO-cp2k-p.xyz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file is the input geometry in xyz format for the calculations\ \ \nshown in Figure Figure_3 e as described in 10.1021/jacs.9b05335.\ \ \nCalculation done with the code CP2K (www.cp2k.org) " - - e_GEO-cp2k.inp - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the input for the geometry optimization \nof\ \ the structure shown in Figure_3 e as described in 10.1021/jacs.9b05335.\ \ \nOptimization done with the code CP2K (www.cp2k.org) " - - e_GEO-cp2k.out - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the output of the geometry optimization \nof\ \ the structure shown in Figure_3 e as described in 10.1021/jacs.9b05335.\ \ \nOptimization done with the code CP2K (www.cp2k.org) " - - g_GEO-cp2k-p.xyz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file is the input geometry in xyz format for the calculations\ \ \nshown in Figure Figure_3 g as described in 10.1021/jacs.9b05335.\ \ \nCalculation done with the code CP2K (www.cp2k.org) " - - g_GEO-cp2k.inp - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the input for the geometry optimization \nof\ \ the structure shown in Figure_3 g as described in 10.1021/jacs.9b05335.\ \ \nOptimization done with the code CP2K (www.cp2k.org) " - - g_GEO-cp2k.out - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the output of the geometry optimization \nof\ \ the structure shown in Figure_3 g as described in 10.1021/jacs.9b05335.\ \ \nOptimization done with the code CP2K (www.cp2k.org) " - - h_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the AFM image in Figure_3 h \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - h_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of h_AFM-Igor.txt in csv format - - i_AFM-PP.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "Tar file with input and outputs for the calculations \n Figure_3\ \ i as described in 10.1021/jacs.9b05335. \nCalculations done with\ \ the Probe Particle code (https://github.com/ProkopHapala/ProbeParticleModel/wiki) " - - j_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the AFM image in Figure_3 j \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - j_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of j_AFM-Igor.txt in csv format - - k_AFM-PP.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "Tar file with input and outputs for the calculations \n Figure_3\ \ k as described in 10.1021/jacs.9b05335. \nCalculations done with\ \ the Probe Particle code (https://github.com/ProkopHapala/ProbeParticleModel/wiki) " - - l-blackline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the STS image in Figure_3 l-blackline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - l-blackline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of l-blackline_STS-Igor.txt in csv format - - l-blueline_STS-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the STS image in Figure_3 l-blueline\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - l-blueline_STS-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of l-blueline_STS-Igor.txt in csv format - - m_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the dIdV map in Figure_3 m \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - m_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of m_dIdV-Igor.txt in csv format - - n-p_STM.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains nodes of the calculations for the STM simulation\ \ \nshown in Figure_3 n-p as described in 10.1021/jacs.9b05335.\ \ \nCalculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - n-p_STM.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains a map of the nodes of the STM \ncalculations\ \ shown in Figure_3 n-p as described in 10.1021/jacs.9b05335. \n\ Calculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - n-p_STS.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains nodes of the calculations for the STS simulation\ \ \nshown in Figure_3 n-p as described in 10.1021/jacs.9b05335.\ \ \nCalculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - n-p_STS.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains a map of the nodes of the STS \ncalculations\ \ shown in Figure_3 n-p as described in 10.1021/jacs.9b05335. \n\ Calculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - o_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - "The file contains the data for the dIdV map in Figure_3 o \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - o_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_3 - - description - data content of o_dIdV-Igor.txt in csv format - - Figure_4 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-b_NICS-GAUSSIAN.tgz - - a-b_NICS-GAUSSIAN.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_4 - - description - "Tar file with input and outputs for the calculations \n Figure_4\ \ a-b as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code Gaussian (www.gaussian.com) " - - Figure_S1 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_STM-Igor.txt - c_STM-Igor.txt - d_STM-Igor.txt - e_STM-Igor.txt - f_STM-Igor.txt - a_STM-Igor.csv - b_STM-Igor.csv - c_STM-Igor.csv - d_STM-Igor.csv - e_STM-Igor.csv - f_STM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 a \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of a_STM-Igor.txt in csv format - - b_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 b \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of b_STM-Igor.txt in csv format - - c_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 c \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - c_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of c_STM-Igor.txt in csv format - - d_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 d \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - d_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of d_STM-Igor.txt in csv format - - e_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 e \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - e_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of e_STM-Igor.txt in csv format - - f_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - "The file contains the data for the STM image in Figure_S1 f \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - f_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S1 - - description - data content of f_STM-Igor.txt in csv format - - Figure_S10 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - bottom_NICS-GAUSSIAN.tgz - - bottom_NICS-GAUSSIAN.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S10 - - description - "Tar file with input and outputs for the calculations \n Figure_S10\ \ bottom as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code Gaussian (www.gaussian.com) " - - Figure_S11 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - bottom_NICS-GAUSSIAN.tgz - - bottom_NICS-GAUSSIAN.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S11 - - description - "Tar file with input and outputs for the calculations \n Figure_S11\ \ bottom as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code Gaussian (www.gaussian.com) " - - Figure_S2 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - top-center_AFM-Igor.txt - top-left_AFM-Igor.txt - top-right_AFM-Igor.txt - top-center_AFM-Igor.csv - top-left_AFM-Igor.csv - top-right_AFM-Igor.csv - - top-center_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - "The file contains the data for the AFM image in Figure_S2 top-center\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - top-center_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - data content of top-center_AFM-Igor.txt in csv format - - top-left_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - "The file contains the data for the AFM image in Figure_S2 top-left\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - top-left_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - data content of top-left_AFM-Igor.txt in csv format - - top-right_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - "The file contains the data for the AFM image in Figure_S2 top-right\ \ \nobtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - top-right_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S2 - - description - data content of top-right_AFM-Igor.txt in csv format - - Figure_S3 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - c_dIdV-Igor.txt - c_STS-CP2K.tgz - f-g_STS-CP2K.tgz - f_dIdV-Igor.txt - g_dIdV-Igor.txt - c_dIdV-Igor.csv - f_dIdV-Igor.csv - g_dIdV-Igor.csv - - c_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - "The file contains the data for the dIdV map in Figure_S3 c \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - c_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - data content of c_dIdV-Igor.txt in csv format - - c_STS-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - "Tar file with input and outputs for the calculations \n Figure_S3\ \ c as described in 10.1021/jacs.9b05335. \nCalculations done with\ \ the code CP2K (www.cp2k.org) " - - f-g_STS-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - "Tar file with input and outputs for the calculations \n Figure_S3\ \ f-g as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code CP2K (www.cp2k.org) " - - f_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - "The file contains the data for the dIdV map in Figure_S3 f \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - f_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - data content of f_dIdV-Igor.txt in csv format - - g_dIdV-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - "The file contains the data for the dIdV map in Figure_S3 g \nobtained\ \ with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - g_dIdV-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S3 - - description - data content of g_dIdV-Igor.txt in csv format - - Figure_S4 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_BANDS.aiida - a_BANDS.pdf - b_BANDS.aiida - b_BANDS.pdf - c_BANDS.aiida - c_BANDS.pdf - - a_BANDS.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains nodes of the calculations needed \nto obtain\ \ teh bandstructure shown in Figure_S4 a \nas described in 10.1021/jacs.9b05335.\ \ \nCalculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - a_BANDS.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains a map of the nodes of the BANDS \ncalculations\ \ shown in Figure_S4 a as described in 10.1021/jacs.9b05335. \n\ Calculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - b_BANDS.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains nodes of the calculations needed \nto obtain\ \ teh bandstructure shown in Figure_S4 b \nas described in 10.1021/jacs.9b05335.\ \ \nCalculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - b_BANDS.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains a map of the nodes of the BANDS \ncalculations\ \ shown in Figure_S4 b as described in 10.1021/jacs.9b05335. \n\ Calculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - c_BANDS.aiida - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains nodes of the calculations needed \nto obtain\ \ teh bandstructure shown in Figure_S4 c \nas described in 10.1021/jacs.9b05335.\ \ \nCalculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - c_BANDS.pdf - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S4 - - description - "The file contains a map of the nodes of the BANDS \ncalculations\ \ shown in Figure_S4 c as described in 10.1021/jacs.9b05335. \n\ Calculations and export of nodes done within AiiDA \n(http://aiidalab.materialscloud.org\ \ & www.aiida.net)" - - Figure_S5 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - b-e_CHARGE-DIFF-CP2K.tgz - f_AFM-PP.tgz - - b-e_CHARGE-DIFF-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S5 - - description - "Tar file with input and outputs for the calculations \n Figure_S5\ \ b-e as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code CP2K (www.cp2k.org) " - - f_AFM-PP.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S5 - - description - "Tar file with input and outputs for the calculations \n Figure_S5\ \ f as described in 10.1021/jacs.9b05335. \nCalculations done with\ \ the Probe Particle code (https://github.com/ProkopHapala/ProbeParticleModel/wiki) " - - Figure_S6 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-first-H-detachment_NEB-CP2K.tgz - a-second-H-detachment_NEB-CP2K.tgz - b-first-H-detachment-mediated-by-Au_NEB-CP2K.tgz - c-merging-or-two-singly-h-units_NEB-CP2K.tgz - d-approach-of-singly-and-doubly-h-unit_NEB-CP2K.tgz - e-approach-of-two-doubly-h-units_NEB-CP2K.tgz - - a-first-H-detachment_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ a-first-H-detachment as described in 10.1021/jacs.9b05335. \n\ Calculations done with the code CP2K (www.cp2k.org) " - - a-second-H-detachment_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ a-second-H-detachment as described in 10.1021/jacs.9b05335. \n\ Calculations done with the code CP2K (www.cp2k.org) " - - b-first-H-detachment-mediated-by-Au_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ b-first-H-detachment-mediated-by-Au as described in 10.1021/jacs.9b05335.\ \ \nCalculations done with the code CP2K (www.cp2k.org) " - - c-merging-or-two-singly-h-units_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ c-merging-or-two-singly-h-units as described in 10.1021/jacs.9b05335.\ \ \nCalculations done with the code CP2K (www.cp2k.org) " - - d-approach-of-singly-and-doubly-h-unit_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ d-approach-of-singly-and-doubly-h-unit as described in 10.1021/jacs.9b05335.\ \ \nCalculations done with the code CP2K (www.cp2k.org) " - - e-approach-of-two-doubly-h-units_NEB-CP2K.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S6 - - description - "Tar file with input and outputs for the calculations \n Figure_S6\ \ e-approach-of-two-doubly-h-units as described in 10.1021/jacs.9b05335.\ \ \nCalculations done with the code CP2K (www.cp2k.org) " - - Figure_S7 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a_STM-Igor.txt - b_AFM-Igor.txt - d_STM-Igor.txt - e_AFM-Igor.txt - g_AFM-Igor.txt - a_STM-Igor.csv - b_AFM-Igor.csv - d_STM-Igor.csv - e_AFM-Igor.csv - g_AFM-Igor.csv - - a_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - "The file contains the data for the STM image in Figure_S7 a \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - a_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - data content of a_STM-Igor.txt in csv format - - b_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - "The file contains the data for the AFM image in Figure_S7 b \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - b_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - data content of b_AFM-Igor.txt in csv format - - d_STM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - "The file contains the data for the STM image in Figure_S7 d \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - d_STM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - data content of d_STM-Igor.txt in csv format - - e_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - "The file contains the data for the AFM image in Figure_S7 e \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - e_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - data content of e_AFM-Igor.txt in csv format - - g_AFM-Igor.txt - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - "The file contains the data for the AFM image in Figure_S7 g \n\ obtained with the experimental setup described in 10.1021/jacs.9b05335\ \ . \nThe file is a ASCII file produced with IgorPro. A comma separated\ \ \nvalues version of the file is also included with extension .csv" - - g_AFM-Igor.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Figure_S7 - - description - data content of g_AFM-Igor.txt in csv format - - Scheme_1 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - a-v_CHEMICAL-SHIFT-GAUSSIAN.tgz - - a-v_CHEMICAL-SHIFT-GAUSSIAN.tgz - !!python/object/apply:collections.OrderedDict - - - location - data/Scheme_1 - - description - "Tar file with input and outputs for the calculations \n Scheme_1\ \ a-v as described in 10.1021/jacs.9b05335. \nCalculations done\ \ with the code Gaussian (www.gaussian.com) " - - Table_1 - !!python/object/apply:collections.OrderedDict - - - description - Folder containing files related to - - content - - _DATA.csv - - _DATA.csv - !!python/object/apply:collections.OrderedDict - - - location - data/Table_1 - - description - "file containing the values plotted in Table_1 \nas described in\ \ 10.1021/jacs.9b05335. \nFormat: comma separated values (csv)"