This readme.txt file was generated on 04/01/2024 by Pengyu Chen.

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GENERAL INFORMATION
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Chen, Pengyu; Dorfman, Kevin D. (2024). Data for A soft crystalline packing with no metallic analogue. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/bapq-r574.


1. Title of Dataset: Data for "A soft crystalline packing with no metallic analogue"

2. Author Information


  Principal Investigator Contact Information
        Name: Kevin D. Dorfman
           Institution: University of Minnesota
           Email: dorfman@umn.edu
	   ORCID: 0000-0003-0065-5157


  Associate or Co-investigator Contact Information
        Name: Pengyu Chen
           Institution: University of Minnesota
           Email: chen6580@umn.edu
	   ORCID: 0000-0003-4545-309X

3. Date of data collection (single date, range, approximate date): 2024/01/01 - 2024/03/01

4. Geographic location of data collection (where was data collected?): University of Minnesota, Minneapolis, MN 55455

5. Information about funding sources that supported the collection of the data: N/A

6. Overview of the data (abstract): Self-consistent field theory (SCFT) inputs and outputs in the associate paper. (https://doi.org/10.1038/s41563-024-01837-9)

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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: CC0 1.0 Universal

2. Links to publications that cite or use the data: Chen, P., Dorfman, K.D. A soft crystalline packing with no metallic analogue. Nat. Mater. 23, 455–456 (2024). https://doi.org/10.1038/s41563-024-01837-9

3. Was data derived from another source? No

4. Terms of Use: 

Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use


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DATA & FILE OVERVIEW
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1. File List
   A. Filename: param   
      Short description: Input parameter file for SCFT calculation.     

   B. Filename: command    
      Short description: Input command file for SCFT calculation.   

   C. Filename: w.bf
      Short description: Input or output chemical potential fields for SCFT calculation. 

   D. Filename: c.rf  
      Short description: Output monomer density fields for SCFT calculation.
   
   E. Filename: log      
      Short description: Log of SCFT calculation.

   J. Filename: density_profile.png
      Short description: Monomer density profiles of the converged solutions.   

2. Directory
   A. Directory names are associated with the candidate structure for the SCFT calculations, including the bcc phase and the Frank Kasper mu/phi/sigma phases. For the mu phase, the calculation in the directory "mu" was run with a rhombohedral unit cell, while in directory "mu_hex" it was run with a hexagonal unit cell.
   
   B. Subdirectory 'out' contains the output from SCFT calculations.



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METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: 

The SCFT data were generated using the open-source C++ implementation of the PSCF software. Information about the open-source C++ PSCF program is available on GitHub (https://github.com/dmorse/pscfpp) and the user manual page (https://dmorse.github.io/pscfpp-man/).

The visualization of density fields were done mainly through open-source Polymer Visual software (https://github.com/kdorfmanUMN/polymer_visual).

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Data Tree
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\---Data_Soft_Crystals
    +---Data_Soft_Crystals
    |   |   .DS_Store
    |   |   
    |   +---bcc
    |   |   |   .DS_Store
    |   |   |   command
    |   |   |   log
    |   |   |   param
    |   |   |   w.bf
    |   |   |   
    |   |   \---out
    |   |           .gitignore
    |   |           c.rf
    |   |           w.bf
    |   |           
    |   +---mu
    |   |   |   .DS_Store
    |   |   |   c.bf
    |   |   |   command
    |   |   |   log
    |   |   |   param
    |   |   |   w.bf
    |   |   |   
    |   |   \---out
    |   |           .DS_Store
    |   |           c.rf
    |   |           w.bf
    |   |           
    |   +---mu_hex
    |   |   |   .DS_Store
    |   |   |   command
    |   |   |   log
    |   |   |   param
    |   |   |   w.bf
    |   |   |   
    |   |   \---out
    |   |           .DS_Store
    |   |           c.rf
    |   |           density_profile.png
    |   |           density_profile_2.png
    |   |           w.bf
    |   |           
    |   +---phi
    |   |   |   .DS_Store
    |   |   |   command
    |   |   |   log
    |   |   |   param
    |   |   |   w.bf
    |   |   |   
    |   |   \---out
    |   |           .DS_Store
    |   |           c.rf
    |   |           density_profile.png
    |   |           w.bf
    |   |           
    |   \---sigma
    |       |   .DS_Store
    |       |   command
    |       |   log
    |       |   param
    |       |   w.bf
    |       |   
    |       \---out
    |               .DS_Store
    |               c.rf
    |               density_profile.png
    |               w.bf
    |               
    \---__MACOSX
        \---Data_Soft_Crystals
            |   ._.DS_Store
            |   ._bcc
            |   ._mu_hex
            |   
            +---bcc
            |       ._.DS_Store
            |       ._command
            |       ._log
            |       ._param
            |       
            +---mu
            |   |   ._.DS_Store
            |   |   ._command
            |   |   ._log
            |   |   ._param
            |   |   ._w.bf
            |   |   
            |   \---out
            |           ._.DS_Store
            |           ._c.rf
            |           ._w.bf
            |           
            +---mu_hex
            |   |   ._.DS_Store
            |   |   ._command
            |   |   ._log
            |   |   ._param
            |   |   ._w.bf
            |   |   
            |   \---out
            |           ._.DS_Store
            |           ._c.rf
            |           ._density_profile.png
            |           ._density_profile_2.png
            |           
            +---phi
            |   |   ._.DS_Store
            |   |   ._command
            |   |   ._param
            |   |   ._w.bf
            |   |   
            |   \---out
            |           ._.DS_Store
            |           ._c.rf
            |           ._density_profile.png
            |           ._w.bf
            |           
            \---sigma
                |   ._.DS_Store
                |   ._command
                |   ._log
                |   ._param
                |   
                \---out
                        ._.DS_Store
                        ._density_profile.png