Published May 6, 2024 | Version v1
Dataset Metadata-only

C7O2H10 Isomer DFT Electron Density

Creators

  • 1. ROR icon California Institute of Technology

Description

DFT electron density computed on geometries of C7O2H10 isomers.   

Data generated using the Gaussian Plane Waves DFT at the PBE/TZV2P/400Ry level by PySCF.   

 

Each tar corresponds to one MD trajectory of an isomer, and geometries in each trajectory are numbered from 0 to 49. 

{0..49}_rho_22.npy: DFT density in a.u. 

{0..49}_grid_sizes_22.dat: shape of the density 

{0..49}_energy_22.dat: DFT ground state energy in a.u. 

{0..49}_box.dat: box size in angstrom 

{0..49}_centered.xyz: geometry placed at the center of the box   

 

Example of reading the density in Python: 

import numpy as np 

rho = np.load("0_rho_22.npy") 

rho = rho.reshape(*np.loadtxt("0_grid_sizes_22.dat", dtype=int))

External Files

Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/04d1z-1d608/</p>

1000.tar.gz, 564.7 MB

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1001.tar.gz, 516.6 MB

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1002.tar.gz, 501.3 MB

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1003.tar.gz, 587.5 MB

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1004.tar.gz, 552.2 MB

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1005.tar.gz, 531.2 MB

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1006.tar.gz, 601.8 MB

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1007.tar.gz, 544.7 MB

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1008.tar.gz, 518.9 MB

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2001.tar.gz, 454.5 MB

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2002.tar.gz, 417.7 MB

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2003.tar.gz, 441.4 MB

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2004.tar.gz, 401.8 MB

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2005.tar.gz, 450.7 MB

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2006.tar.gz, 385.0 MB

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2007.tar.gz, 449.7 MB

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2008.tar.gz, 461.7 MB

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2009.tar.gz, 419.4 MB

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2010.tar.gz, 460.2 MB

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2011.tar.gz, 436.1 MB

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2012.tar.gz, 447.0 MB

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2013.tar.gz, 438.9 MB

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2014.tar.gz, 425.9 MB

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2015.tar.gz, 426.9 MB

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2016.tar.gz, 475.0 MB

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2017.tar.gz, 471.3 MB

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2018.tar.gz, 469.4 MB

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2019.tar.gz, 430.7 MB

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2020.tar.gz, 460.6 MB

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2021.tar.gz, 460.4 MB

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2022.tar.gz, 414.8 MB

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2023.tar.gz, 440.5 MB

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2024.tar.gz, 451.9 MB

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2025.tar.gz, 414.9 MB

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2100.tar.gz, 432.8 MB

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2101.tar.gz, 452.6 MB

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2102.tar.gz, 429.3 MB

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2103.tar.gz, 472.2 MB

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2104.tar.gz, 466.1 MB

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2105.tar.gz, 469.0 MB

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2106.tar.gz, 480.4 MB

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2107.tar.gz, 406.7 MB

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2108.tar.gz, 442.1 MB

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2109.tar.gz, 481.1 MB

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2110.tar.gz, 420.7 MB

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2111.tar.gz, 409.3 MB

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2112.tar.gz, 448.6 MB

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2113.tar.gz, 386.8 MB

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2114.tar.gz, 410.7 MB

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2115.tar.gz, 467.6 MB

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2116.tar.gz, 440.3 MB

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2117.tar.gz, 447.3 MB

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2118.tar.gz, 424.2 MB

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2119.tar.gz, 434.4 MB

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2120.tar.gz, 435.1 MB

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2121.tar.gz, 437.2 MB

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2122.tar.gz, 381.8 MB

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2123.tar.gz, 434.7 MB

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2124.tar.gz, 406.7 MB

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2125.tar.gz, 432.7 MB

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2126.tar.gz, 432.8 MB

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2127.tar.gz, 438.0 MB

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2128.tar.gz, 419.6 MB

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2129.tar.gz, 375.6 MB

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2130.tar.gz, 418.7 MB

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2131.tar.gz, 424.2 MB

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2132.tar.gz, 417.0 MB

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2133.tar.gz, 443.3 MB

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2134.tar.gz, 406.4 MB

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2135.tar.gz, 398.1 MB

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2136.tar.gz, 446.5 MB

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2137.tar.gz, 416.0 MB

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2138.tar.gz, 412.0 MB

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2139.tar.gz, 409.4 MB

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2140.tar.gz, 411.2 MB

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2141.tar.gz, 461.7 MB

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2142.tar.gz, 436.3 MB

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2143.tar.gz, 431.9 MB

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2144.tar.gz, 409.6 MB

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2145.tar.gz, 415.3 MB

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2146.tar.gz, 411.6 MB

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2147.tar.gz, 438.9 MB

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2148.tar.gz, 408.2 MB

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2149.tar.gz, 434.2 MB

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2156.tar.gz, 472.4 MB

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2157.tar.gz, 392.9 MB

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2158.tar.gz, 434.2 MB

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2159.tar.gz, 436.0 MB

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2160.tar.gz, 451.0 MB

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2161.tar.gz, 480.2 MB

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2162.tar.gz, 438.4 MB

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2163.tar.gz, 419.9 MB

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2170.tar.gz, 387.3 MB

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2171.tar.gz, 429.9 MB

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2172.tar.gz, 433.9 MB

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2173.tar.gz, 420.3 MB

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2174.tar.gz, 465.0 MB

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2175.tar.gz, 392.3 MB

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2176.tar.gz, 436.3 MB

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2184.tar.gz, 444.7 MB

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2185.tar.gz, 436.6 MB

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2186.tar.gz, 396.8 MB

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2187.tar.gz, 395.1 MB

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2198.tar.gz, 445.9 MB

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2199.tar.gz, 475.3 MB

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2200.tar.gz, 471.7 MB

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2201.tar.gz, 470.8 MB

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3001.tar.gz, 486.4 MB

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3002.tar.gz, 424.3 MB

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3003.tar.gz, 437.3 MB

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3004.tar.gz, 420.2 MB

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3005.tar.gz, 448.1 MB

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3006.tar.gz, 445.2 MB

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Additional details

Identifiers

DOI
10.22002/04d1z-1d608

Related works

Is documented by
Text: arXiv:2402.12335v1 (arXiv)

Dates

Available
2024-05-06