New csv file for experimental O-O RDF and readme

advanced_simulation/README.md

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+# Advanced simulation tutorial — input files
+
+This directory contains the input files used by `advanced_simulation_tutorial.ipynb`.
+
+## Files
+
+### `nacl_equil.xyz`
+Pre-equilibrated cubic box of 106 water molecules and one NaCl ion pair (320 atoms,
+box length ≈ 14.7 Å). Atoms are ordered as consecutive OHH triplets for each water
+molecule, followed by Na and Cl.
+
+### `experimental_rdf_oo_water_skinner2013.csv`
+Experimental O–O radial distribution function of liquid water at 295.1 K, measured
+by high-energy X-ray scattering.
+
+Columns: `r_angstrom`, `g_oo`, `g_oo_error`
+
+**Source:** Skinner, L.B. & Benmore, C.J. et al. *Benchmark oxygen-oxygen
+pair-distribution function of ambient water from x-ray diffraction measurements with
+a wide Q-range.* J. Chem. Phys. **138**, 074506 (2013).

advanced_simulation/experimental_rdf_oo_water_skinner2013.csv

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+r_angstrom,g_oo,g_oo_error
+0.0,0.0,0.0
+0.1,0.0,0.0
+0.2,0.0,0.0
+0.3,0.0,0.0
+0.4,0.0,0.0
+0.5,0.0,0.0
+0.6,0.0,0.0
+0.7,0.0,0.0
+0.8,0.0,0.0
+0.9,0.0,0.0
+1.0,0.0,0.0
+1.1,0.0,0.0
+1.2,0.0,0.0
+1.3,0.0,0.0
+1.4,0.0,0.0
+1.5,0.0,0.0
+1.6,0.0,0.0
+1.7,0.0,0.0
+1.8,0.0,0.0
+1.9,0.0,0.0
+2.0,0.0,0.0
+2.1,0.0,0.0
+2.2,0.0,0.0
+2.3,0.0,0.0
+2.4,0.0151,0.0147
+2.5,0.24,0.0319
+2.6,0.9899,0.0308
+2.7,2.0404,0.029
+2.8,2.5704,0.0204
+2.9,2.2478,0.0205
+3.0,1.599,0.0201
+3.1,1.1766,0.021
+3.2,0.9907,0.0184
+3.3,0.8888,0.0167
+3.4,0.8467,0.0143
+3.5,0.8489,0.0127
+3.6,0.8689,0.0112
+3.7,0.8994,0.0105
+3.8,0.9344,0.0101
+3.9,0.97,0.0098
+4.0,1.0063,0.0093
+4.1,1.0399,0.0086
+4.2,1.068,0.008
+4.3,1.0909,0.0075
+4.4,1.1069,0.0072
+4.5,1.1128,0.007
+4.6,1.1084,0.0067
+4.7,1.0953,0.0065
+4.8,1.0733,0.0062
+4.9,1.0442,0.0059
+5.0,1.0124,0.0056
+5.1,0.9804,0.0055
+5.2,0.9491,0.0052
+5.3,0.9215,0.0051
+5.4,0.9007,0.0047
+5.5,0.8881,0.0047
+5.6,0.8843,0.0045
+5.7,0.8899,0.0044
+5.8,0.9032,0.0043
+5.9,0.9216,0.0041
+6.0,0.9443,0.0039
+6.1,0.9696,0.0037
+6.2,0.9938,0.0036
+6.3,1.0152,0.0035
+6.4,1.0335,0.0035
+6.5,1.0475,0.0034
+6.6,1.056,0.0033
+6.7,1.0602,0.0032
+6.8,1.061,0.003
+6.9,1.0575,0.0029
+7.0,1.0502,0.0028
+7.1,1.0411,0.0028
+7.2,1.0307,0.0028
+7.3,1.0187,0.0027
+7.4,1.007,0.0026
+7.5,0.9977,0.0025
+7.6,0.9902,0.0023
+7.7,0.9841,0.0023
+7.8,0.9803,0.0023
+7.9,0.9791,0.0023
+8.0,0.979,0.0022