Correction layers for GRACE-2L-SMAX-OMAT-large (13 elements)
Browse files- README.md +79 -0
- SHA256SUMS +26 -0
- example.lammps +20 -0
- layers/Ag_correction.yace +87 -0
- layers/Ag_correction.yaml +101 -0
- layers/Al_correction.yace +71 -0
- layers/Al_correction.yaml +85 -0
- layers/Au_correction.yace +145 -0
- layers/Au_correction.yaml +159 -0
- layers/Ca_correction.yace +71 -0
- layers/Ca_correction.yaml +85 -0
- layers/Cu_correction.yace +71 -0
- layers/Cu_correction.yaml +85 -0
- layers/Mg_correction.yace +71 -0
- layers/Mg_correction.yaml +85 -0
- layers/Mo_correction.yace +71 -0
- layers/Mo_correction.yaml +85 -0
- layers/Ni_correction.yace +71 -0
- layers/Ni_correction.yaml +85 -0
- layers/Pa_correction.yace +71 -0
- layers/Pa_correction.yaml +85 -0
- layers/Ti_correction.yace +71 -0
- layers/Ti_correction.yaml +85 -0
- layers/U_correction.yace +71 -0
- layers/U_correction.yaml +85 -0
- layers/V_correction.yace +71 -0
- layers/V_correction.yaml +85 -0
- layers/Zr_correction.yace +71 -0
- layers/Zr_correction.yaml +85 -0
- manifest.json +366 -0
README.md
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---
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license: cc-by-4.0
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tags:
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- interatomic-potential
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- machine-learning-potential
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- ace
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- lammps
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- phase-transitions
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- thermodynamics
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---
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# Correction layers for GRACE-2L-SMAX-OMAT-large
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Additive correction layers for 13 elements (Ag, Al, Au, Ca, Cu, Mg, Mo, Ni, Pa, Ti, U, V, Zr).
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Each layer is a linear atomic cluster expansion (ACE) that is added to the energy of the foundation model `GRACE-2L-SMAX-OMAT-large`.
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The layers are fitted so that the corrected model reproduces the transition temperatures of the SGTE unary assessment at zero pressure.
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The base model is not modified.
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## Use in LAMMPS
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LAMMPS must be built with the GRACE (`pair_style grace`) and ML-PACE (`pair_style pace`) packages.
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The layer is combined with the base model through `hybrid/overlay`:
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```
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pair_style hybrid/overlay grace pace
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pair_coeff * * grace /path/to/GRACE-2L-SMAX-OMAT-large Cu
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pair_coeff * * pace layers/Cu_correction.yace Cu
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```
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`example.lammps` contains a complete input.
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Each layer is valid only together with `GRACE-2L-SMAX-OMAT-large` and only for the element it was fitted for.
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The layers are for single elements; they contain no terms for mixed-element environments.
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## Files
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| File | Content |
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|---|---|
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| `layers/<El>_correction.yace` | layer in the format read by `pair_style pace` |
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| `layers/<El>_correction.yaml` | the same layer in the `python-ace` potential format |
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| `manifest.json` | basis size, cutoff and transition temperatures per element |
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| `SHA256SUMS` | checksums of the layer files |
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| `example.lammps` | example LAMMPS input |
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All layers use a cutoff of 6.5 Å and simplified spherical Bessel radial functions.
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The basis contains 62 functions (Ag: 78, Au: 136).
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## Transition temperatures at zero pressure
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Mean and standard deviation over independent reversible scaling sweeps (four sweeps; three for Ag and Au).
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| Element | Transition | SGTE (K) | GRACE (K) | GRACE + layer (K) |
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|---|---|---|---|---|
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| Al | melting | 933 | 926 | 933 ± 2 |
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| Cu | melting | 1358 | 1270 | 1359 ± 2 |
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| Ni | melting | 1728 | 1681 | 1736 ± 5 |
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| Ag | melting | 1235 | 991 | 1228 ± 5 |
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| Au | melting | 1337 | 842 | 1331 ± 4 |
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| Mg | melting | 923 | 899 | 927 ± 2 |
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| Ca | fcc–bcc | 716 | 471 | 701 ± 21 |
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| Ca | melting | 1115 | 1078 | 1105 ± 5 |
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| Ti | hcp–bcc | 1155 | 1283 | 1149 ± 14 |
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| Ti | melting | 1941 | 1788 | 1941 ± 9 |
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| Zr | hcp–bcc | 1139 | 1130 | 1101 ± 8 |
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| Zr | melting | 2128 | 1947 | 2131 ± 4 |
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| V | melting | 2183 | 2149 | 2187 ± 3 |
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| Mo | melting | 2896 | 2791 | 2891 ± 4 |
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| U | melting | 1408 | 1236 | 1405 ± 8 |
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| Pa | melting | 1845 | 1832 | 1842 ± 12 |
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## Scope and known limitations
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- The layers were fitted at zero pressure. At finite pressure the transition lines follow the pressure dependence of the base model; for Ti the hcp–bcc temperature of the corrected model does not decrease with pressure as observed experimentally.
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- The layers change the free energy differences between phases; they do not correct the transition entropies of the base model.
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- Properties of the base model that the layers do not address remain: bcc V has a negative C44 in `GRACE-2L-SMAX-OMAT-large`, bcc U is mechanically unstable below about 900 K, and fcc Pa is lower in energy than the experimental ground state α-Pa.
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- The layers leave the 0 K lattice parameters, bulk moduli and relative energies of competing crystal structures close to those of the base model.
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## Citation
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If you use these layers, please cite the accompanying publication (reference to be added) and the GRACE foundation model.
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SHA256SUMS
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653319a64ef2dc569c8461304c9871883317eb01398d3f36939b6e21c9ff3ea5 layers/Ag_correction.yace
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a60394f80ff28d2c58364a40702b29fdb358c4c46c2855c171b635fcbcb4b9e7 layers/Ag_correction.yaml
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ca21fc8567c6c82a180dfc6a74cf67db6c97d1620af9d9a25acb2afee66d59c5 layers/Al_correction.yace
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581d057baea2dd8fcdaa55f8607ca05d3f466502b025bb8ae1f38bd608032a8c layers/Al_correction.yaml
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02955a1eb3a0d5987de5c1f1e7fb5542b12e9a4a7836e80dc96baf7468bdf0d0 layers/Au_correction.yace
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43de4ccf46041fb4007ea9b241d0c76a6df105a86733ff40083d3bb28cd45da4 layers/Au_correction.yaml
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0ac74b52f66905d56a5f84fa3d87e4c7ba9762ae754b47aca43c2a57d833a74c layers/Ca_correction.yace
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1882b3b92c0ac6f2a01c32e4a1051d1559c02f3a848f1960d5fb0817eb6fb869 layers/Ca_correction.yaml
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3ec6d88ef546fa46da601d3c68f5959a578fb61e876e2b01db6753b0f2f2899a layers/Cu_correction.yace
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18210a11fcfb11893ebaffbc4ad5e63122788bf0456e0503f347ff3001ce0b9a layers/Cu_correction.yaml
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00a0b5cde860ecdf3bc3d4abe6ded018d76b3e02974c3388313c465d21a543ce layers/Mg_correction.yace
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fa37856abebd54dcc5895b4c8417057497a14cb1b60ced27465c30e04e25b91b layers/Mg_correction.yaml
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9d6e9fb55a6e0e00ce4d3c3a0864bd460a68b153027d3d8cb4aac30d5ebd7be7 layers/Mo_correction.yace
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d72a848e732f3e75ce3469ed395f170bb395d3487f1d588e2213d58cbf9d95b4 layers/Mo_correction.yaml
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4c90ba6f8dcfe794e8cbea2c65f2b745152347bfb5127b7b80fe2641a377cf37 layers/Ni_correction.yace
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f8983f762a832b2078c15b0ce6e36e9b4a5ade4ef00ca4e7c28ee7de2a7d0553 layers/Ni_correction.yaml
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c12b43b6795b1c855bc3318e2b26fa12f6ed22fe740849be114c332210ca2f53 layers/Pa_correction.yace
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c7521f9e9a01b1152ef0bdf4f840df3939b18e8530834f96c66df554cac62cd8 layers/Pa_correction.yaml
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8c6e971f602421c8e8502f9fa85bd7f72737847558a2b4a8b855717806059204 layers/Ti_correction.yace
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ed6a47f7f570067a71e940d6a8cad8b14dcae7fb69a2d5bb005426c261d4ab1e layers/Ti_correction.yaml
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b83c082d09e32fec34b294934605c835cbc8228f7ce55204b99ff42aff39c72b layers/U_correction.yace
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587ec8803f054cef779f7258a0b52671f99a059f713d59e13275080569bbd779 layers/U_correction.yaml
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95195055ca34347ac51b32bd9c269801f3492d5d8e1617d71ed8a869ea428c16 layers/V_correction.yace
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2c3ecd04bae14b686c47a2eda7dd7b723fb127e0468fb79df0f0a0ee7de848f4 layers/V_correction.yaml
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7ff3bb85967c9c795cbecaf0d0f9127fd624ceda05711c36493e6d77f427e78b layers/Zr_correction.yace
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58b314d73737e61fa7eba885d1535569066d74ba3f8024a7b8343fccdd10aa0b layers/Zr_correction.yaml
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example.lammps
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# Cu with GRACE-2L-SMAX-OMAT-large plus its correction layer.
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# Requires LAMMPS built with the GRACE (pair_style grace) and ML-PACE (pair_style pace) packages.
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units metal
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boundary p p p
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atom_style atomic
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lattice fcc 3.63
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region box block 0 7 0 7 0 7
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create_box 1 box
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create_atoms 1 box
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mass 1 63.546
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pair_style hybrid/overlay grace pace
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pair_coeff * * grace /path/to/GRACE-2L-SMAX-OMAT-large Cu
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pair_coeff * * pace layers/Cu_correction.yace Cu
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velocity all create 1300 12345 mom yes rot yes
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fix 1 all npt temp 1300 1300 0.1 iso 0 0 1.0
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timestep 0.001
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thermo 1000
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run 20000
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layers/Ag_correction.yace
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elements: [Ag]
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E0: [0]
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deltaSplineBins: 0.001
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embeddings:
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0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
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bonds:
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[0, 0]: {nradmax: 4, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
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functions:
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0:
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.00011114278771484417]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.0010768704547332378]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.028232561039621851]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.010809882687992926]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [0.00099382823429134803]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [0.00076767763578571978]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.00091880567393075861]}
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| 17 |
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [0.00040734740465484708]}
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| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [-0.0020545760623952481]}
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| 19 |
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.0020934614211036975]}
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| 20 |
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.0013978961069876349]}
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| 21 |
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.00095217289649767703]}
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| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0012018490163889794]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0397873004399798, 0.079574600879959587]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.017753455215078526, -0.035506910430157052, 0.035506910430157058]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00066689042151484219, 0.0013337808430296844, -0.0013337808430296842, 0.0013337808430296842]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0012233608578778028]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.116736704573992, -0.23347340914798398]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0051749748823219149, -0.010349949764643832, 0.010349949764643835]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.017403596845975706, -0.034807193691951413, 0.034807193691951413, -0.034807193691951413]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0016823851003242708]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.00052664576788004011, 0.00105329153576008]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.002348217084501193, -0.0046964341690023861, 0.0046964341690023878]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.019891971207452348, 0.039783942414904697, -0.03978394241490469, 0.03978394241490469]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00088978009086326945]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.031101496546233801, -0.062202993092467587]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0045253651296763295, 0.0090507302593526608, -0.0090507302593526625]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.023366835935829687, -0.046733671871659374, 0.046733671871659367, -0.046733671871659367]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00087463541317755122]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.043074173388909155, 0.086148346777818297]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.017538386318251269, -0.035076772636502537, 0.035076772636502551]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.014927668485592238, 0.029855336971184476, -0.029855336971184473, 0.029855336971184473]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.001198715217746294]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.020233871775227903, -0.040467743550455799]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.010627030431841341, 0.021254060863682686, -0.021254060863682693]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0058274468436477498, -0.0116548936872955, 0.011654893687295498, -0.011654893687295498]}
|
| 46 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0018614694105633324]}
|
| 47 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.060996145110967417, 0.12199229022193482]}
|
| 48 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0093990262322123166, -0.018798052464424637, 0.01879805246442464]}
|
| 49 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.016162021347728074, 0.032324042695456148, -0.032324042695456141, 0.032324042695456141]}
|
| 50 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.015899451229237416]}
|
| 51 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.026265225723880261, -0.052530451447760515]}
|
| 52 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.017407205200126882, -0.034814410400253772, 0.034814410400253779]}
|
| 53 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0073956342580400042, -0.014791268516080008, 0.014791268516080005, -0.014791268516080005]}
|
| 54 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.020637910794696478]}
|
| 55 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.039693711574980924, -0.079387423149961833]}
|
| 56 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.018410345816264759, 0.036820691632529524, -0.036820691632529531]}
|
| 57 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.014343366766771384, -0.028686733533542768, 0.028686733533542765, -0.028686733533542765]}
|
| 58 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [4, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0070290991785182536]}
|
| 59 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [4, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.036421588655812499, 0.072843177311624985]}
|
| 60 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [4, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0045263611847052455, -0.0090527223694104909, 0.0090527223694104944]}
|
| 61 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [4, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.006556739129211616, 0.013113478258423232, -0.013113478258423229, 0.013113478258423229]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00054148194238904735]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0053204676179942406, -0.010640935235988479]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.006840100408110567, 0.013680200816221136, -0.013680200816221139]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.021710967030616795, 0.021710967030616792, -0.075208995956962191, 0.05318079104739961]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0031003430356097415, 0.0025314194882784407, 0.0012657097441392204, -0.0015501715178048703, 0.00051672383926829003]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.6148666152337958e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.043921626967039995, 0.087843253934079976]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0022894358538516585, -0.0045788717077033169, 0.0045788717077033178]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.00060141254226436932, 0.0012028250845287384]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.016021163806202377, -0.016021163806202374, 0.055498939417452195, -0.039243676410741828]}
|
| 72 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.044735140204831783, 0.077483535718485846, -0.1095782670737028, 0.077483535718485846, -0.044735140204831776]}
|
| 73 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0031562365909736704, -0.0063124731819473416, 0.0063124731819473433]}
|
| 74 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [-0.017897548249636824, 0.01461328695281747, 0.0073066434764087352, -0.017897548249636824, -0.0073066434764087352, 0.01461328695281747, 0.029226573905634958, -0.017897548249636824]}
|
| 75 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00024356933098374913]}
|
| 76 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.00032719464735232794, 0.00065438929470465576]}
|
| 77 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0024028397912402256, 0.0048056795824804521, -0.004805679582480453]}
|
| 78 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.028672180490478167, -0.057344360980956327]}
|
| 79 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.01805389609138373, -0.031270265304845793, 0.018053896091383734, -0.031270265304845793, 0.044222833293117776]}
|
| 80 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.0016591069630933768, -0.003318213926186754, 0.0033182139261867549]}
|
| 81 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [-0.0070856945493160423, -0.0070856945493160432, 0.02454556593265849, -0.017356336119044323]}
|
| 82 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [-0.0087075550030751552, -0.004353777501537575, 0.004353777501537575, 0.021329066664752934, -0.00870755500307515, -0.017415110006150307, 0.010664533332376467]}
|
| 83 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00027652401186562366]}
|
| 84 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0032527994112730922, -0.0065055988225461835]}
|
| 85 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.00080657921042711256, 0.0016131584208542251, -0.0016131584208542256]}
|
| 86 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.02058102818459279, -0.020581028184592787, 0.071294772975443538, -0.050413017434091545]}
|
| 87 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0023887755052765473, 0.001950427032662202, 0.00097521351633110098, -0.0011943877526382734, 0.00039812925087942438]}
|
layers/Ag_correction.yaml
ADDED
|
@@ -0,0 +1,101 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Ag
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 4
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Ag Ag, nr: [1], nl: [0], c: [0.00011114278771484417]}
|
| 25 |
+
- {type: Ag Ag, nr: [2], nl: [0], c: [0.0010768704547332378]}
|
| 26 |
+
- {type: Ag Ag, nr: [3], nl: [0], c: [0.028232561039621851]}
|
| 27 |
+
- {type: Ag Ag, nr: [4], nl: [0], c: [0.010809882687992926]}
|
| 28 |
+
- {type: Ag Ag, nr: [5], nl: [0], c: [0.00099382823429134803]}
|
| 29 |
+
- {type: Ag Ag, nr: [6], nl: [0], c: [0.00076767763578571978]}
|
| 30 |
+
- {type: Ag Ag, nr: [7], nl: [0], c: [0.00091880567393075861]}
|
| 31 |
+
- {type: Ag Ag, nr: [8], nl: [0], c: [0.00040734740465484708]}
|
| 32 |
+
- {type: Ag Ag, nr: [9], nl: [0], c: [-0.0020545760623952481]}
|
| 33 |
+
- {type: Ag Ag, nr: [10], nl: [0], c: [0.0020934614211036975]}
|
| 34 |
+
- {type: Ag Ag, nr: [11], nl: [0], c: [-0.0013978961069876349]}
|
| 35 |
+
- {type: Ag Ag, nr: [12], nl: [0], c: [0.00095217289649767703]}
|
| 36 |
+
- {type: Ag Ag Ag, nr: [1, 1], nl: [0, 0], c: [-0.0012018490163889794]}
|
| 37 |
+
- {type: Ag Ag Ag, nr: [1, 1], nl: [1, 1], c: [0.068913625858052566]}
|
| 38 |
+
- {type: Ag Ag Ag, nr: [1, 1], nl: [2, 2], c: [0.039697932696413731]}
|
| 39 |
+
- {type: Ag Ag Ag, nr: [1, 1], nl: [3, 3], c: [0.001764426207059311]}
|
| 40 |
+
- {type: Ag Ag Ag, nr: [1, 2], nl: [0, 0], c: [-0.0012233608578778028]}
|
| 41 |
+
- {type: Ag Ag Ag, nr: [1, 2], nl: [1, 1], c: [-0.20219390343031232]}
|
| 42 |
+
- {type: Ag Ag Ag, nr: [1, 2], nl: [2, 2], c: [0.011571595618725778]}
|
| 43 |
+
- {type: Ag Ag Ag, nr: [1, 2], nl: [3, 3], c: [-0.046045589172479799]}
|
| 44 |
+
- {type: Ag Ag Ag, nr: [1, 3], nl: [0, 0], c: [-0.0016823851003242708]}
|
| 45 |
+
- {type: Ag Ag Ag, nr: [1, 3], nl: [1, 1], c: [0.00091217722755935506]}
|
| 46 |
+
- {type: Ag Ag Ag, nr: [1, 3], nl: [2, 2], c: [0.0052507730268710352]}
|
| 47 |
+
- {type: Ag Ag Ag, nr: [1, 3], nl: [3, 3], c: [0.052629208901776137]}
|
| 48 |
+
- {type: Ag Ag Ag, nr: [1, 4], nl: [0, 0], c: [-0.00088978009086326945]}
|
| 49 |
+
- {type: Ag Ag Ag, nr: [1, 4], nl: [1, 1], c: [-0.053869372209504905]}
|
| 50 |
+
- {type: Ag Ag Ag, nr: [1, 4], nl: [2, 2], c: [-0.010119024052963424]}
|
| 51 |
+
- {type: Ag Ag Ag, nr: [1, 4], nl: [3, 3], c: [-0.061822836812652583]}
|
| 52 |
+
- {type: Ag Ag Ag, nr: [2, 2], nl: [0, 0], c: [-0.00087463541317755122]}
|
| 53 |
+
- {type: Ag Ag Ag, nr: [2, 2], nl: [1, 1], c: [0.074606656803621954]}
|
| 54 |
+
- {type: Ag Ag Ag, nr: [2, 2], nl: [2, 2], c: [0.039217024023262097]}
|
| 55 |
+
- {type: Ag Ag Ag, nr: [2, 2], nl: [3, 3], c: [0.039494898466893233]}
|
| 56 |
+
- {type: Ag Ag Ag, nr: [2, 3], nl: [0, 0], c: [0.001198715217746294]}
|
| 57 |
+
- {type: Ag Ag Ag, nr: [2, 3], nl: [1, 1], c: [-0.035046093948528603]}
|
| 58 |
+
- {type: Ag Ag Ag, nr: [2, 3], nl: [2, 2], c: [-0.023762762444556187]}
|
| 59 |
+
- {type: Ag Ag Ag, nr: [2, 3], nl: [3, 3], c: [-0.015417975126740242]}
|
| 60 |
+
- {type: Ag Ag Ag, nr: [2, 4], nl: [0, 0], c: [-0.0018614694105633324]}
|
| 61 |
+
- {type: Ag Ag Ag, nr: [2, 4], nl: [1, 1], c: [0.10564842239803955]}
|
| 62 |
+
- {type: Ag Ag Ag, nr: [2, 4], nl: [2, 2], c: [0.021016861577530466]}
|
| 63 |
+
- {type: Ag Ag Ag, nr: [2, 4], nl: [3, 3], c: [0.042760689170205451]}
|
| 64 |
+
- {type: Ag Ag Ag, nr: [3, 3], nl: [0, 0], c: [0.015899451229237416]}
|
| 65 |
+
- {type: Ag Ag Ag, nr: [3, 3], nl: [1, 1], c: [-0.045492705426025661]}
|
| 66 |
+
- {type: Ag Ag Ag, nr: [3, 3], nl: [2, 2], c: [0.038923694125771541]}
|
| 67 |
+
- {type: Ag Ag Ag, nr: [3, 3], nl: [3, 3], c: [-0.01956700903436354]}
|
| 68 |
+
- {type: Ag Ag Ag, nr: [3, 4], nl: [0, 0], c: [-0.020637910794696478]}
|
| 69 |
+
- {type: Ag Ag Ag, nr: [3, 4], nl: [1, 1], c: [-0.068751525188851803]}
|
| 70 |
+
- {type: Ag Ag Ag, nr: [3, 4], nl: [2, 2], c: [-0.041166784734446855]}
|
| 71 |
+
- {type: Ag Ag Ag, nr: [3, 4], nl: [3, 3], c: [-0.037948981428265666]}
|
| 72 |
+
- {type: Ag Ag Ag, nr: [4, 4], nl: [0, 0], c: [0.0070290991785182536]}
|
| 73 |
+
- {type: Ag Ag Ag, nr: [4, 4], nl: [1, 1], c: [0.063084042044241506]}
|
| 74 |
+
- {type: Ag Ag Ag, nr: [4, 4], nl: [2, 2], c: [0.01012125129971741]}
|
| 75 |
+
- {type: Ag Ag Ag, nr: [4, 4], nl: [3, 3], c: [0.017347501147420133]}
|
| 76 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [0.00054148194238904735]}
|
| 77 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0092153202343909866]}
|
| 78 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.015294929485459283]}
|
| 79 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.059457931939598863]}
|
| 80 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.0021616109053649848]}
|
| 81 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-1.6148666152337958e-05]}
|
| 82 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.076074489458000605]}
|
| 83 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.0051193341993375817]}
|
| 84 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.0010416770795110524]}
|
| 85 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.04387576407071183]}
|
| 86 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.12251222701671324]}
|
| 87 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0070575595704893265]}
|
| 88 |
+
- {type: Ag Ag Ag Ag, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [0.030565882624235811]}
|
| 89 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-0.00024356933098374913]}
|
| 90 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0005667177531788137]}
|
| 91 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0053729131122545485]}
|
| 92 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.049661673373293323]}
|
| 93 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.049442630700526097]}
|
| 94 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [0.0037098759514200253]}
|
| 95 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [-0.019404973701258998]}
|
| 96 |
+
- {type: Ag Ag Ag Ag, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.018213157999799445]}
|
| 97 |
+
- {type: Ag Ag Ag Ag, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [-0.00027652401186562366]}
|
| 98 |
+
- {type: Ag Ag Ag Ag, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0056340138471551284]}
|
| 99 |
+
- {type: Ag Ag Ag Ag, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0018035659437531308]}
|
| 100 |
+
- {type: Ag Ag Ag Ag, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.056363466966755336]}
|
| 101 |
+
- {type: Ag Ag Ag Ag, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.0016654941480238542]}
|
layers/Al_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Al]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-4.4837014360475087e-05]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [-1.1266830423534799e-05]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.00026173260359028299]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.00013034898490309622]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-9.3105673209690113e-05]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.00021607443462210715]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.00033139447063468692]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-6.3229941766681824e-05]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [-0.00014026656925162853]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.00046094017874362349]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.00039789598888411245]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.00027701253153276933]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-1.4743702734389782e-05]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.011769985747832787, 0.023539971495665567]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00069026516195006145, 0.0013805303239001231, -0.0013805303239001236]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00020887773590942804, 0.00041775547181885608, -0.00041775547181885603, 0.00041775547181885603]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-1.0192214081942993e-05]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.023087173322188934, -0.046174346644377855]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0092687484761224143, 0.018537496952244829, -0.018537496952244836]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0011992765905185325, -0.002398553181037065, 0.0023985531810370646, -0.0023985531810370646]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00012181882061119642]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0093657490028971058, 0.018731498005794208]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.00097392152522754536, -0.0019478430504550909, 0.0019478430504550914]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00084929677162288444, 0.0016985935432457689, -0.0016985935432457684, 0.0016985935432457684]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-2.9770587475702732e-06]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.010896267754847989, 0.021792535509695975]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0025022324896327038, 0.0050044649792654085, -0.0050044649792654093]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00047928558090686767, 0.00095857116181373534, -0.00095857116181373512, 0.00095857116181373512]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [9.2650213310717548e-05]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0059233816036834072, -0.011846763207366813]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00064340006065277211, 0.0012868001213055442, -0.0012868001213055447]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0012323660216147043, -0.0024647320432294086, 0.0024647320432294082, -0.0024647320432294082]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00032460583818115084]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0016413083346360289, 0.0032826166692720574]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.00041467004303582768, -0.00082934008607165547, 0.00082934008607165569]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-4.8960693309962906e-05, 9.7921386619925812e-05, -9.7921386619925798e-05, 9.7921386619925798e-05]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [2.0924361431757267e-06]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0029645584650866597, -0.0059291169301733185]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00015758252491084184, -0.00031516504982168373, 0.00031516504982168379]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0055522057149355562, 0.0055522057149355554, -0.019233404784685333, 0.013600070948556791]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0010197110334329142, 0.00083259057233225247, 0.00041629528616612623, -0.00050985551671645698, 0.00016995183890548563]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [4.668307764127769e-07]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0084957867787040595, 0.016991573557408116]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0036731635533749259, -0.0073463271067498526, 0.0073463271067498543]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.0020774569907105285, 0.0041549139814210561]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0039062089501793198, -0.0039062089501793189, 0.013531504733381735, -0.0095682187566320919]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.0062641025290149296, 0.010849743844074557, -0.015343854892564235, 0.010849743844074557, -0.0062641025290149288]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.00051063861560715889, -0.001021277231214318, 0.0010212772312143182]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.00027163165741143929, -0.00022178631954817153, -0.00011089315977408576, 0.00027163165741143929, 0.00011089315977408576, -0.00022178631954817153, -0.00044357263909634333, 0.00027163165741143929]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [3.3988241276260299e-07]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0023012064511181958, -0.0046024129022363908]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00031613859067585929, -0.00063227718135171857, 0.00063227718135171879]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.0049326398115263383, -0.0098652796230526748]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0058659486708397034, -0.010160121132485494, 0.0058659486708397043, -0.010160121132485494, 0.014368581100914476]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.00056888457249747778, 0.0011377691449949558, -0.001137769144994956]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0017697862181223316, 0.0017697862181223318, -0.0061307192966461085, 0.004335073188209684]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [-0.00015290773249578243, -7.6453866247891175e-05, 7.6453866247891175e-05, 0.00037454592234065302, -0.00015290773249578235, -0.00030581546499156476, 0.00018727296117032651]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.3297971224113477e-06]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.00037662311761930647, -0.00075324623523861272]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00099017319743984725, -0.0019803463948796945, 0.0019803463948796954]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.00086980463989082539, -0.00086980463989082529, 0.0030130916579001214, -0.0021305775436377935]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.00073537950464490983, 0.00060043485122689361, 0.00030021742561344681, -0.0003676897523224548, 0.00012256325077415159]}
|
layers/Al_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Al
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Al Al, nr: [1], nl: [0], c: [-4.4837014360475087e-05]}
|
| 25 |
+
- {type: Al Al, nr: [2], nl: [0], c: [-1.1266830423534799e-05]}
|
| 26 |
+
- {type: Al Al, nr: [3], nl: [0], c: [0.00026173260359028299]}
|
| 27 |
+
- {type: Al Al, nr: [4], nl: [0], c: [-0.00013034898490309622]}
|
| 28 |
+
- {type: Al Al, nr: [5], nl: [0], c: [-9.3105673209690113e-05]}
|
| 29 |
+
- {type: Al Al, nr: [6], nl: [0], c: [-0.00021607443462210715]}
|
| 30 |
+
- {type: Al Al, nr: [7], nl: [0], c: [0.00033139447063468692]}
|
| 31 |
+
- {type: Al Al, nr: [8], nl: [0], c: [-6.3229941766681824e-05]}
|
| 32 |
+
- {type: Al Al, nr: [9], nl: [0], c: [-0.00014026656925162853]}
|
| 33 |
+
- {type: Al Al, nr: [10], nl: [0], c: [0.00046094017874362349]}
|
| 34 |
+
- {type: Al Al, nr: [11], nl: [0], c: [-0.00039789598888411245]}
|
| 35 |
+
- {type: Al Al, nr: [12], nl: [0], c: [0.00027701253153276933]}
|
| 36 |
+
- {type: Al Al Al, nr: [1, 1], nl: [0, 0], c: [-1.4743702734389782e-05]}
|
| 37 |
+
- {type: Al Al Al, nr: [1, 1], nl: [1, 1], c: [0.020386213319607955]}
|
| 38 |
+
- {type: Al Al Al, nr: [1, 1], nl: [2, 2], c: [-0.0015434798246202388]}
|
| 39 |
+
- {type: Al Al Al, nr: [1, 1], nl: [3, 3], c: [0.00055263854363457252]}
|
| 40 |
+
- {type: Al Al Al, nr: [1, 2], nl: [0, 0], c: [-1.0192214081942993e-05]}
|
| 41 |
+
- {type: Al Al Al, nr: [1, 2], nl: [1, 1], c: [-0.039988157197179984]}
|
| 42 |
+
- {type: Al Al Al, nr: [1, 2], nl: [2, 2], c: [-0.020725551658957304]}
|
| 43 |
+
- {type: Al Al Al, nr: [1, 2], nl: [3, 3], c: [-0.0031729876116934792]}
|
| 44 |
+
- {type: Al Al Al, nr: [1, 3], nl: [0, 0], c: [0.00012181882061119642]}
|
| 45 |
+
- {type: Al Al Al, nr: [1, 3], nl: [1, 1], c: [0.01622195312395534]}
|
| 46 |
+
- {type: Al Al Al, nr: [1, 3], nl: [2, 2], c: [0.0021777547351590678]}
|
| 47 |
+
- {type: Al Al Al, nr: [1, 3], nl: [3, 3], c: [0.0022470280470041704]}
|
| 48 |
+
- {type: Al Al Al, nr: [2, 2], nl: [0, 0], c: [-2.9770587475702732e-06]}
|
| 49 |
+
- {type: Al Al Al, nr: [2, 2], nl: [1, 1], c: [0.01887288936427118]}
|
| 50 |
+
- {type: Al Al Al, nr: [2, 2], nl: [2, 2], c: [-0.0055951619423272635]}
|
| 51 |
+
- {type: Al Al Al, nr: [2, 2], nl: [3, 3], c: [0.0012680704540586989]}
|
| 52 |
+
- {type: Al Al Al, nr: [2, 3], nl: [0, 0], c: [9.2650213310717548e-05]}
|
| 53 |
+
- {type: Al Al Al, nr: [2, 3], nl: [1, 1], c: [-0.010259597890198478]}
|
| 54 |
+
- {type: Al Al Al, nr: [2, 3], nl: [2, 2], c: [-0.0014386862723470861]}
|
| 55 |
+
- {type: Al Al Al, nr: [2, 3], nl: [3, 3], c: [-0.0032605340173985572]}
|
| 56 |
+
- {type: Al Al Al, nr: [3, 3], nl: [0, 0], c: [0.00032460583818115084]}
|
| 57 |
+
- {type: Al Al Al, nr: [3, 3], nl: [1, 1], c: [0.0028428294264758631]}
|
| 58 |
+
- {type: Al Al Al, nr: [3, 3], nl: [2, 2], c: [0.000927230404460874]}
|
| 59 |
+
- {type: Al Al Al, nr: [3, 3], nl: [3, 3], c: [0.00012953781851546568]}
|
| 60 |
+
- {type: Al Al Al Al, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [2.0924361431757267e-06]}
|
| 61 |
+
- {type: Al Al Al Al, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0051347658835385005]}
|
| 62 |
+
- {type: Al Al Al Al, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [0.00035236523776669635]}
|
| 63 |
+
- {type: Al Al Al Al, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.015205341569896509]}
|
| 64 |
+
- {type: Al Al Al Al, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.00071095955024089272]}
|
| 65 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [4.668307764127769e-07]}
|
| 66 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.014715134350987358]}
|
| 67 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.0082134433978210113]}
|
| 68 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.0035982610584497808]}
|
| 69 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.010697593781708934]}
|
| 70 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.017154951288333185]}
|
| 71 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0011418226564339925]}
|
| 72 |
+
- {type: Al Al Al Al, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.00046389936999517039]}
|
| 73 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [3.3988241276260299e-07]}
|
| 74 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0039858064920419815]}
|
| 75 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.00070690737906220253]}
|
| 76 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.0085435827690005899]}
|
| 77 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.016064562040931762]}
|
| 78 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.0012720645754552677]}
|
| 79 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.0048467591681367979]}
|
| 80 |
+
- {type: Al Al Al Al, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.00031982946881796648]}
|
| 81 |
+
- {type: Al Al Al Al, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [1.3297971224113477e-06]}
|
| 82 |
+
- {type: Al Al Al Al, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.00065233037502162802]}
|
| 83 |
+
- {type: Al Al Al Al, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0022140945789738192]}
|
| 84 |
+
- {type: Al Al Al Al, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.0023820581094543144]}
|
| 85 |
+
- {type: Al Al Al Al, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.00051271886322402113]}
|
layers/Au_correction.yace
ADDED
|
@@ -0,0 +1,145 @@
|
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|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Au]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 4, lmax: 4, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-0.00069303183123452347]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.019839015886639045]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.089408560015756075]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.041023120582807153]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [0.012384289040428943]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.017847591202002612]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.033387817577204458]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.011787070742591842]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.0065704001157430234]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.00071001863664625772]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.0075094604346333813]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.0062538178951450441]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0035260637833351921]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.049028568466794896, 0.098057136933589778]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0024201349290122001, 0.004840269858024401, -0.0048402698580244027]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0098275503316549283, 0.019655100663309857, -0.019655100663309853, 0.019655100663309853]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [0.0023443443492212148, -0.004688688698442427, 0.004688688698442427, -0.004688688698442427, 0.0046886886984424279]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0090525266040346816]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.048785446535798693, -0.097570893071597373]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.034184183423907409, -0.068368366847814832, 0.068368366847814846]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0015480550548511479, -0.0030961101097022959, 0.0030961101097022954, -0.0030961101097022954]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.0057778134494787759, 0.011555626898957547, -0.011555626898957547, 0.011555626898957547, -0.011555626898957548]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0092994330567729988]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.058259696928006456, 0.1165193938560129]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0055873933679957055, 0.011174786735991413, -0.011174786735991416]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.017290881121155618, 0.034581762242311236, -0.034581762242311229, 0.034581762242311229]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 3], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.0021576332586954309, 0.0043152665173908601, -0.0043152665173908601, 0.0043152665173908601, -0.004315266517390861]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0089320276441890011]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0038846097347773928, 0.0077692194695547839]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.01065800914621551, 0.021316018292431023, -0.021316018292431026]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.015525444021076832, -0.031050888042153665, 0.031050888042153661, -0.031050888042153661]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 4], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.0072896856943471576, 0.014579371388694308, -0.014579371388694308, 0.014579371388694308, -0.01457937138869431]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.014398497422875949]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.043114149962330567, -0.08622829992466112]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0058193549572241304, 0.011638709914448262, -0.011638709914448266]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00043445849688147258, -0.00086891699376294516, 0.00086891699376294505, -0.00086891699376294505]}
|
| 46 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.0016334865453535772, 0.003266973090707153, -0.003266973090707153, 0.003266973090707153, -0.0032669730907071534]}
|
| 47 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.014264600763289266]}
|
| 48 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0033900900608383709, -0.006780180121676741]}
|
| 49 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0044876241594786568, 0.0089752483189573153, -0.0089752483189573171]}
|
| 50 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.011885205449036958, 0.023770410898073916, -0.023770410898073913, 0.023770410898073913]}
|
| 51 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 3], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.014125998974087131, 0.028251997948174248, -0.028251997948174248, 0.028251997948174248, -0.028251997948174252]}
|
| 52 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.010250153547614743]}
|
| 53 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.033063317786050282, 0.066126635572100551]}
|
| 54 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0021672968932579004, -0.0043345937865158016, 0.0043345937865158024]}
|
| 55 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00088941186381352288, 0.0017788237276270458, -0.0017788237276270455, 0.0017788237276270455]}
|
| 56 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 4], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [0.0010685829297088767, -0.0021371658594177521, 0.0021371658594177521, -0.0021371658594177521, 0.0021371658594177526]}
|
| 57 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0016708879924249489]}
|
| 58 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.05587551817711868, -0.11175103635423735]}
|
| 59 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.026536084375823998, -0.053072168751648004, 0.053072168751648018]}
|
| 60 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.001044216772638513, -0.002088433545277026, 0.002088433545277026, -0.002088433545277026]}
|
| 61 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [3, 3], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.00072383894861756154, 0.0014476778972351224, -0.0014476778972351224, 0.0014476778972351224, -0.0014476778972351226]}
|
| 62 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.01621632621960762]}
|
| 63 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.027157411972583003, -0.054314823945165999]}
|
| 64 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.016263512759966171, 0.032527025519932341, -0.032527025519932348]}
|
| 65 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.024304752232667544, -0.048609504465335088, 0.048609504465335081, -0.048609504465335081]}
|
| 66 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [3, 4], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [-0.0025411141926856527, 0.0050822283853713028, -0.0050822283853713028, 0.0050822283853713028, -0.0050822283853713037]}
|
| 67 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [4, 4], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.011592593445550805]}
|
| 68 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [4, 4], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.042673425744797773, 0.085346851489595532]}
|
| 69 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [4, 4], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0072863310703392848, -0.014572662140678571, 0.014572662140678575]}
|
| 70 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [4, 4], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0026742569661430114, 0.0053485139322860227, -0.0053485139322860219, 0.0053485139322860219]}
|
| 71 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [4, 4], ls: [4, 4], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3, 4, -4], ctildes: [0.00408002997286387, -0.0081600599457277365, 0.0081600599457277365, -0.0081600599457277365, 0.0081600599457277365]}
|
| 72 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00094513668324472031]}
|
| 73 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0030690836604100871, -0.0061381673208201724]}
|
| 74 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0016131958752846516, -0.0032263917505693037, 0.0032263917505693045]}
|
| 75 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0019910427845201773, 0.0019910427845201768, -0.0068971745256647191, 0.0048770388781246331]}
|
| 76 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.0059458023376374909, -0.0048547272795530913, -0.0024273636397765456, 0.0029729011688187446, -0.00099096705627291465]}
|
| 77 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [7.0877373683918098e-05]}
|
| 78 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.012069544770194359, 0.024139089540388715]}
|
| 79 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.014482608951850951, 0.028965217903701906, -0.028965217903701913]}
|
| 80 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [0.01630083162742503, -0.032601663254850054]}
|
| 81 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0022887139761613978, -0.0022887139761613973, 0.0079283377814090509, -0.005606181408771848]}
|
| 82 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.001075265114771619, -0.0018624138103908242, 0.0026338508694056574, -0.0018624138103908242, 0.0010752651147716188]}
|
| 83 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [-0.002346330845580558, 0.0046926616911611161, -0.0046926616911611178]}
|
| 84 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [-0.010731831742636363, 0.0087625039249542274, 0.0043812519624771137, -0.010731831742636363, -0.0043812519624771137, 0.0087625039249542274, 0.017525007849908465, -0.010731831742636363]}
|
| 85 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.0026300473871079802]}
|
| 86 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.011189848603056706, -0.022379697206113405]}
|
| 87 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0034862605141438496, -0.0069725210282877001, 0.0069725210282877018]}
|
| 88 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 3], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.0062745465392190121, 0.012549093078438022]}
|
| 89 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 3], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0021156962800400886, 0.0021156962800400882, -0.0073289869008278108, 0.0051823763368027253]}
|
| 90 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 3], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.0048023040430767439, 0.0083178345960023582, -0.011763194495242669, 0.0083178345960023582, -0.004802304043076743]}
|
| 91 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 3], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [-0.00035789683789157607, 0.00071579367578315214, -0.00071579367578315236]}
|
| 92 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 3], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.010238846945650682, -0.0083599835237660701, -0.004179991761883035, 0.010238846945650682, 0.004179991761883035, -0.0083599835237660701, -0.016719967047532151, 0.010238846945650682]}
|
| 93 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00088071505230722465]}
|
| 94 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.017190464889693301, -0.034380929779386595]}
|
| 95 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00538772332994681, -0.010775446659893622, 0.010775446659893625]}
|
| 96 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.015812217379461559, -0.031624434758923112]}
|
| 97 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0095121805025396196, -0.016475579921164683, 0.0095121805025396213, -0.016475579921164683, 0.023299988572472945]}
|
| 98 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.016381869711617748, -0.032763739423235495, 0.032763739423235509]}
|
| 99 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.007654226782591228, 0.0076542267825912298, -0.02651501936020494, 0.018748949992893504]}
|
| 100 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [-0.0053429992359163639, -0.0026714996179581806, 0.0026714996179581806, 0.013087621824075487, -0.0053429992359163613, -0.010685998471832724, 0.0065438109120377437]}
|
| 101 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.0085096005804511324]}
|
| 102 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0079319977537414214, -0.015863995507482843]}
|
| 103 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00015666225435558167, -0.00031332450871116339, 0.00031332450871116344]}
|
| 104 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 3], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [-0.0040617698982510653, 0.0081235397965021289]}
|
| 105 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 3], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.027914684593356859, 0.055829369186713704]}
|
| 106 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 3], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0069563140078737085, -0.012048689295040353, 0.0069563140078737094, -0.012048689295040353, 0.017039419809865595]}
|
| 107 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 3], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.006537827760518612, -0.011323849852352488, 0.016014342039473453, -0.011323849852352488, 0.0065378277605186112]}
|
| 108 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.0017325779307084184, -0.0034651558614168373, 0.0034651558614168382]}
|
| 109 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [-0.0052289276988215201, -0.0052289276988215193, 0.0090567684434630872, 0.0090567684434630872, -0.012808204764018161]}
|
| 110 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [-0.0049021431435748806, 0.0098042862871497629, -0.0098042862871497646]}
|
| 111 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 10, mus: [0, 0, 0], ns: [1, 2, 3], ls: [2, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [-0.0062519361366205027, 0.0062519361366205027, 0.012503872273241012, -0.015314053439187415, 0.0062519361366205027, 0.0062519361366205027, -0.015314053439187415, 0.012503872273241005, -0.015314053439187415, 0.012503872273241012]}
|
| 112 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 3, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.018104880055446325]}
|
| 113 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 3, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0065885098648058331, 0.013177019729611663]}
|
| 114 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 3, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0073586351295045135, 0.014717270259009029, -0.014717270259009032]}
|
| 115 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 3, 3], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.015177804742603503, -0.030355609485206998]}
|
| 116 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 3, 3], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [-0.01197148399116338, 0.020735218514692424, -0.011971483991163382, 0.020735218514692424, -0.029324027242247735]}
|
| 117 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.0085033363590767477, 0.017006672718153499, -0.017006672718153502]}
|
| 118 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0016681118796016644, 0.0016681118796016646, -0.0057785090563586029, 0.0040860229388990452]}
|
| 119 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 3, 3], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [-0.0016727099099385788, -0.00083635495496928885, 0.00083635495496928885, 0.0040972857670463214, -0.0016727099099385777, -0.0033454198198771563, 0.0020486428835231607]}
|
| 120 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00034667965344443459]}
|
| 121 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0056778722266331008, 0.0113557444532662]}
|
| 122 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0088093156516692705, 0.017618631303338541, -0.017618631303338548]}
|
| 123 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0053101186314431451, -0.0053101186314431443, 0.018394790527755285, -0.013007081120681835]}
|
| 124 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.0047762215049283116, -0.0038997685285274437, -0.0019498842642637218, 0.0023881107524641549, -0.00079603691748805154]}
|
| 125 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.0071133212695066866]}
|
| 126 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.040635910325359917, 0.08127182065071982]}
|
| 127 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.011507482460611972, 0.023014964921223947, -0.023014964921223954]}
|
| 128 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 3], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.041359909183141808, 0.082719818366283601]}
|
| 129 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 3], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.003758203866929107, 0.0037582038669291065, -0.013018800085446076, 0.0092056818233309263]}
|
| 130 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 3], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.0098085730157446618, -0.016988946813018841, 0.024025998993406412, -0.016988946813018841, 0.00980857301574466]}
|
| 131 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0021369594351435687, -0.0042739188702871382, 0.004273918870287139]}
|
| 132 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [2, 2, 3], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [-0.0054090270042096919, 0.0044164520550829525, 0.0022082260275414762, -0.0054090270042096919, -0.0022082260275414762, 0.0044164520550829525, 0.0088329041101659102, -0.0054090270042096919]}
|
| 133 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 3, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.0060234803552239825]}
|
| 134 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 3, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.00053374604319133873, 0.0010674920863826772]}
|
| 135 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 3, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.016037590534497721, -0.032075181068995449, 0.032075181068995456]}
|
| 136 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 3, 3], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.054376666187771122, -0.10875333237554222]}
|
| 137 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 3, 3], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [-0.00596210014254611, 0.010326660366703511, -0.0059621001425461118, 0.010326660366703511, -0.014604103144612827]}
|
| 138 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.017702253003011963, -0.035404506006023927, 0.035404506006023941]}
|
| 139 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0042272398471258649, 0.0042272398471258649, -0.014643588382003386, 0.010354580645819136]}
|
| 140 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [2, 3, 3], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0022750554430940374, 0.001137527721547018, -0.001137527721547018, -0.0055727249721218815, 0.0022750554430940361, 0.004550110886188073, -0.0027863624860609408]}
|
| 141 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [3, 3, 3], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.0094020940610994516]}
|
| 142 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [3, 3, 3], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0054149322212446466, -0.01082986444248929]}
|
| 143 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [3, 3, 3], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.016502724576031341, 0.033005449152062688, -0.033005449152062695]}
|
| 144 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [3, 3, 3], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0010654281147810516, -0.0010654281147810514, 0.0036907512532262147, -0.0026097552388290052]}
|
| 145 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [3, 3, 3], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.004305858665508447, -0.003515718878345668, -0.001757859439172834, 0.0021529293327542231, -0.00071764311091807433]}
|
layers/Au_correction.yaml
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Au
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 4
|
| 11 |
+
lmaxi: 4
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Au Au, nr: [1], nl: [0], c: [-0.00069303183123452347]}
|
| 25 |
+
- {type: Au Au, nr: [2], nl: [0], c: [0.019839015886639045]}
|
| 26 |
+
- {type: Au Au, nr: [3], nl: [0], c: [0.089408560015756075]}
|
| 27 |
+
- {type: Au Au, nr: [4], nl: [0], c: [0.041023120582807153]}
|
| 28 |
+
- {type: Au Au, nr: [5], nl: [0], c: [0.012384289040428943]}
|
| 29 |
+
- {type: Au Au, nr: [6], nl: [0], c: [-0.017847591202002612]}
|
| 30 |
+
- {type: Au Au, nr: [7], nl: [0], c: [0.033387817577204458]}
|
| 31 |
+
- {type: Au Au, nr: [8], nl: [0], c: [-0.011787070742591842]}
|
| 32 |
+
- {type: Au Au, nr: [9], nl: [0], c: [0.0065704001157430234]}
|
| 33 |
+
- {type: Au Au, nr: [10], nl: [0], c: [0.00071001863664625772]}
|
| 34 |
+
- {type: Au Au, nr: [11], nl: [0], c: [-0.0075094604346333813]}
|
| 35 |
+
- {type: Au Au, nr: [12], nl: [0], c: [0.0062538178951450441]}
|
| 36 |
+
- {type: Au Au Au, nr: [1, 1], nl: [0, 0], c: [0.0035260637833351921]}
|
| 37 |
+
- {type: Au Au Au, nr: [1, 1], nl: [1, 1], c: [0.084919971606858102]}
|
| 38 |
+
- {type: Au Au Au, nr: [1, 1], nl: [2, 2], c: [-0.0054115862159929079]}
|
| 39 |
+
- {type: Au Au Au, nr: [1, 1], nl: [3, 3], c: [0.026001254174529278]}
|
| 40 |
+
- {type: Au Au Au, nr: [1, 1], nl: [4, 4], c: [0.0070330330476636423]}
|
| 41 |
+
- {type: Au Au Au, nr: [1, 2], nl: [0, 0], c: [-0.0090525266040346816]}
|
| 42 |
+
- {type: Au Au Au, nr: [1, 2], nl: [1, 1], c: [-0.084498872069938419]}
|
| 43 |
+
- {type: Au Au Au, nr: [1, 2], nl: [2, 2], c: [0.076438157891178485]}
|
| 44 |
+
- {type: Au Au Au, nr: [1, 2], nl: [3, 3], c: [-0.0040957686909725913]}
|
| 45 |
+
- {type: Au Au Au, nr: [1, 2], nl: [4, 4], c: [-0.017333440348436324]}
|
| 46 |
+
- {type: Au Au Au, nr: [1, 3], nl: [0, 0], c: [-0.0092994330567729988]}
|
| 47 |
+
- {type: Au Au Au, nr: [1, 3], nl: [1, 1], c: [0.10090875511287163]}
|
| 48 |
+
- {type: Au Au Au, nr: [1, 3], nl: [2, 2], c: [-0.012493791387869897]}
|
| 49 |
+
- {type: Au Au Au, nr: [1, 3], nl: [3, 3], c: [0.045747371395759448]}
|
| 50 |
+
- {type: Au Au Au, nr: [1, 3], nl: [4, 4], c: [-0.0064728997760862914]}
|
| 51 |
+
- {type: Au Au Au, nr: [1, 4], nl: [0, 0], c: [-0.0089320276441890011]}
|
| 52 |
+
- {type: Au Au Au, nr: [1, 4], nl: [1, 1], c: [0.006728341428211106]}
|
| 53 |
+
- {type: Au Au Au, nr: [1, 4], nl: [2, 2], c: [-0.023832032955752376]}
|
| 54 |
+
- {type: Au Au Au, nr: [1, 4], nl: [3, 3], c: [-0.041076463873623938]}
|
| 55 |
+
- {type: Au Au Au, nr: [1, 4], nl: [4, 4], c: [-0.021869057083041467]}
|
| 56 |
+
- {type: Au Au Au, nr: [2, 2], nl: [0, 0], c: [-0.014398497422875949]}
|
| 57 |
+
- {type: Au Au Au, nr: [2, 2], nl: [1, 1], c: [-0.074675898259900342]}
|
| 58 |
+
- {type: Au Au Au, nr: [2, 2], nl: [2, 2], c: [-0.013012473269553538]}
|
| 59 |
+
- {type: Au Au Au, nr: [2, 2], nl: [3, 3], c: [-0.0011494691377273074]}
|
| 60 |
+
- {type: Au Au Au, nr: [2, 2], nl: [4, 4], c: [-0.0049004596360607304]}
|
| 61 |
+
- {type: Au Au Au, nr: [2, 3], nl: [0, 0], c: [0.014264600763289266]}
|
| 62 |
+
- {type: Au Au Au, nr: [2, 3], nl: [1, 1], c: [-0.0058718082276063253]}
|
| 63 |
+
- {type: Au Au Au, nr: [2, 3], nl: [2, 2], c: [-0.010034632678064634]}
|
| 64 |
+
- {type: Au Au Au, nr: [2, 3], nl: [3, 3], c: [0.031445297899061544]}
|
| 65 |
+
- {type: Au Au Au, nr: [2, 3], nl: [4, 4], c: [-0.042377996922261379]}
|
| 66 |
+
- {type: Au Au Au, nr: [2, 4], nl: [0, 0], c: [-0.010250153547614743]}
|
| 67 |
+
- {type: Au Au Au, nr: [2, 4], nl: [1, 1], c: [0.057267346272234822]}
|
| 68 |
+
- {type: Au Au Au, nr: [2, 4], nl: [2, 2], c: [0.0048462231807487712]}
|
| 69 |
+
- {type: Au Au Au, nr: [2, 4], nl: [3, 3], c: [0.0023531626047610292]}
|
| 70 |
+
- {type: Au Au Au, nr: [2, 4], nl: [4, 4], c: [0.0032057487891266291]}
|
| 71 |
+
- {type: Au Au Au, nr: [3, 3], nl: [0, 0], c: [0.0016708879924249489]}
|
| 72 |
+
- {type: Au Au Au, nr: [3, 3], nl: [1, 1], c: [-0.096779236382007902]}
|
| 73 |
+
- {type: Au Au Au, nr: [3, 3], nl: [2, 2], c: [0.059336488521012538]}
|
| 74 |
+
- {type: Au Au Au, nr: [3, 3], nl: [3, 3], c: [-0.0027627378952439813]}
|
| 75 |
+
- {type: Au Au Au, nr: [3, 3], nl: [4, 4], c: [-0.002171516845852684]}
|
| 76 |
+
- {type: Au Au Au, nr: [3, 4], nl: [0, 0], c: [-0.01621632621960762]}
|
| 77 |
+
- {type: Au Au Au, nr: [3, 4], nl: [1, 1], c: [-0.047038017338593092]}
|
| 78 |
+
- {type: Au Au Au, nr: [3, 4], nl: [2, 2], c: [-0.036366320084219576]}
|
| 79 |
+
- {type: Au Au Au, nr: [3, 4], nl: [3, 3], c: [-0.064304330084680186]}
|
| 80 |
+
- {type: Au Au Au, nr: [3, 4], nl: [4, 4], c: [-0.0076233425780569556]}
|
| 81 |
+
- {type: Au Au Au, nr: [4, 4], nl: [0, 0], c: [0.011592593445550805]}
|
| 82 |
+
- {type: Au Au Au, nr: [4, 4], nl: [1, 1], c: [0.073912541523007511]}
|
| 83 |
+
- {type: Au Au Au, nr: [4, 4], nl: [2, 2], c: [0.016292731579847442]}
|
| 84 |
+
- {type: Au Au Au, nr: [4, 4], nl: [3, 3], c: [0.0070754188742964868]}
|
| 85 |
+
- {type: Au Au Au, nr: [4, 4], nl: [4, 4], c: [0.012240089918591606]}
|
| 86 |
+
- {type: Au Au Au Au, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [0.00094513668324472031]}
|
| 87 |
+
- {type: Au Au Au Au, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0053158088325097374]}
|
| 88 |
+
- {type: Au Au Au Au, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [0.0036072156381587541]}
|
| 89 |
+
- {type: Au Au Au Au, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.0054526952301979939]}
|
| 90 |
+
- {type: Au Au Au Au, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [0.004145512617978458]}
|
| 91 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [7.0877373683918098e-05]}
|
| 92 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.020905064766203862]}
|
| 93 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [-0.032384098107885707]}
|
| 94 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [-0.028233868584325823]}
|
| 95 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.0062679013621046919]}
|
| 96 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [0.0029447347932939861]}
|
| 97 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [-0.0052465552684226894]}
|
| 98 |
+
- {type: Au Au Au Au, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [0.018328091915892863]}
|
| 99 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [0, 0, 0], lint: [0], c: [-0.0026300473871079802]}
|
| 100 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [0, 1, 1], lint: [1], c: [-0.019381386309497841]}
|
| 101 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [0, 2, 2], lint: [2], c: [0.0077955154968990152]}
|
| 102 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [1, 1, 0], lint: [0], c: [0.010867833400382795]}
|
| 103 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [1, 1, 2], lint: [2], c: [0.005794072887038617]}
|
| 104 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [1, 2, 1], lint: [1], c: [-0.01315165126195697]}
|
| 105 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [2, 2, 0], lint: [0], c: [-0.00080028165845778658]}
|
| 106 |
+
- {type: Au Au Au Au, nr: [1, 1, 3], nl: [2, 2, 2], lint: [2], c: [-0.017486160092046388]}
|
| 107 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00088071505230722465]}
|
| 108 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.029774758594677715]}
|
| 109 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.012047315609722596]}
|
| 110 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.027387563881551034]}
|
| 111 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.026050179161508886]}
|
| 112 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [0.03663097427372216]}
|
| 113 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.020961963345427041]}
|
| 114 |
+
- {type: Au Au Au Au, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.01117568470623332]}
|
| 115 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [0, 0, 0], lint: [0], c: [-0.0085096005804511324]}
|
| 116 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [0, 1, 1], lint: [1], c: [-0.013738623115002352]}
|
| 117 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [0, 2, 2], lint: [2], c: [0.00035030745024744312]}
|
| 118 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [1, 0, 1], lint: [1], c: [0.0070351918324247148]}
|
| 119 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [1, 1, 0], lint: [0], c: [0.048349651992954247]}
|
| 120 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [1, 1, 2], lint: [2], c: [0.019050650496008001]}
|
| 121 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [1, 2, 1], lint: [1], c: [0.017904578707597638]}
|
| 122 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [2, 0, 2], lint: [2], c: [0.0038741620293799442]}
|
| 123 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [2, 1, 1], lint: [1], c: [-0.014320008261040634]}
|
| 124 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [2, 2, 0], lint: [0], c: [-0.010961525304467945]}
|
| 125 |
+
- {type: Au Au Au Au, nr: [1, 2, 3], nl: [2, 2, 2], lint: [2], c: [0.026153725269771277]}
|
| 126 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [0, 0, 0], lint: [0], c: [0.018104880055446325]}
|
| 127 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [0, 1, 1], lint: [1], c: [0.011411633832012458]}
|
| 128 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [0, 2, 2], lint: [2], c: [-0.016454408371190062]}
|
| 129 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [1, 0, 1], lint: [1], c: [-0.026288728961549133]}
|
| 130 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [1, 1, 2], lint: [2], c: [-0.032785259143860802]}
|
| 131 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [2, 0, 2], lint: [2], c: [-0.01901403813444117]}
|
| 132 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [2, 1, 1], lint: [1], c: [0.0045683125245008687]}
|
| 133 |
+
- {type: Au Au Au Au, nr: [1, 3, 3], nl: [2, 2, 2], lint: [2], c: [-0.0034987237940825541]}
|
| 134 |
+
- {type: Au Au Au Au, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00034667965344443459]}
|
| 135 |
+
- {type: Au Au Au Au, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0098343631754127629]}
|
| 136 |
+
- {type: Au Au Au Au, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.019698228632385347]}
|
| 137 |
+
- {type: Au Au Au Au, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.014542358787349359]}
|
| 138 |
+
- {type: Au Au Au Au, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0033300613425382847]}
|
| 139 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [0, 0, 0], lint: [0], c: [0.0071133212695066866]}
|
| 140 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [0, 1, 1], lint: [1], c: [0.070383461295336125]}
|
| 141 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [0, 2, 2], lint: [2], c: [-0.025731513031814916]}
|
| 142 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [1, 1, 0], lint: [0], c: [0.071637464101636197]}
|
| 143 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [1, 1, 2], lint: [2], c: [0.010292265168101077]}
|
| 144 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [1, 2, 1], lint: [1], c: [0.026861883488299137]}
|
| 145 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [2, 2, 0], lint: [0], c: [0.0047783865621405727]}
|
| 146 |
+
- {type: Au Au Au Au, nr: [2, 2, 3], nl: [2, 2, 2], lint: [2], c: [0.0092376722339804398]}
|
| 147 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [0, 0, 0], lint: [0], c: [-0.0060234803552239825]}
|
| 148 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [0, 1, 1], lint: [1], c: [0.00092447526514625122]}
|
| 149 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [0, 2, 2], lint: [2], c: [0.035861142630444091]}
|
| 150 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [1, 0, 1], lint: [1], c: [-0.094183148583432241]}
|
| 151 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [1, 1, 2], lint: [2], c: [-0.016327883690886356]}
|
| 152 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [2, 0, 2], lint: [2], c: [0.039583441069634538]}
|
| 153 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [2, 1, 1], lint: [1], c: [0.011576773101277634]}
|
| 154 |
+
- {type: Au Au Au Au, nr: [2, 3, 3], nl: [2, 2, 2], lint: [2], c: [0.0047586198684638733]}
|
| 155 |
+
- {type: Au Au Au Au, nr: [3, 3, 3], nl: [0, 0, 0], lint: [0], c: [-0.0094020940610994516]}
|
| 156 |
+
- {type: Au Au Au Au, nr: [3, 3, 3], nl: [0, 1, 1], lint: [1], c: [-0.0093789377267375247]}
|
| 157 |
+
- {type: Au Au Au Au, nr: [3, 3, 3], nl: [0, 2, 2], lint: [2], c: [-0.036901213965962479]}
|
| 158 |
+
- {type: Au Au Au Au, nr: [3, 3, 3], nl: [1, 1, 2], lint: [2], c: [-0.0029177950593289263]}
|
| 159 |
+
- {type: Au Au Au Au, nr: [3, 3, 3], nl: [2, 2, 2], lint: [2], c: [0.0030021165211135629]}
|
layers/Ca_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
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|
|
| 1 |
+
elements: [Ca]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-0.0038156531701202079]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [-0.0015434042857851902]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [-0.0012150877567420927]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.010420844020394232]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-8.3371401793755004e-05]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0019950487740001159]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.00071751542363899948]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [0.00015486710209271963]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [-0.0025703081449358449]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.0038956434107400668]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.0026625187910999984]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.0014416744926506685]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0021974952477316562]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.059596880648953035, 0.11919376129790604]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0048771632203798067, 0.0097543264407596152, -0.0097543264407596187]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0030871538174693726, 0.0061743076349387452, -0.0061743076349387443, 0.0061743076349387443]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00062827849531130002]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.061205597000776997, -0.12241119400155397]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.010002993603246033, -0.020005987206492069, 0.020005987206492073]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0013998678170684248, 0.0027997356341368496, -0.0027997356341368492, 0.0027997356341368492]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00047416066251536055]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0085996846738342174, 0.017199369347668431]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0091447820669978176, -0.018289564133995635, 0.018289564133995642]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.02532465369978338, 0.050649307399566759, -0.050649307399566752, 0.050649307399566752]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-7.2609052815120125e-05]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.021658446519795732, -0.04331689303959145]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.018054663447196941, -0.036109326894393889, 0.036109326894393896]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0069771786873709038, -0.013954357374741808, 0.013954357374741806, -0.013954357374741806]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00031128882167030033]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0118054639007919, 0.023610927801583796]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.011568023341272238, 0.02313604668254448, -0.023136046682544487]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.022001937674470944, -0.044003875348941887, 0.04400387534894188, -0.04400387534894188]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [4.7977844025305638e-05]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0033351140681181593, -0.0066702281362363176]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0015906990685530681, -0.0031813981371061366, 0.0031813981371061374]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0098163297699961644, 0.019632659539992329, -0.019632659539992325, 0.019632659539992325]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.0010831690050246664]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.030467990339666993, -0.060935980679333979]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0021638253022974994, -0.0043276506045949997, 0.0043276506045950005]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.072968260854231484, 0.072968260854231484, -0.25276947027893631, 0.17873500651116739]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0012014602178659056, 0.00098098816000819259, 0.00049049408000409629, -0.00060073010893295267, 0.00020024336964431753]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00098583113179292548]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0034739822664102914, -0.006947964532820582]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0071976475510538811, -0.014395295102107764, 0.014395295102107767]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.046578023803211702, 0.093156047606423389]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.018736283632663539, -0.018736283632663536, 0.064904390393588848, -0.045894334576085695]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.036466841265085655, 0.063162421862677676, -0.089325153630529633, 0.063162421862677676, -0.036466841265085648]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [-0.0050511353235514304, 0.010102270647102863, -0.010102270647102864]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.02002499226356861, -0.016350337716307929, -0.0081751688581539646, 0.02002499226356861, 0.0081751688581539646, -0.016350337716307929, -0.032700675432615879, 0.02002499226356861]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00077043284002950541]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0027838245126788181, 0.0055676490253576344]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0085708543855058522, -0.017141708771011704, 0.017141708771011711]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.0090399627999191538, -0.018079925599838304]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [-0.016890582027412317, 0.029255346240887877, -0.01689058202741232, 0.029255346240887877, -0.041373307425784385]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.011863011360197724, 0.023726022720395451, -0.023726022720395454]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [-0.0019239010989369897, -0.0019239010989369899, 0.0066645889041929279, -0.0047125760079754411]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.016760528541738651, 0.0083802642708693201, -0.0083802642708693201, -0.041054742746613512, 0.01676052854173864, 0.033521057083477294, -0.020527371373306756]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00055395255900825952]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0052865130945925921, 0.010573026189185182]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0050619788503852214, 0.010123957700770443, -0.010123957700770446]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.00099291865450684409, 0.00099291865450684387, -0.0034395711147775648, 0.0024321440596325895]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.012629771494735854, -0.010312165243350279, -0.0051560826216751395, 0.0063148857473679255, -0.0021049619157893083]}
|
layers/Ca_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Ca
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Ca Ca, nr: [1], nl: [0], c: [-0.0038156531701202079]}
|
| 25 |
+
- {type: Ca Ca, nr: [2], nl: [0], c: [-0.0015434042857851902]}
|
| 26 |
+
- {type: Ca Ca, nr: [3], nl: [0], c: [-0.0012150877567420927]}
|
| 27 |
+
- {type: Ca Ca, nr: [4], nl: [0], c: [0.010420844020394232]}
|
| 28 |
+
- {type: Ca Ca, nr: [5], nl: [0], c: [-8.3371401793755004e-05]}
|
| 29 |
+
- {type: Ca Ca, nr: [6], nl: [0], c: [-0.0019950487740001159]}
|
| 30 |
+
- {type: Ca Ca, nr: [7], nl: [0], c: [0.00071751542363899948]}
|
| 31 |
+
- {type: Ca Ca, nr: [8], nl: [0], c: [0.00015486710209271963]}
|
| 32 |
+
- {type: Ca Ca, nr: [9], nl: [0], c: [-0.0025703081449358449]}
|
| 33 |
+
- {type: Ca Ca, nr: [10], nl: [0], c: [0.0038956434107400668]}
|
| 34 |
+
- {type: Ca Ca, nr: [11], nl: [0], c: [-0.0026625187910999984]}
|
| 35 |
+
- {type: Ca Ca, nr: [12], nl: [0], c: [0.0014416744926506685]}
|
| 36 |
+
- {type: Ca Ca Ca, nr: [1, 1], nl: [0, 0], c: [-0.0021974952477316562]}
|
| 37 |
+
- {type: Ca Ca Ca, nr: [1, 1], nl: [1, 1], c: [0.1032248252566051]}
|
| 38 |
+
- {type: Ca Ca Ca, nr: [1, 1], nl: [2, 2], c: [-0.010905668498131037]}
|
| 39 |
+
- {type: Ca Ca Ca, nr: [1, 1], nl: [3, 3], c: [0.0081678412600276473]}
|
| 40 |
+
- {type: Ca Ca Ca, nr: [1, 2], nl: [0, 0], c: [-0.00062827849531130002]}
|
| 41 |
+
- {type: Ca Ca Ca, nr: [1, 2], nl: [1, 1], c: [-0.10601120371293106]}
|
| 42 |
+
- {type: Ca Ca Ca, nr: [1, 2], nl: [2, 2], c: [0.022367373675353693]}
|
| 43 |
+
- {type: Ca Ca Ca, nr: [1, 2], nl: [3, 3], c: [0.0037037021123259113]}
|
| 44 |
+
- {type: Ca Ca Ca, nr: [1, 3], nl: [0, 0], c: [0.00047416066251536055]}
|
| 45 |
+
- {type: Ca Ca Ca, nr: [1, 3], nl: [1, 1], c: [0.014895090784152253]}
|
| 46 |
+
- {type: Ca Ca Ca, nr: [1, 3], nl: [2, 2], c: [0.020448354341228155]}
|
| 47 |
+
- {type: Ca Ca Ca, nr: [1, 3], nl: [3, 3], c: [0.067002735728458607]}
|
| 48 |
+
- {type: Ca Ca Ca, nr: [2, 2], nl: [0, 0], c: [-7.2609052815120125e-05]}
|
| 49 |
+
- {type: Ca Ca Ca, nr: [2, 2], nl: [1, 1], c: [-0.037513529785299538]}
|
| 50 |
+
- {type: Ca Ca Ca, nr: [2, 2], nl: [2, 2], c: [0.04037145477881305]}
|
| 51 |
+
- {type: Ca Ca Ca, nr: [2, 2], nl: [3, 3], c: [-0.018459879659643488]}
|
| 52 |
+
- {type: Ca Ca Ca, nr: [2, 3], nl: [0, 0], c: [0.00031128882167030033]}
|
| 53 |
+
- {type: Ca Ca Ca, nr: [2, 3], nl: [1, 1], c: [0.02044766328309184]}
|
| 54 |
+
- {type: Ca Ca Ca, nr: [2, 3], nl: [2, 2], c: [-0.025866886556388975]}
|
| 55 |
+
- {type: Ca Ca Ca, nr: [2, 3], nl: [3, 3], c: [-0.0582116554481929]}
|
| 56 |
+
- {type: Ca Ca Ca, nr: [3, 3], nl: [0, 0], c: [4.7977844025305638e-05]}
|
| 57 |
+
- {type: Ca Ca Ca, nr: [3, 3], nl: [1, 1], c: [-0.0057765870150183821]}
|
| 58 |
+
- {type: Ca Ca Ca, nr: [3, 3], nl: [2, 2], c: [0.0035569112490302585]}
|
| 59 |
+
- {type: Ca Ca Ca, nr: [3, 3], nl: [3, 3], c: [0.025971567358809719]}
|
| 60 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [0.0010831690050246664]}
|
| 61 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.052772107272820973]}
|
| 62 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [0.0048384604673712408]}
|
| 63 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.19983181225891883]}
|
| 64 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.000837678114799437]}
|
| 65 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [0.00098583113179292548]}
|
| 66 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [-0.0060171137900159044]}
|
| 67 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.016094429202241366]}
|
| 68 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.080675503743315224]}
|
| 69 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.051311425947123283]}
|
| 70 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.099868557809238229]}
|
| 71 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [-0.011294681947011394]}
|
| 72 |
+
- {type: Ca Ca Ca Ca, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.034199184968918224]}
|
| 73 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00077043284002950541]}
|
| 74 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0048217254953153831]}
|
| 75 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.019165013031243273]}
|
| 76 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.01565767486799258]}
|
| 77 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.046256763929025342]}
|
| 78 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.026526499819254354]}
|
| 79 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [-0.0052688201514838398]}
|
| 80 |
+
- {type: Ca Ca Ca Ca, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.035057160636140457]}
|
| 81 |
+
- {type: Ca Ca Ca Ca, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00055395255900825952]}
|
| 82 |
+
- {type: Ca Ca Ca Ca, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0091565092747125446]}
|
| 83 |
+
- {type: Ca Ca Ca Ca, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.011318928810127592]}
|
| 84 |
+
- {type: Ca Ca Ca Ca, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.002719219724205385]}
|
| 85 |
+
- {type: Ca Ca Ca Ca, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0088056874615875056]}
|
layers/Cu_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Cu]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.0011668382729403542]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.0020205310470191085]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.0030649613061091599]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.0028404736729603333]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.00302371242198529]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0012127191716020454]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.00065172060985586736]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.0029343804566946382]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.002171126005594862]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.0067167620189239009]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.0040350836486869272]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.0032516812288099022]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00014837716705634398]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.019954353183329328, -0.03990870636665865]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0057386040992910394, -0.01147720819858208, 0.011477208198582084]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0096453340507534589, -0.019290668101506918, 0.019290668101506914, -0.019290668101506914]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-2.4689260899771849e-06]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.022927704611011571, -0.045855409222023129]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.03538253409920622, 0.070765068198412454, -0.070765068198412467]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.011770614781804946, 0.023541229563609892, -0.023541229563609888, 0.023541229563609888]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [3.6998910589779368e-05]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.028570386782491044, 0.057140773564982081]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.014917186034958755, -0.029834372069917514, 0.029834372069917521]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00012280778497496091, -0.00024561556994992181, 0.00024561556994992176, -0.00024561556994992176]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00014903349590319478]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.010478031716066498, 0.020956063432132993]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.023298045025935132, -0.046596090051870272, 0.046596090051870286]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [9.2687331085402992e-05, -0.00018537466217080598, 0.00018537466217080596, -0.00018537466217080596]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.000229133023186755]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.025139145690459327, -0.05027829138091864]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0077741391672201685, 0.01554827833444034, -0.015548278334440344]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00045345687414535758, -0.00090691374829071517, 0.00090691374829071495, -0.00090691374829071495]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0014241570810971042]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0067394759780447198, 0.013478951956089436]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.008709295914820489, -0.017418591829640982, 0.017418591829640985]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00044627562878297148, -0.00089255125756594297, 0.00089255125756594286, -0.00089255125756594286]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-4.2077865577030018e-05]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0043452487612773505, -0.0086904975225546993]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.001359786927702514, 0.0027195738554050284, -0.0027195738554050288]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.010499087564211885, 0.010499087564211883, -0.03636990618865911, 0.025717407297119441]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0013191883788795978, 0.0010771128009547811, 0.00053855640047739055, -0.0006595941894397987, 0.0002198647298132662]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-2.8201212902619122e-05]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.015757296372315096, 0.031514592744630185]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0021330381249019467, -0.0042660762498038943, 0.0042660762498038952]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.0094574363019778607, 0.018914872603955718]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0064964880021458867, -0.0064964880021458858, 0.022504494580956613, -0.015913080725370336]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.013389951759729459, 0.02319207675874772, -0.032798549491818874, 0.02319207675874772, -0.013389951759729457]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0040506163236901475, -0.0081012326473802968, 0.0081012326473802986]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.0018033083964855022, -0.0014723951400886723, -0.00073619757004433613, 0.0018033083964855022, 0.00073619757004433613, -0.0014723951400886723, -0.0029447902801773462, 0.0018033083964855022]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.0388258818865965e-05]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0059642722352656018, -0.011928544470531202]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0049304778320517348, 0.0098609556641034712, -0.009860955664103473]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.016547695648264513, -0.033095391296529018]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0074577381410259845, -0.012917181369801278, 0.0074577381410259854, -0.012917181369801278, 0.018267653080806044]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.0019526043358783841, -0.0039052086717567686, 0.0039052086717567694]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0033613961599514609, 0.0033613961599514618, -0.011644217866805705, 0.0082337054152318671]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0070884019872384345, 0.0035442009936192151, -0.0035442009936192151, -0.017362967960464437, 0.0070884019872384301, 0.014176803974476864, -0.0086814839802322186]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0619704035397749e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0071830116094304978, 0.014366023218860992]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00012108118401349677, -0.00024216236802699357, 0.00024216236802699362]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0091628247818065899, -0.0091628247818065882, 0.031740956125880453, -0.022444245317954761]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.008343305046543098, -0.0068122800441394807, -0.0034061400220697403, 0.0041716525232715481, -0.0013905508410905158]}
|
layers/Cu_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Cu
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Cu Cu, nr: [1], nl: [0], c: [0.0011668382729403542]}
|
| 25 |
+
- {type: Cu Cu, nr: [2], nl: [0], c: [0.0020205310470191085]}
|
| 26 |
+
- {type: Cu Cu, nr: [3], nl: [0], c: [0.0030649613061091599]}
|
| 27 |
+
- {type: Cu Cu, nr: [4], nl: [0], c: [-0.0028404736729603333]}
|
| 28 |
+
- {type: Cu Cu, nr: [5], nl: [0], c: [-0.00302371242198529]}
|
| 29 |
+
- {type: Cu Cu, nr: [6], nl: [0], c: [-0.0012127191716020454]}
|
| 30 |
+
- {type: Cu Cu, nr: [7], nl: [0], c: [0.00065172060985586736]}
|
| 31 |
+
- {type: Cu Cu, nr: [8], nl: [0], c: [-0.0029343804566946382]}
|
| 32 |
+
- {type: Cu Cu, nr: [9], nl: [0], c: [0.002171126005594862]}
|
| 33 |
+
- {type: Cu Cu, nr: [10], nl: [0], c: [-0.0067167620189239009]}
|
| 34 |
+
- {type: Cu Cu, nr: [11], nl: [0], c: [0.0040350836486869272]}
|
| 35 |
+
- {type: Cu Cu, nr: [12], nl: [0], c: [-0.0032516812288099022]}
|
| 36 |
+
- {type: Cu Cu Cu, nr: [1, 1], nl: [0, 0], c: [-0.00014837716705634398]}
|
| 37 |
+
- {type: Cu Cu Cu, nr: [1, 1], nl: [1, 1], c: [-0.034561953545700165]}
|
| 38 |
+
- {type: Cu Cu Cu, nr: [1, 1], nl: [2, 2], c: [0.012831908861973718]}
|
| 39 |
+
- {type: Cu Cu Cu, nr: [1, 1], nl: [3, 3], c: [-0.025519155210436899]}
|
| 40 |
+
- {type: Cu Cu Cu, nr: [1, 2], nl: [0, 0], c: [-2.4689260899771849e-06]}
|
| 41 |
+
- {type: Cu Cu Cu, nr: [1, 2], nl: [1, 1], c: [-0.039711949287203265]}
|
| 42 |
+
- {type: Cu Cu Cu, nr: [1, 2], nl: [2, 2], c: [-0.079117751462029401]}
|
| 43 |
+
- {type: Cu Cu Cu, nr: [1, 2], nl: [3, 3], c: [0.031142119490996684]}
|
| 44 |
+
- {type: Cu Cu Cu, nr: [1, 3], nl: [0, 0], c: [3.6998910589779368e-05]}
|
| 45 |
+
- {type: Cu Cu Cu, nr: [1, 3], nl: [1, 1], c: [0.049485361499168795]}
|
| 46 |
+
- {type: Cu Cu Cu, nr: [1, 3], nl: [2, 2], c: [0.033355842007178331]}
|
| 47 |
+
- {type: Cu Cu Cu, nr: [1, 3], nl: [3, 3], c: [-0.0003249188581064411]}
|
| 48 |
+
- {type: Cu Cu Cu, nr: [2, 2], nl: [0, 0], c: [0.00014903349590319478]}
|
| 49 |
+
- {type: Cu Cu Cu, nr: [2, 2], nl: [1, 1], c: [0.01814848329554529]}
|
| 50 |
+
- {type: Cu Cu Cu, nr: [2, 2], nl: [2, 2], c: [0.05209601242084181]}
|
| 51 |
+
- {type: Cu Cu Cu, nr: [2, 2], nl: [3, 3], c: [-0.00024522762773828273]}
|
| 52 |
+
- {type: Cu Cu Cu, nr: [2, 3], nl: [0, 0], c: [0.000229133023186755]}
|
| 53 |
+
- {type: Cu Cu Cu, nr: [2, 3], nl: [1, 1], c: [-0.043542277594751738]}
|
| 54 |
+
- {type: Cu Cu Cu, nr: [2, 3], nl: [2, 2], c: [-0.017383503644447903]}
|
| 55 |
+
- {type: Cu Cu Cu, nr: [2, 3], nl: [3, 3], c: [-0.0011997341192813307]}
|
| 56 |
+
- {type: Cu Cu Cu, nr: [3, 3], nl: [0, 0], c: [0.0014241570810971042]}
|
| 57 |
+
- {type: Cu Cu Cu, nr: [3, 3], nl: [1, 1], c: [0.011673114810363407]}
|
| 58 |
+
- {type: Cu Cu Cu, nr: [3, 3], nl: [2, 2], c: [0.019474577701699834]}
|
| 59 |
+
- {type: Cu Cu Cu, nr: [3, 3], nl: [3, 3], c: [-0.0011807343299487212]}
|
| 60 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-4.2077865577030018e-05]}
|
| 61 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0075261916260580992]}
|
| 62 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.0030405760052584132]}
|
| 63 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.02875293546070409]}
|
| 64 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.0009197601533973733]}
|
| 65 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-2.8201212902619122e-05]}
|
| 66 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.027292437906770502]}
|
| 67 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.0047696182458794398]}
|
| 68 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.01638076018437197]}
|
| 69 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.01779136511668486]}
|
| 70 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.036669893113549103]}
|
| 71 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0090574534505414618]}
|
| 72 |
+
- {type: Cu Cu Cu Cu, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.0030797353924380813]}
|
| 73 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-1.0388258818865965e-05]}
|
| 74 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.01033042254165242]}
|
| 75 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.01102488359402347]}
|
| 76 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.028661449610980546]}
|
| 77 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.020423857039032878]}
|
| 78 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [0.0043661560281848984]}
|
| 79 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.009205562507583297]}
|
| 80 |
+
- {type: Cu Cu Cu Cu, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.014826456486817748]}
|
| 81 |
+
- {type: Cu Cu Cu Cu, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [1.0619704035397749e-05]}
|
| 82 |
+
- {type: Cu Cu Cu Cu, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.012441341058890715]}
|
| 83 |
+
- {type: Cu Cu Cu Cu, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0002707457582503396]}
|
| 84 |
+
- {type: Cu Cu Cu Cu, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.025093429117314103]}
|
| 85 |
+
- {type: Cu Cu Cu Cu, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0058170915180188604]}
|
layers/Mg_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Mg]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-0.00044119650110176613]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [-2.7710760421275834e-05]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.003607521905928235]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.0058894907997401906]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [0.00023637690927648096]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [0.00061451965524857036]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.001948679272269276]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.00095879042789143805]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.00074424437744583297]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [1.0591140207636829e-05]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.00023746762621195918]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.00016207401649121546]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00042944056023246004]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.026509649079956042, 0.053019298159912069]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.004350675553733383, -0.0087013511074667659, 0.0087013511074667677]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00047784428613984679, -0.00095568857227969358, 0.00095568857227969347, -0.00095568857227969347]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00024363789632349519]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.06533555316218316, -0.13067110632436629]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00020706877561117818, 0.00041413755122235641, -0.00041413755122235652]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00010586727576307197, -0.00021173455152614394, 0.00021173455152614392, -0.00021173455152614392]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00060159579665189963]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0026939807253152383, 0.0053879614506304758]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.010529333772481657, -0.021058667544963317, 0.021058667544963321]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0022600365135699366, 0.0045200730271398731, -0.0045200730271398723, 0.0045200730271398723]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-8.9812085128393009e-05]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.039136275852714321, 0.078272551705428628]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0013968685747559235, 0.0027937371495118475, -0.0027937371495118483]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00090132933289799354, 0.0018026586657959871, -0.0018026586657959869, 0.0018026586657959869]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00056402475661231088]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0027868869891618515, -0.0055737739783237022]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0044737587988962872, 0.0089475175977925762, -0.0089475175977925779]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0026466239319574126, -0.0052932478639148252, 0.0052932478639148243, -0.0052932478639148243]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0028261888120970449]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0043511982052042621, -0.0087023964104085225]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0034567707886061188, -0.0069135415772122377, 0.0069135415772122394]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0025763583291619203, 0.0051527166583238406, -0.0051527166583238398, 0.0051527166583238398]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-9.0013160843393258e-05]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.014540479531659226, -0.029080959063318444]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0026062261067728077, 0.0052124522135456163, -0.0052124522135456172]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.017290527778914572, 0.017290527778914568, -0.059896145205522187, 0.042352970441758862]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.010392266761588222, -0.0084852502789256341, -0.004242625139462817, 0.0051961333807941093, -0.0017320444602647029]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-9.8340378243201039e-05]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.020313203153241689, 0.04062640630648337]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.002903935477874283, 0.0058078709557485668, -0.0058078709557485677]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.007430393674120195, 0.014860787348240386]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.024214066203992059, -0.024214066203992055, 0.083879985846301422, -0.059312106797751368]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.035747959819561935, 0.06191728267441203, -0.087564260903442145, 0.06191728267441203, -0.035747959819561928]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0024998429753071848, -0.0049996859506143704, 0.0049996859506143713]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [-0.0036470290327430405, 0.0029777867357788433, 0.0014888933678894216, -0.0036470290327430405, -0.0014888933678894216, 0.0029777867357788433, 0.0059555734715576901, -0.0036470290327430405]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-6.6845054477287008e-05]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0033776996231777235, -0.0067553992463554452]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0011398787028238278, -0.0022797574056476555, 0.002279757405647656]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.0058736201757515396, -0.011747240351503077]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.025044681727207359, -0.04337866121091502, 0.025044681727207363, -0.04337866121091502, 0.06134669100206374]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.0028907979667003631, -0.005781595933400727, 0.0057815959334007287]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0029479217097767695, 0.00294792170977677, -0.01021190035613736, 0.0072209039906260463]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0056000954285887984, 0.0028000477142943975, -0.0028000477142943975, -0.013717376310935222, 0.0056000954285887949, 0.011200190857177593, -0.0068586881554676109]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-2.9333983160927784e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0036755996338474514, -0.0073511992676949019]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0032147944356683807, 0.0064295888713367623, -0.006429588871336764]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.011148951512371519, -0.011148951512371517, 0.038621100941098697, -0.027309242372341044]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.0044879681669093407, -0.0036644106635939505, -0.0018322053317969753, 0.0022439840834546695, -0.00074799469448488982]}
|
layers/Mg_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Mg
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Mg Mg, nr: [1], nl: [0], c: [-0.00044119650110176613]}
|
| 25 |
+
- {type: Mg Mg, nr: [2], nl: [0], c: [-2.7710760421275834e-05]}
|
| 26 |
+
- {type: Mg Mg, nr: [3], nl: [0], c: [0.003607521905928235]}
|
| 27 |
+
- {type: Mg Mg, nr: [4], nl: [0], c: [0.0058894907997401906]}
|
| 28 |
+
- {type: Mg Mg, nr: [5], nl: [0], c: [0.00023637690927648096]}
|
| 29 |
+
- {type: Mg Mg, nr: [6], nl: [0], c: [0.00061451965524857036]}
|
| 30 |
+
- {type: Mg Mg, nr: [7], nl: [0], c: [0.001948679272269276]}
|
| 31 |
+
- {type: Mg Mg, nr: [8], nl: [0], c: [-0.00095879042789143805]}
|
| 32 |
+
- {type: Mg Mg, nr: [9], nl: [0], c: [0.00074424437744583297]}
|
| 33 |
+
- {type: Mg Mg, nr: [10], nl: [0], c: [1.0591140207636829e-05]}
|
| 34 |
+
- {type: Mg Mg, nr: [11], nl: [0], c: [0.00023746762621195918]}
|
| 35 |
+
- {type: Mg Mg, nr: [12], nl: [0], c: [-0.00016207401649121546]}
|
| 36 |
+
- {type: Mg Mg Mg, nr: [1, 1], nl: [0, 0], c: [-0.00042944056023246004]}
|
| 37 |
+
- {type: Mg Mg Mg, nr: [1, 1], nl: [1, 1], c: [0.045916059097305409]}
|
| 38 |
+
- {type: Mg Mg Mg, nr: [1, 1], nl: [2, 2], c: [0.0097284062861943826]}
|
| 39 |
+
- {type: Mg Mg Mg, nr: [1, 1], nl: [3, 3], c: [-0.001264257146539223]}
|
| 40 |
+
- {type: Mg Mg Mg, nr: [1, 2], nl: [0, 0], c: [-0.00024363789632349519]}
|
| 41 |
+
- {type: Mg Mg Mg, nr: [1, 2], nl: [1, 1], c: [-0.11316449761751866]}
|
| 42 |
+
- {type: Mg Mg Mg, nr: [1, 2], nl: [2, 2], c: [-0.00046301985828424501]}
|
| 43 |
+
- {type: Mg Mg Mg, nr: [1, 2], nl: [3, 3], c: [-0.0002800984836489842]}
|
| 44 |
+
- {type: Mg Mg Mg, nr: [1, 3], nl: [0, 0], c: [0.00060159579665189963]}
|
| 45 |
+
- {type: Mg Mg Mg, nr: [1, 3], nl: [1, 1], c: [0.0046661114908572486]}
|
| 46 |
+
- {type: Mg Mg Mg, nr: [1, 3], nl: [2, 2], c: [0.02354430607305329]}
|
| 47 |
+
- {type: Mg Mg Mg, nr: [1, 3], nl: [3, 3], c: [0.0059794945688315055]}
|
| 48 |
+
- {type: Mg Mg Mg, nr: [2, 2], nl: [0, 0], c: [-8.9812085128393009e-05]}
|
| 49 |
+
- {type: Mg Mg Mg, nr: [2, 2], nl: [1, 1], c: [0.067786018195932191]}
|
| 50 |
+
- {type: Mg Mg Mg, nr: [2, 2], nl: [2, 2], c: [-0.0031234930887874919]}
|
| 51 |
+
- {type: Mg Mg Mg, nr: [2, 2], nl: [3, 3], c: [0.0023846932642158391]}
|
| 52 |
+
- {type: Mg Mg Mg, nr: [2, 3], nl: [0, 0], c: [0.00056402475661231088]}
|
| 53 |
+
- {type: Mg Mg Mg, nr: [2, 3], nl: [1, 1], c: [-0.004827029860180982]}
|
| 54 |
+
- {type: Mg Mg Mg, nr: [2, 3], nl: [2, 2], c: [-0.01000362878926991]}
|
| 55 |
+
- {type: Mg Mg Mg, nr: [2, 3], nl: [3, 3], c: [-0.0070023087378712455]}
|
| 56 |
+
- {type: Mg Mg Mg, nr: [3, 3], nl: [0, 0], c: [0.0028261888120970449]}
|
| 57 |
+
- {type: Mg Mg Mg, nr: [3, 3], nl: [1, 1], c: [-0.0075364963652162914]}
|
| 58 |
+
- {type: Mg Mg Mg, nr: [3, 3], nl: [2, 2], c: [0.007729574465958837]}
|
| 59 |
+
- {type: Mg Mg Mg, nr: [3, 3], nl: [3, 3], c: [0.0068164034271523287]}
|
| 60 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-9.0013160843393258e-05]}
|
| 61 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.025184849315249093]}
|
| 62 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.0058276987394786234]}
|
| 63 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.047352060478406038]}
|
| 64 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [0.0072456618204163247]}
|
| 65 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-9.8340378243201039e-05]}
|
| 66 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.035183499925882933]}
|
| 67 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [-0.0064933971308002332]}
|
| 68 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.012869819363814561]}
|
| 69 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.066312951344249693]}
|
| 70 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.097899819889811918]}
|
| 71 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0055898188258621936]}
|
| 72 |
+
- {type: Mg Mg Mg Mg, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [0.0062284878234238634]}
|
| 73 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-6.6845054477287008e-05]}
|
| 74 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0058503473600500684]}
|
| 75 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0025488462656183602]}
|
| 76 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.010173408568763306]}
|
| 77 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.068587685637644585]}
|
| 78 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [0.0064640207627601858]}
|
| 79 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.0080732160910196738]}
|
| 80 |
+
- {type: Mg Mg Mg Mg, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.011713439974691141]}
|
| 81 |
+
- {type: Mg Mg Mg Mg, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [-2.9333983160927784e-05]}
|
| 82 |
+
- {type: Mg Mg Mg Mg, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0063663253141053484]}
|
| 83 |
+
- {type: Mg Mg Mg Mg, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0071884988918425744]}
|
| 84 |
+
- {type: Mg Mg Mg Mg, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.030532661179286089]}
|
| 85 |
+
- {type: Mg Mg Mg Mg, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0031290863046753783]}
|
layers/Mo_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Mo]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.0029560342857852329]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.0043995190081968583]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.011709426051831779]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.011303862293820575]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.0031412548204722882]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0018381790791141763]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [-0.0045599732346335948]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.0017894507276083355]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.0019049890918878159]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.0011769381734076621]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.00056372433859956975]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.0010465759044948582]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00028677393856281936]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.081837992052022135, 0.16367598410404424]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.021957875275378538, -0.043915750550757075, 0.043915750550757089]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.007952561736547941, -0.015905123473095882, 0.015905123473095879, -0.015905123473095879]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00014286294473180231]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.15396168167641577, -0.30792336335283149]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00090292151538986392, 0.0018058430307797281, -0.0018058430307797285]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.008191439050089901, 0.016382878100179802, -0.016382878100179799, 0.016382878100179799]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00047039194359873687]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.069891678009295868, 0.13978335601859171]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.012253428962157968, -0.02450685792431594, 0.024506857924315947]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0017764188784169599, -0.0035528377568339198, 0.003552837756833919, -0.003552837756833919]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00055528950560761485]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.014366755033408115, -0.028733510066816223]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0097922517397406213, -0.019584503479481246, 0.019584503479481249]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0057221107961006714, -0.011444221592201343, 0.011444221592201341, -0.011444221592201341]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0012952540486405538]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.048337652690505044, -0.09667530538101006]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0052064243910603268, 0.010412848782120654, -0.010412848782120657]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0005284595421447205, -0.001056919084289441, 0.0010569190842894408, -0.0010569190842894408]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0031179172981306695]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.021548183917474418, 0.043096367834948829]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0051864015617700777, -0.010372803123540157, 0.010372803123540159]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0013023617232719338, 0.0026047234465438676, -0.0026047234465438672, 0.0026047234465438672]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00018314572448168028]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.021193679789646067, -0.042387359579292128]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.006093258595698316, 0.012186517191396634, -0.012186517191396637]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.032973028959185462, 0.032973028959185455, -0.11422192287349832, 0.080767096224017496]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0013763792109102236, 0.0011238089197681989, 0.00056190445988409945, -0.00068818960545511158, 0.00022939653515170383]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.0001252845467051132]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.038126167824950062, 0.07625233564990011]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0125468055198321, -0.025093611039664204, 0.025093611039664211]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.011574628637338193, 0.023149257274676378]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.02500036561067703, -0.025000365610677026, 0.086603806890980684, -0.061238139129182703]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.052592737900114393, 0.091093294152151436, -0.1288253720312143, 0.091093294152151436, -0.052592737900114386]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0031745855639249403, -0.0063491711278498815, 0.0063491711278498833]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.0067643123153571273, -0.0055230378778164026, -0.0027615189389082013, 0.0067643123153571273, 0.0027615189389082013, -0.0055230378778164026, -0.011046075755632812, 0.0067643123153571273]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-4.607818716444608e-05]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0035003248924335047, 0.0070006497848670076]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0048163048957150824, 0.0096326097914301648, -0.0096326097914301682]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.014706080518011394, -0.029412161036022781]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.04169252774848544, -0.072213576356352061, 0.041692527748485447, -0.072213576356352061, 0.10212541907061816]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.011854887756873886, 0.023709775513747776, -0.023709775513747779]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0042763017676318979, 0.0042763017676318987, -0.014813543860070097, 0.010474757316859909]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0098394183044631673, 0.004919709152231581, -0.004919709152231581, -0.024101554211735571, 0.0098394183044631621, 0.019678836608926328, -0.012050777105867785]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [4.3113138452052996e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0052026111791094436, 0.010405222358218886]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0036654773459470487, -0.0073309546918940982, 0.0073309546918940999]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0046568840686039507, -0.0046568840686039507, 0.016131919623560226, -0.011406989759375775]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.015367493938557571, 0.012547506258259809, 0.0062737531291299047, -0.0076837469692787831, 0.0025612489897595941]}
|
layers/Mo_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Mo
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Mo Mo, nr: [1], nl: [0], c: [0.0029560342857852329]}
|
| 25 |
+
- {type: Mo Mo, nr: [2], nl: [0], c: [0.0043995190081968583]}
|
| 26 |
+
- {type: Mo Mo, nr: [3], nl: [0], c: [0.011709426051831779]}
|
| 27 |
+
- {type: Mo Mo, nr: [4], nl: [0], c: [-0.011303862293820575]}
|
| 28 |
+
- {type: Mo Mo, nr: [5], nl: [0], c: [-0.0031412548204722882]}
|
| 29 |
+
- {type: Mo Mo, nr: [6], nl: [0], c: [-0.0018381790791141763]}
|
| 30 |
+
- {type: Mo Mo, nr: [7], nl: [0], c: [-0.0045599732346335948]}
|
| 31 |
+
- {type: Mo Mo, nr: [8], nl: [0], c: [-0.0017894507276083355]}
|
| 32 |
+
- {type: Mo Mo, nr: [9], nl: [0], c: [0.0019049890918878159]}
|
| 33 |
+
- {type: Mo Mo, nr: [10], nl: [0], c: [-0.0011769381734076621]}
|
| 34 |
+
- {type: Mo Mo, nr: [11], nl: [0], c: [0.00056372433859956975]}
|
| 35 |
+
- {type: Mo Mo, nr: [12], nl: [0], c: [-0.0010465759044948582]}
|
| 36 |
+
- {type: Mo Mo Mo, nr: [1, 1], nl: [0, 0], c: [-0.00028677393856281936]}
|
| 37 |
+
- {type: Mo Mo Mo, nr: [1, 1], nl: [1, 1], c: [0.14174756022352031]}
|
| 38 |
+
- {type: Mo Mo Mo, nr: [1, 1], nl: [2, 2], c: [0.049099301757208322]}
|
| 39 |
+
- {type: Mo Mo Mo, nr: [1, 1], nl: [3, 3], c: [-0.021040500640793811]}
|
| 40 |
+
- {type: Mo Mo Mo, nr: [1, 2], nl: [0, 0], c: [0.00014286294473180231]}
|
| 41 |
+
- {type: Mo Mo Mo, nr: [1, 2], nl: [1, 1], c: [-0.26666945508229839]}
|
| 42 |
+
- {type: Mo Mo Mo, nr: [1, 2], nl: [2, 2], c: [-0.0020189938867588584]}
|
| 43 |
+
- {type: Mo Mo Mo, nr: [1, 2], nl: [3, 3], c: [0.021672510606281038]}
|
| 44 |
+
- {type: Mo Mo Mo, nr: [1, 3], nl: [0, 0], c: [0.00047039194359873687]}
|
| 45 |
+
- {type: Mo Mo Mo, nr: [1, 3], nl: [1, 1], c: [0.12105593733834487]}
|
| 46 |
+
- {type: Mo Mo Mo, nr: [1, 3], nl: [2, 2], c: [0.027399500116849915]}
|
| 47 |
+
- {type: Mo Mo Mo, nr: [1, 3], nl: [3, 3], c: [-0.0046999625765715607]}
|
| 48 |
+
- {type: Mo Mo Mo, nr: [2, 2], nl: [0, 0], c: [0.00055528950560761485]}
|
| 49 |
+
- {type: Mo Mo Mo, nr: [2, 2], nl: [1, 1], c: [-0.02488394965775876]}
|
| 50 |
+
- {type: Mo Mo Mo, nr: [2, 2], nl: [2, 2], c: [0.02189614054285061]}
|
| 51 |
+
- {type: Mo Mo Mo, nr: [2, 2], nl: [3, 3], c: [-0.015139282140840199]}
|
| 52 |
+
- {type: Mo Mo Mo, nr: [2, 3], nl: [0, 0], c: [0.0012952540486405538]}
|
| 53 |
+
- {type: Mo Mo Mo, nr: [2, 3], nl: [1, 1], c: [-0.083723270378573175]}
|
| 54 |
+
- {type: Mo Mo Mo, nr: [2, 3], nl: [2, 2], c: [-0.011641918858123839]}
|
| 55 |
+
- {type: Mo Mo Mo, nr: [2, 3], nl: [3, 3], c: [-0.0013981725264739875]}
|
| 56 |
+
- {type: Mo Mo Mo, nr: [3, 3], nl: [0, 0], c: [0.0031179172981306695]}
|
| 57 |
+
- {type: Mo Mo Mo, nr: [3, 3], nl: [1, 1], c: [0.037322549355904261]}
|
| 58 |
+
- {type: Mo Mo Mo, nr: [3, 3], nl: [2, 2], c: [0.011597146450728969]}
|
| 59 |
+
- {type: Mo Mo Mo, nr: [3, 3], nl: [3, 3], c: [0.0034457252368270581]}
|
| 60 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-0.00018314572448168028]}
|
| 61 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.036708530195012669]}
|
| 62 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.013624940424466343]}
|
| 63 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.090300358751084817]}
|
| 64 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.00095963455593424765]}
|
| 65 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-0.0001252845467051132]}
|
| 66 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.066036459770711306]}
|
| 67 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.028055510042814164]}
|
| 68 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.02004784487861147]}
|
| 69 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.06846632095422113]}
|
| 70 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.1440311445442477]}
|
| 71 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0070985891213256706]}
|
| 72 |
+
- {type: Mo Mo Mo Mo, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.01155226254350644]}
|
| 73 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-4.607818716444608e-05]}
|
| 74 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0060627405566928954]}
|
| 75 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.010769585147183959]}
|
| 76 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.025471678637394569]}
|
| 77 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.11417968963627777]}
|
| 78 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.026508334890000009]}
|
| 79 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.011711134704156034]}
|
| 80 |
+
- {type: Mo Mo Mo Mo, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.020580619949230043]}
|
| 81 |
+
- {type: Mo Mo Mo Mo, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [4.3113138452052996e-05]}
|
| 82 |
+
- {type: Mo Mo Mo Mo, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0090111868942433816]}
|
| 83 |
+
- {type: Mo Mo Mo Mo, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0081962565155231145]}
|
| 84 |
+
- {type: Mo Mo Mo Mo, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.012753402260304096]}
|
| 85 |
+
- {type: Mo Mo Mo Mo, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.010714473238663182]}
|
layers/Ni_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
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|
|
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|
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|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Ni]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.00079164109473807203]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.00097191226147436821]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.00033669349509222324]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.00099053647698590171]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.0013719267728530904]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0015578633005782002]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [-0.00053800868931503482]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.00064948616810647992]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [-0.0011436575613443896]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.0014888832481241552]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.0011606745242049702]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.0011232333246483316]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [3.1686128185308283e-05]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.014505228125745218, 0.029010456251490433]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0063334772127386875, -0.012666954425477377, 0.01266695442547738]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0078112459350949959, -0.015622491870189992, 0.015622491870189988, -0.015622491870189988]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [5.4350639379616634e-05]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.00065043979255879501, -0.0013008795851175898]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.026232467657584302, 0.052464935315168611, -0.052464935315168625]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0077639063114251037, 0.015527812622850207, -0.015527812622850206, 0.015527812622850206]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00014357508901865622]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.013038901057279921, 0.026077802114559838]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.017289038502332179, -0.034578077004664365, 0.034578077004664372]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0042805304639707041, -0.0085610609279414083, 0.0085610609279414066, -0.0085610609279414066]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [8.0083551593258576e-05]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.00059515508913809718, 0.0011903101782761941]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0093205639046890897, -0.018641127809378183, 0.018641127809378186]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00035428518087041611, -0.00070857036174083222, 0.00070857036174083211, -0.00070857036174083211]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0001123922977943698]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.015970726470262112, -0.031941452940524216]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00087058158051300306, 0.0017411631610260063, -0.0017411631610260068]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.001170514456819944, -0.0023410289136398879, 0.0023410289136398875, -0.0023410289136398875]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00046555971411459617]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0055750727012444032, 0.011150145402488805]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0062090701254489365, -0.012418140250897875, 0.012418140250897877]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0013798756492891865, -0.0027597512985783729, 0.0027597512985783725, -0.0027597512985783725]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.0480145855560793e-06]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.00042945484065087282, -0.00085890968130174542]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0017179160662921412, 0.0034358321325842827, -0.0034358321325842836]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0048709583190932899, 0.004870958319093289, -0.016873494580439748, 0.011931362440143407]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0021622716425088277, 0.0017654874031454359, 0.00088274370157271796, -0.0010811358212544136, 0.00036037860708480448]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-9.3043709731126588e-07]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.00012741845618704663, 0.0002548369123740932]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0036829141128066276, -0.007365828225613256, 0.0073658282256132577]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.0010683509908987468, 0.0021367019817974931]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0036542744050257086, -0.0036542744050257077, 0.012658777868606115, -0.0089511076724255768]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.0033345406330489678, 0.0057755937963437001, -0.0081679230775471706, 0.0057755937963437001, -0.003334540633048967]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0037260546927538564, -0.0074521093855077136, 0.0074521093855077153]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.0049336336094975806, -0.0040282949737048893, -0.0020141474868524446, 0.0049336336094975806, 0.0020141474868524446, -0.0040282949737048893, -0.0080565899474097837, 0.0049336336094975806]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [2.8892202883379866e-07]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.001994310924178721, -0.0039886218483574419]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0013278100328026213, 0.0026556200656052431, -0.0026556200656052435]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.0022815731855401998, -0.0045631463710803987]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0024948738650390919, -0.0043212482927234468, 0.0024948738650390923, -0.0043212482927234468, 0.0061111679419510812]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.00055585999591573553, 0.0011117199918314713, -0.0011117199918314715]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0014059925973626338, 0.001405992597362634, -0.0048705012273956277, 0.0034439644456688507]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.00020600714999200156, 0.00010300357499600073, -0.00010300357499600073, -0.0005046124008454033, 0.00020600714999200145, 0.00041201429998400301, -0.00025230620042270165]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [2.5483576869200223e-06]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0021268795242286574, 0.0042537590484573139]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00017381533403455426, -0.00034763066806910858, 0.00034763066806910869]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0044080396493950923, -0.0044080396493950914, 0.015269897269060802, -0.010797447906974837]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.0050534326235293523, -0.0041261104590603441, -0.002063055229530172, 0.0025267163117646753, -0.00084223877058822499]}
|
layers/Ni_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Ni
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Ni Ni, nr: [1], nl: [0], c: [0.00079164109473807203]}
|
| 25 |
+
- {type: Ni Ni, nr: [2], nl: [0], c: [0.00097191226147436821]}
|
| 26 |
+
- {type: Ni Ni, nr: [3], nl: [0], c: [0.00033669349509222324]}
|
| 27 |
+
- {type: Ni Ni, nr: [4], nl: [0], c: [-0.00099053647698590171]}
|
| 28 |
+
- {type: Ni Ni, nr: [5], nl: [0], c: [-0.0013719267728530904]}
|
| 29 |
+
- {type: Ni Ni, nr: [6], nl: [0], c: [-0.0015578633005782002]}
|
| 30 |
+
- {type: Ni Ni, nr: [7], nl: [0], c: [-0.00053800868931503482]}
|
| 31 |
+
- {type: Ni Ni, nr: [8], nl: [0], c: [-0.00064948616810647992]}
|
| 32 |
+
- {type: Ni Ni, nr: [9], nl: [0], c: [-0.0011436575613443896]}
|
| 33 |
+
- {type: Ni Ni, nr: [10], nl: [0], c: [-0.0014888832481241552]}
|
| 34 |
+
- {type: Ni Ni, nr: [11], nl: [0], c: [0.0011606745242049702]}
|
| 35 |
+
- {type: Ni Ni, nr: [12], nl: [0], c: [-0.0011232333246483316]}
|
| 36 |
+
- {type: Ni Ni Ni, nr: [1, 1], nl: [0, 0], c: [3.1686128185308283e-05]}
|
| 37 |
+
- {type: Ni Ni Ni, nr: [1, 1], nl: [1, 1], c: [0.025123792089167801]}
|
| 38 |
+
- {type: Ni Ni Ni, nr: [1, 1], nl: [2, 2], c: [0.014162085581629603]}
|
| 39 |
+
- {type: Ni Ni Ni, nr: [1, 1], nl: [3, 3], c: [-0.020666614173825537]}
|
| 40 |
+
- {type: Ni Ni Ni, nr: [1, 2], nl: [0, 0], c: [5.4350639379616634e-05]}
|
| 41 |
+
- {type: Ni Ni Ni, nr: [1, 2], nl: [1, 1], c: [-0.0011265947679763939]}
|
| 42 |
+
- {type: Ni Ni Ni, nr: [1, 2], nl: [2, 2], c: [-0.058657580899923178]}
|
| 43 |
+
- {type: Ni Ni Ni, nr: [1, 2], nl: [3, 3], c: [0.020541365302435617]}
|
| 44 |
+
- {type: Ni Ni Ni, nr: [1, 3], nl: [0, 0], c: [-0.00014357508901865622]}
|
| 45 |
+
- {type: Ni Ni Ni, nr: [1, 3], nl: [1, 1], c: [0.022584039106072377]}
|
| 46 |
+
- {type: Ni Ni Ni, nr: [1, 3], nl: [2, 2], c: [0.038659465356825913]}
|
| 47 |
+
- {type: Ni Ni Ni, nr: [1, 3], nl: [3, 3], c: [-0.01132521908710241]}
|
| 48 |
+
- {type: Ni Ni Ni, nr: [2, 2], nl: [0, 0], c: [8.0083551593258576e-05]}
|
| 49 |
+
- {type: Ni Ni Ni, nr: [2, 2], nl: [1, 1], c: [0.0010308388527703685]}
|
| 50 |
+
- {type: Ni Ni Ni, nr: [2, 2], nl: [2, 2], c: [0.020841414479515676]}
|
| 51 |
+
- {type: Ni Ni Ni, nr: [2, 2], nl: [3, 3], c: [-0.00093735048177865895]}
|
| 52 |
+
- {type: Ni Ni Ni, nr: [2, 3], nl: [0, 0], c: [-0.0001123922977943698]}
|
| 53 |
+
- {type: Ni Ni Ni, nr: [2, 3], nl: [1, 1], c: [-0.027662109680279139]}
|
| 54 |
+
- {type: Ni Ni Ni, nr: [2, 3], nl: [2, 2], c: [-0.0019466795939862812]}
|
| 55 |
+
- {type: Ni Ni Ni, nr: [2, 3], nl: [3, 3], c: [-0.0030968901587514236]}
|
| 56 |
+
- {type: Ni Ni Ni, nr: [3, 3], nl: [0, 0], c: [-0.00046555971411459617]}
|
| 57 |
+
- {type: Ni Ni Ni, nr: [3, 3], nl: [1, 1], c: [0.0096563091744455709]}
|
| 58 |
+
- {type: Ni Ni Ni, nr: [3, 3], nl: [2, 2], c: [0.013883902877566969]}
|
| 59 |
+
- {type: Ni Ni Ni, nr: [3, 3], nl: [3, 3], c: [-0.0036508078082129682]}
|
| 60 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-1.0480145855560793e-06]}
|
| 61 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.00074383760356370782]}
|
| 62 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.0038413771038682629]}
|
| 63 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.013339668740174207]}
|
| 64 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.0015075718748294286]}
|
| 65 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-9.3043709731126588e-07]}
|
| 66 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.00022069523993795373]}
|
| 67 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.0082352463115289484]}
|
| 68 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.0018504381965531848]}
|
| 69 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.01000764261473175]}
|
| 70 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.009132015618192383]}
|
| 71 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0083317115808797162]}
|
| 72 |
+
- {type: Ni Ni Ni Ni, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.0084257834489675394]}
|
| 73 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [2.8892202883379866e-07]}
|
| 74 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0034542478467671882]}
|
| 75 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0029690734945528869]}
|
| 76 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.0039518006785423995]}
|
| 77 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.006832493470060051]}
|
| 78 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.0012429407368403401]}
|
| 79 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.0038504693063039666]}
|
| 80 |
+
- {type: Ni Ni Ni Ni, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.00043089486894629304]}
|
| 81 |
+
- {type: Ni Ni Ni Ni, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [2.5483576869200223e-06]}
|
| 82 |
+
- {type: Ni Ni Ni Ni, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0036838633975419554]}
|
| 83 |
+
- {type: Ni Ni Ni Ni, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.00038866290243309615]}
|
| 84 |
+
- {type: Ni Ni Ni Ni, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.012071913751754277]}
|
| 85 |
+
- {type: Ni Ni Ni Ni, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0035233375607418575]}
|
layers/Pa_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
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|
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|
|
|
| 1 |
+
elements: [Pa]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-2.3710233617132043e-05]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [4.9849894360123819e-05]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.00063547611775361182]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.00038757477687980497]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [0.0004328851210635782]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [0.00028105657236914943]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.00050251920888663975]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-8.955741853497077e-05]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [1.4855127498045764e-05]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [9.9916154321363573e-05]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-1.4897610230434732e-05]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [3.7653001615373979e-05]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00013123659356358583]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0092113088429307717, 0.018422617685861536]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0055259205985352944, -0.01105184119707059, 0.011051841197070594]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00027283151914305343, -0.00054566303828610687, 0.00054566303828610687, -0.00054566303828610687]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-7.1640578022613157e-05]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.01919626076658754, -0.038392521533175072]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0062236698870499953, -0.012447339774099992, 0.012447339774099994]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0015762550518906729, -0.0031525101037813458, 0.0031525101037813454, -0.0031525101037813454]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0001540872121533081]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0025974474241395721, -0.0051948948482791434]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.00024730624198621859, -0.00049461248397243717, 0.00049461248397243728]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00042774737972763364, -0.00085549475945526727, 0.00085549475945526717, -0.00085549475945526717]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-2.7720878451500562e-05]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0008079882523778242, -0.0016159765047556482]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0012326858467906223, -0.0024653716935812446, 0.0024653716935812454]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00096687283431827974, 0.0019337456686365595, -0.001933745668636559, 0.001933745668636559]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00021409393335027803]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0002121033692197164, -0.0004242067384394327]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.00045804520401155491, 0.00091609040802310992, -0.00091609040802311014]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00061342562878400741, -0.0012268512575680148, 0.0012268512575680148, -0.0012268512575680148]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0011153878894005875]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.001616755079446301, -0.0032335101588926011]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [8.0271435019676956e-05, -0.00016054287003935394, 0.00016054287003935399]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00042284281598714584, -0.00084568563197429168, 0.00084568563197429147, -0.00084568563197429147]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00010472497647936333]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0041332062004221255, -0.0082664124008442492]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0053871458106280875, 0.010774291621256175, -0.010774291621256179]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0012993929917966887, 0.0012993929917966885, -0.0045012293615815891, 0.0031828498052503362]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.0093751040828210126, -0.0076547404294649212, -0.0038273702147324606, 0.0046875520414105046, -0.0015625173471368349]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-7.3188510794508054e-05]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.019920113324293172, 0.039840226648586337]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0071349012621846454, -0.014269802524369293, 0.014269802524369296]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [9.3346737764131915e-05, -0.0001866934755282638]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0035558221212143395, -0.0035558221212143386, 0.012317729153241152, -0.008709949813076049]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.016880984928238127, 0.029238723577512893, -0.041349799429796712, 0.029238723577512893, -0.016880984928238123]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.0029434954194584089, -0.0058869908389168188, 0.0058869908389168205]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.0038070701909041793, -0.0031084597942251267, -0.0015542298971125633, 0.0038070701909041793, 0.0015542298971125633, -0.0031084597942251267, -0.0062169195884502568, 0.0038070701909041793]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-4.6456427525983715e-05]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.00096947115946499195, 0.0019389423189299837]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0019172199830771069, 0.0038344399661542142, -0.003834439966154215]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.01109068757238184, -0.022181375144763676]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0053886299865181031, -0.0093333809198385513, 0.005388629986518104, -0.0093333809198385513, 0.013199393879629956]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.0081649599072776396, 0.016329919814555279, -0.016329919814555286]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.006732320932990748, 0.0067323209329907489, -0.023321443817598972, 0.016490751070485313]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [-5.4203321797857928e-05, -2.7101660898928947e-05, 2.7101660898928947e-05, 0.00013277048076862881, -5.4203321797857895e-05, -0.00010840664359571582, 6.6385240384314405e-05]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-2.515603243946365e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.0024283967730323445, 0.0048567935460646881]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.00093023456167693646, -0.0018604691233538731, 0.0018604691233538736]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0050463664988751288, -0.0050463664988751279, 0.017481126339330393, -0.012361022977319289]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.005936595461287864, 0.0048472098964925971, 0.0024236049482462985, -0.0029682977306439307, 0.00098943257688131024]}
|
layers/Pa_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Pa
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Pa Pa, nr: [1], nl: [0], c: [-2.3710233617132043e-05]}
|
| 25 |
+
- {type: Pa Pa, nr: [2], nl: [0], c: [4.9849894360123819e-05]}
|
| 26 |
+
- {type: Pa Pa, nr: [3], nl: [0], c: [0.00063547611775361182]}
|
| 27 |
+
- {type: Pa Pa, nr: [4], nl: [0], c: [0.00038757477687980497]}
|
| 28 |
+
- {type: Pa Pa, nr: [5], nl: [0], c: [0.0004328851210635782]}
|
| 29 |
+
- {type: Pa Pa, nr: [6], nl: [0], c: [0.00028105657236914943]}
|
| 30 |
+
- {type: Pa Pa, nr: [7], nl: [0], c: [0.00050251920888663975]}
|
| 31 |
+
- {type: Pa Pa, nr: [8], nl: [0], c: [-8.955741853497077e-05]}
|
| 32 |
+
- {type: Pa Pa, nr: [9], nl: [0], c: [1.4855127498045764e-05]}
|
| 33 |
+
- {type: Pa Pa, nr: [10], nl: [0], c: [9.9916154321363573e-05]}
|
| 34 |
+
- {type: Pa Pa, nr: [11], nl: [0], c: [-1.4897610230434732e-05]}
|
| 35 |
+
- {type: Pa Pa, nr: [12], nl: [0], c: [3.7653001615373979e-05]}
|
| 36 |
+
- {type: Pa Pa Pa, nr: [1, 1], nl: [0, 0], c: [-0.00013123659356358583]}
|
| 37 |
+
- {type: Pa Pa Pa, nr: [1, 1], nl: [1, 1], c: [0.015954454920164583]}
|
| 38 |
+
- {type: Pa Pa Pa, nr: [1, 1], nl: [2, 2], c: [0.012356334096591244]}
|
| 39 |
+
- {type: Pa Pa Pa, nr: [1, 1], nl: [3, 3], c: [-0.00072184434947247756]}
|
| 40 |
+
- {type: Pa Pa Pa, nr: [1, 2], nl: [0, 0], c: [-7.1640578022613157e-05]}
|
| 41 |
+
- {type: Pa Pa Pa, nr: [1, 2], nl: [1, 1], c: [-0.033248898963070705]}
|
| 42 |
+
- {type: Pa Pa Pa, nr: [1, 2], nl: [2, 2], c: [0.013916548936962227]}
|
| 43 |
+
- {type: Pa Pa Pa, nr: [1, 2], nl: [3, 3], c: [-0.0041703788701119319]}
|
| 44 |
+
- {type: Pa Pa Pa, nr: [1, 3], nl: [0, 0], c: [0.0001540872121533081]}
|
| 45 |
+
- {type: Pa Pa Pa, nr: [1, 3], nl: [1, 1], c: [-0.004498910908598646]}
|
| 46 |
+
- {type: Pa Pa Pa, nr: [1, 3], nl: [2, 2], c: [0.00055299356834119734]}
|
| 47 |
+
- {type: Pa Pa Pa, nr: [1, 3], nl: [3, 3], c: [-0.00113171319071883]}
|
| 48 |
+
- {type: Pa Pa Pa, nr: [2, 2], nl: [0, 0], c: [-2.7720878451500562e-05]}
|
| 49 |
+
- {type: Pa Pa Pa, nr: [2, 2], nl: [1, 1], c: [-0.0013994767050371764]}
|
| 50 |
+
- {type: Pa Pa Pa, nr: [2, 2], nl: [2, 2], c: [0.0027563693483257223]}
|
| 51 |
+
- {type: Pa Pa Pa, nr: [2, 2], nl: [3, 3], c: [0.002558105069030325]}
|
| 52 |
+
- {type: Pa Pa Pa, nr: [2, 3], nl: [0, 0], c: [0.00021409393335027803]}
|
| 53 |
+
- {type: Pa Pa Pa, nr: [2, 3], nl: [1, 1], c: [-0.00036737381194508955]}
|
| 54 |
+
- {type: Pa Pa Pa, nr: [2, 3], nl: [2, 2], c: [-0.0010242202129375961]}
|
| 55 |
+
- {type: Pa Pa Pa, nr: [2, 3], nl: [3, 3], c: [-0.0016229716615959084]}
|
| 56 |
+
- {type: Pa Pa Pa, nr: [3, 3], nl: [0, 0], c: [0.0011153878894005875]}
|
| 57 |
+
- {type: Pa Pa Pa, nr: [3, 3], nl: [1, 1], c: [-0.00280030194099605]}
|
| 58 |
+
- {type: Pa Pa Pa, nr: [3, 3], nl: [2, 2], c: [0.00017949238535545486]}
|
| 59 |
+
- {type: Pa Pa Pa, nr: [3, 3], nl: [3, 3], c: [-0.0011187369347722344]}
|
| 60 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-0.00010472497647936333]}
|
| 61 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0071589231372898342]}
|
| 62 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.012046024237267612]}
|
| 63 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.0035585342633558583]}
|
| 64 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [0.0065364790255772881]}
|
| 65 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-7.3188510794508054e-05]}
|
| 66 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.034502648370205544]}
|
| 67 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.015954124234993917]}
|
| 68 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [-0.00016168129252828491]}
|
| 69 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.0097380199313248129]}
|
| 70 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.046230481190503755]}
|
| 71 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.0065818558493682599]}
|
| 72 |
+
- {type: Pa Pa Pa Pa, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.0065018101347912539]}
|
| 73 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-4.6456427525983715e-05]}
|
| 74 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0016791733046660753]}
|
| 75 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0042870342099814076]}
|
| 76 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.019209634366238078]}
|
| 77 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.014757370988323623]}
|
| 78 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.018257405386233182]}
|
| 79 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.0184372201968163]}
|
| 80 |
+
- {type: Pa Pa Pa Pa, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.00011337438163407706]}
|
| 81 |
+
- {type: Pa Pa Pa Pa, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [-2.515603243946365e-05]}
|
| 82 |
+
- {type: Pa Pa Pa Pa, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0042061065918283279]}
|
| 83 |
+
- {type: Pa Pa Pa Pa, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0020800677149293506]}
|
| 84 |
+
- {type: Pa Pa Pa Pa, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.013820043824361382]}
|
| 85 |
+
- {type: Pa Pa Pa Pa, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.0041390934301359789]}
|
layers/Ti_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Ti]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.00080658452085228085]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.00064862974919447985]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.012770428283326021]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.0022027313787561864]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.0036210416109008587]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0063378042962127634]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [-0.0046091690927164636]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.0026954362216239196]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.0029021677553604276]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.0010820119036253372]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.00084318816526617111]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.0016682013484154402]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00027203463495609063]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.08440532805074985, 0.16881065610149967]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.021459013108283326, -0.042918026216566658, 0.042918026216566672]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0060856417631951478, -0.012171283526390296, 0.012171283526390294, -0.012171283526390294]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00019997837188829795]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.13913106148527163, -0.27826212297054326]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.036410863633938501, 0.072821727267877001, -0.072821727267877029]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.011810891452077716, 0.023621782904155432, -0.023621782904155429, 0.023621782904155429]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0011413276426404167]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.080067108332696257, 0.16013421666539249]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.030495052834414317, -0.060990105668828641, 0.060990105668828655]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0034929389523780247, 0.0069858779047560493, -0.0069858779047560484, 0.0069858779047560484]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00017032621754501138]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.082621137869136441, 0.16524227573827285]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.04803950065021266, -0.096079001300425335, 0.096079001300425348]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0047580780306562239, -0.0095161560613124477, 0.009516156061312446, -0.009516156061312446]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00098229513584258761]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.066295998964570502, -0.13259199792914098]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.023389939270565104, 0.046779878541130214, -0.046779878541130221]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0026167692597653188, 0.0052335385195306375, -0.0052335385195306366, 0.0052335385195306366]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.010097327960873034]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.023955905495822123, 0.047911810991644238]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0076746345014088013, -0.015349269002817604, 0.015349269002817608]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0083650590427720144, 0.016730118085544029, -0.016730118085544029, 0.016730118085544029]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-7.0616149367653923e-05]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.020490913336068377, -0.040981826672136748]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0089411355669828906, 0.017882271133965785, -0.017882271133965788]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0256973211362235, 0.025697321136223496, -0.089018131652705404, 0.062945324540184852]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.009062082759941156, -0.007399159589576044, -0.003699579794788022, 0.0045310413799705771, -0.0015103471266568588]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.4161629906745947e-05]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.046143411456754942, 0.092286822913509869]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.011244485650332078, -0.022488971300664157, 0.022488971300664164]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.012566803803671934, 0.025133607607343861]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.022005808620732415, -0.022005808620732412, 0.076230357185491496, -0.053903002498133699]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.049632337845902728, 0.085965730847527178, -0.12157390246388806, 0.085965730847527178, -0.049632337845902721]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.010252353615346555, -0.020504707230693114, 0.020504707230693118]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.017828896325458306, -0.014557232891451603, -0.0072786164457258017, 0.017828896325458306, 0.0072786164457258017, -0.014557232891451603, -0.029114465782903224, 0.017828896325458306]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [2.7401421264933185e-05]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.033081486774993799, -0.066162973549987583]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0059525040332403297, 0.011905008066480661, -0.011905008066480665]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.035866909820044555, -0.071733819640089097]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.032343045381397116, -0.05601979787208574, 0.032343045381397123, -0.05601979787208574, 0.079223957912103113]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.0052592047242067518, 0.010518409448413505, -0.010518409448413507]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.041236515722809432, 0.041236515722809439, -0.1428474807180376, 0.10100842229113896]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0090787398783125049, 0.0045393699391562499, -0.0045393699391562499, -0.022238280209323072, 0.0090787398783124997, 0.018157479756625003, -0.011119140104661536]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [6.9025396075933889e-05]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.01722019651707352, 0.034440393034147032]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0078721384260498229, 0.015744276852099646, -0.015744276852099649]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.011774622466616065, -0.011774622466616064, 0.04078848870424201, -0.028841816957120424]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.014329639907832576, -0.011700101990670791, -0.0058500509953353956, 0.0071648199539162856, -0.0023882733179720951]}
|
layers/Ti_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Ti
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Ti Ti, nr: [1], nl: [0], c: [0.00080658452085228085]}
|
| 25 |
+
- {type: Ti Ti, nr: [2], nl: [0], c: [0.00064862974919447985]}
|
| 26 |
+
- {type: Ti Ti, nr: [3], nl: [0], c: [0.012770428283326021]}
|
| 27 |
+
- {type: Ti Ti, nr: [4], nl: [0], c: [-0.0022027313787561864]}
|
| 28 |
+
- {type: Ti Ti, nr: [5], nl: [0], c: [-0.0036210416109008587]}
|
| 29 |
+
- {type: Ti Ti, nr: [6], nl: [0], c: [-0.0063378042962127634]}
|
| 30 |
+
- {type: Ti Ti, nr: [7], nl: [0], c: [-0.0046091690927164636]}
|
| 31 |
+
- {type: Ti Ti, nr: [8], nl: [0], c: [-0.0026954362216239196]}
|
| 32 |
+
- {type: Ti Ti, nr: [9], nl: [0], c: [0.0029021677553604276]}
|
| 33 |
+
- {type: Ti Ti, nr: [10], nl: [0], c: [-0.0010820119036253372]}
|
| 34 |
+
- {type: Ti Ti, nr: [11], nl: [0], c: [0.00084318816526617111]}
|
| 35 |
+
- {type: Ti Ti, nr: [12], nl: [0], c: [-0.0016682013484154402]}
|
| 36 |
+
- {type: Ti Ti Ti, nr: [1, 1], nl: [0, 0], c: [0.00027203463495609063]}
|
| 37 |
+
- {type: Ti Ti Ti, nr: [1, 1], nl: [1, 1], c: [0.14619431661341731]}
|
| 38 |
+
- {type: Ti Ti Ti, nr: [1, 1], nl: [2, 2], c: [0.047983812040180575]}
|
| 39 |
+
- {type: Ti Ti Ti, nr: [1, 1], nl: [3, 3], c: [-0.016101094673642988]}
|
| 40 |
+
- {type: Ti Ti Ti, nr: [1, 2], nl: [0, 0], c: [0.00019997837188829795]}
|
| 41 |
+
- {type: Ti Ti Ti, nr: [1, 2], nl: [1, 1], c: [-0.24098206740347988]}
|
| 42 |
+
- {type: Ti Ti Ti, nr: [1, 2], nl: [2, 2], c: [-0.081417166204961505]}
|
| 43 |
+
- {type: Ti Ti Ti, nr: [1, 2], nl: [3, 3], c: [0.03124868154417618]}
|
| 44 |
+
- {type: Ti Ti Ti, nr: [1, 3], nl: [0, 0], c: [0.0011413276426404167]}
|
| 45 |
+
- {type: Ti Ti Ti, nr: [1, 3], nl: [1, 1], c: [0.13868029964735135]}
|
| 46 |
+
- {type: Ti Ti Ti, nr: [1, 3], nl: [2, 2], c: [0.068189011115198053]}
|
| 47 |
+
- {type: Ti Ti Ti, nr: [1, 3], nl: [3, 3], c: [0.0092414478127227362]}
|
| 48 |
+
- {type: Ti Ti Ti, nr: [2, 2], nl: [0, 0], c: [0.00017032621754501138]}
|
| 49 |
+
- {type: Ti Ti Ti, nr: [2, 2], nl: [1, 1], c: [0.14310400856849734]}
|
| 50 |
+
- {type: Ti Ti Ti, nr: [2, 2], nl: [2, 2], c: [0.10741958905902085]}
|
| 51 |
+
- {type: Ti Ti Ti, nr: [2, 2], nl: [3, 3], c: [-0.012588691187756329]}
|
| 52 |
+
- {type: Ti Ti Ti, nr: [2, 3], nl: [0, 0], c: [0.00098229513584258761]}
|
| 53 |
+
- {type: Ti Ti Ti, nr: [2, 3], nl: [1, 1], c: [-0.11482803854516979]}
|
| 54 |
+
- {type: Ti Ti Ti, nr: [2, 3], nl: [2, 2], c: [-0.052301494198575417]}
|
| 55 |
+
- {type: Ti Ti Ti, nr: [2, 3], nl: [3, 3], c: [0.0069233206997776102]}
|
| 56 |
+
- {type: Ti Ti Ti, nr: [3, 3], nl: [0, 0], c: [0.010097327960873034]}
|
| 57 |
+
- {type: Ti Ti Ti, nr: [3, 3], nl: [1, 1], c: [0.041492845460082417]}
|
| 58 |
+
- {type: Ti Ti Ti, nr: [3, 3], nl: [2, 2], c: [0.017161004447615286]}
|
| 59 |
+
- {type: Ti Ti Ti, nr: [3, 3], nl: [3, 3], c: [0.022131865929546767]}
|
| 60 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-7.0616149367653923e-05]}
|
| 61 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.035491302991561113]}
|
| 62 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.019992986923814869]}
|
| 63 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.070375012268819481]}
|
| 64 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [0.0063182353353219613]}
|
| 65 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-1.4161629906745947e-05]}
|
| 66 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.079922733077655392]}
|
| 67 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.025143434286163457]}
|
| 68 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.021766342676709613]}
|
| 69 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.060265388888583946]}
|
| 70 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.13592375509959148]}
|
| 71 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.022924959613280629]}
|
| 72 |
+
- {type: Ti Ti Ti Ti, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.030448637143061539]}
|
| 73 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [2.7401421264933185e-05]}
|
| 74 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.057298815884207141]}
|
| 75 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.013310203654667046]}
|
| 76 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.062123310118808277]}
|
| 77 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.088575077669022409]}
|
| 78 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.011759939270914331]}
|
| 79 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.11293084927149592]}
|
| 80 |
+
- {type: Ti Ti Ti Ti, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.018989546868712265]}
|
| 81 |
+
- {type: Ti Ti Ti Ti, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [6.9025396075933889e-05]}
|
| 82 |
+
- {type: Ti Ti Ti Ti, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.029826255283891961]}
|
| 83 |
+
- {type: Ti Ti Ti Ti, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.017602636648935605]}
|
| 84 |
+
- {type: Ti Ti Ti Ti, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.032246131655363691]}
|
| 85 |
+
- {type: Ti Ti Ti Ti, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0099908640879257885]}
|
layers/U_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [U]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.00012067846698492549]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.00067922693461143371]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.024141306446629741]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.0071527418932761074]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.0025315063946736863]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [0.0011647575353960072]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.0035473118733970535]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.010513093637312997]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.0074215490164403798]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [-0.0043736437786371903]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [0.0021526618479357331]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [-0.0011825826407177412]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0011654927813123032]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.10841219720056093, 0.21682439440112183]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.010559551742178182, -0.021119103484356368, 0.021119103484356371]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0095931072111673649, -0.01918621442233473, 0.019186214422334726, -0.019186214422334726]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0010208516948622586]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.35259267720475879, -0.70518535440951746]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0065720829955502992, 0.0131441659911006, -0.013144165991100604]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0032297089965927653, 0.0064594179931855306, -0.0064594179931855298, 0.0064594179931855298]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0045798918165355397]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.064665107949475054, 0.12933021589895008]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.029780754616450293, -0.059561509232900593, 0.059561509232900607]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0093776792512060472, -0.018755358502412094, 0.018755358502412091, -0.018755358502412091]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00051442033332047292]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.082449199867121278, 0.16489839973424253]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.019540566023284061, -0.039081132046568122, 0.039081132046568136]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0051858869592412444, -0.010371773918482489, 0.010371773918482487, -0.010371773918482487]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0037835794583229582]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.099176468115017694, -0.19835293623003533]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-2.4400517160171591e-06, 4.8801034320343182e-06, -4.8801034320343199e-06]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.011246249438821207, -0.022492498877642413, 0.02249249887764241, -0.02249249887764241]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.012503017688091322]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0039331373975462379, 0.007866274795092474]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0052832697927698664, -0.010566539585539735, 0.010566539585539736]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00025663031186664458, 0.00051326062373328917, -0.00051326062373328917, 0.00051326062373328917]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00012277658939653739]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.022077312562580935, -0.044154625125161863]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0013962472039975101, -0.0027924944079950205, 0.0027924944079950214]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.045327715089797334, 0.045327715089797327, -0.15701981105307092, 0.11102977317625687]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.014656164562316347, 0.011966708254645398, 0.005983354127322699, -0.0073280822811581719, 0.0024426940937193903]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00040374668025168513]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.090447174920038606, 0.18089434984007718]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0011895934079204785, -0.0023791868158409574, 0.0023791868158409579]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.03055491897596159, 0.061109837951923165]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.038015848389403528, -0.038015848389403521, 0.13169076180656478, -0.093119430693044375]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.087195318027899496, 0.1510267210064484, -0.21358403712805693, 0.1510267210064484, -0.087195318027899482]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [-0.0022046593265905279, 0.0044093186531810567, -0.0044093186531810576]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.030788083949826184, -0.025138365278348871, -0.012569182639174436, 0.030788083949826184, 0.012569182639174436, -0.025138365278348871, -0.050276730556697777, 0.030788083949826184]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00039561251043734055]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.053481055141150147, -0.10696211028230028]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.01747580377482905, -0.034951607549658106, 0.034951607549658113]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.024431259597012766, -0.048862519194025525]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.04707789883428834, -0.081541312694575055, 0.047077898834288347, -0.081541312694575055, 0.11531683030637348]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [0.0073221637333333884, -0.014644327466666779, 0.014644327466666784]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.030450949751304895, 0.030450949751304902, -0.10548518421597392, 0.074589289073827322]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0014999985038795214, 0.00074999925193976029, -0.00074999925193976029, -0.003674230949443, 0.0014999985038795206, 0.002999997007759042, -0.0018371154747215]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00022852537739857147]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.050694466158494197, 0.10138893231698838]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.02240786966286577, 0.044815739325731539, -0.044815739325731553]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.0804029476374538, -0.080402947637453787, 0.27852398077274004, -0.19694619552747608]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.0077259925723912742, 0.0063082465196304819, 0.0031541232598152409, -0.0038629962861956358, 0.0012876654287318785]}
|
layers/U_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: U
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: U U, nr: [1], nl: [0], c: [0.00012067846698492549]}
|
| 25 |
+
- {type: U U, nr: [2], nl: [0], c: [0.00067922693461143371]}
|
| 26 |
+
- {type: U U, nr: [3], nl: [0], c: [0.024141306446629741]}
|
| 27 |
+
- {type: U U, nr: [4], nl: [0], c: [0.0071527418932761074]}
|
| 28 |
+
- {type: U U, nr: [5], nl: [0], c: [-0.0025315063946736863]}
|
| 29 |
+
- {type: U U, nr: [6], nl: [0], c: [0.0011647575353960072]}
|
| 30 |
+
- {type: U U, nr: [7], nl: [0], c: [0.0035473118733970535]}
|
| 31 |
+
- {type: U U, nr: [8], nl: [0], c: [-0.010513093637312997]}
|
| 32 |
+
- {type: U U, nr: [9], nl: [0], c: [0.0074215490164403798]}
|
| 33 |
+
- {type: U U, nr: [10], nl: [0], c: [-0.0043736437786371903]}
|
| 34 |
+
- {type: U U, nr: [11], nl: [0], c: [0.0021526618479357331]}
|
| 35 |
+
- {type: U U, nr: [12], nl: [0], c: [-0.0011825826407177412]}
|
| 36 |
+
- {type: U U U, nr: [1, 1], nl: [0, 0], c: [-0.0011654927813123032]}
|
| 37 |
+
- {type: U U U, nr: [1, 1], nl: [1, 1], c: [0.18777543371154795]}
|
| 38 |
+
- {type: U U U, nr: [1, 1], nl: [2, 2], c: [0.02361187550743675]}
|
| 39 |
+
- {type: U U U, nr: [1, 1], nl: [3, 3], c: [-0.02538097598112923]}
|
| 40 |
+
- {type: U U U, nr: [1, 2], nl: [0, 0], c: [-0.0010208516948622586]}
|
| 41 |
+
- {type: U U U, nr: [1, 2], nl: [1, 1], c: [-0.610708431295375]}
|
| 42 |
+
- {type: U U U, nr: [1, 2], nl: [2, 2], c: [-0.014695624331820917]}
|
| 43 |
+
- {type: U U U, nr: [1, 2], nl: [3, 3], c: [0.0085450068120924115]}
|
| 44 |
+
- {type: U U U, nr: [1, 3], nl: [0, 0], c: [0.0045798918165355397]}
|
| 45 |
+
- {type: U U U, nr: [1, 3], nl: [1, 1], c: [0.11200325244541691]}
|
| 46 |
+
- {type: U U U, nr: [1, 3], nl: [2, 2], c: [0.066591791743623535]}
|
| 47 |
+
- {type: U U U, nr: [1, 3], nl: [3, 3], c: [-0.024811007173621606]}
|
| 48 |
+
- {type: U U U, nr: [2, 2], nl: [0, 0], c: [-0.00051442033332047292]}
|
| 49 |
+
- {type: U U U, nr: [2, 2], nl: [1, 1], c: [0.14280620321325518]}
|
| 50 |
+
- {type: U U U, nr: [2, 2], nl: [2, 2], c: [0.043694033946885896]}
|
| 51 |
+
- {type: U U U, nr: [2, 2], nl: [3, 3], c: [-0.013720567221445285]}
|
| 52 |
+
- {type: U U U, nr: [2, 3], nl: [0, 0], c: [0.0037835794583229582]}
|
| 53 |
+
- {type: U U U, nr: [2, 3], nl: [1, 1], c: [-0.17177868169044541]}
|
| 54 |
+
- {type: U U U, nr: [2, 3], nl: [2, 2], c: [-5.4561215056293799e-06]}
|
| 55 |
+
- {type: U U U, nr: [2, 3], nl: [3, 3], c: [-0.02975477919732062]}
|
| 56 |
+
- {type: U U U, nr: [3, 3], nl: [0, 0], c: [0.012503017688091322]}
|
| 57 |
+
- {type: U U U, nr: [3, 3], nl: [1, 1], c: [0.0068123938056993145]}
|
| 58 |
+
- {type: U U U, nr: [3, 3], nl: [2, 2], c: [0.011813750400104649]}
|
| 59 |
+
- {type: U U U, nr: [3, 3], nl: [3, 3], c: [0.00067897998408008968]}
|
| 60 |
+
- {type: U U U U, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-0.00012277658939653739]}
|
| 61 |
+
- {type: U U U U, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.038239027052968833]}
|
| 62 |
+
- {type: U U U U, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [0.0031221036615324488]}
|
| 63 |
+
- {type: U U U U, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.12413506017424651]}
|
| 64 |
+
- {type: U U U U, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.010218522526329474]}
|
| 65 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-0.00040374668025168513]}
|
| 66 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.15665910236257638]}
|
| 67 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.0026600117256958267]}
|
| 68 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.052922672087515887]}
|
| 69 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.10411068852786375]}
|
| 70 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.23879421296358719]}
|
| 71 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [-0.0049297681214853306]}
|
| 72 |
+
- {type: U U U U, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.052580663402016628]}
|
| 73 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-0.00039561251043734055]}
|
| 74 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.092631904746864779]}
|
| 75 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.039077085201965185]}
|
| 76 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.042316182914930847]}
|
| 77 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.12892813575742945]}
|
| 78 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [0.0163728558501171]}
|
| 79 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.083393360381230131]}
|
| 80 |
+
- {type: U U U U, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0031374719701422835]}
|
| 81 |
+
- {type: U U U U, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [-0.00022852537739857147]}
|
| 82 |
+
- {type: U U U U, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.087805391049093004]}
|
| 83 |
+
- {type: U U U U, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.050105519797123153]}
|
| 84 |
+
- {type: U U U U, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.22019254055470072]}
|
| 85 |
+
- {type: U U U U, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.0053866909588491264]}
|
layers/V_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
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|
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|
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|
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|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [V]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [0.0010229219655278781]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.0012205681224050631]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.0008262648312357372]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [-0.0014615278157130652]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.00063520490948090194]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [-0.0020418466246318553]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [-3.2605938820704727e-05]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [0.00048138845639940939]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [0.00015315932078413454]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.00019521370696378763]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.00028665290380480875]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [2.3246626690949149e-05]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [5.2316261565444975e-05]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0094090414269270735, 0.018818082853854144]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.019135395941243485, -0.038270791882486978, 0.038270791882486985]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0031719724971807756, -0.0063439449943615512, 0.0063439449943615504, -0.0063439449943615504]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.0001013504345695552]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.036433618060050799, -0.072867236120101583]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.02089264229989584, 0.041785284599791687, -0.041785284599791694]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0050141524977259742, 0.010028304995451948, -0.010028304995451948, 0.010028304995451948]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0002027986387185613]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.019119873650312008, 0.038239747300624009]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0038457966207520906, -0.0076915932415041821, 0.0076915932415041839]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.00096655277927494489, -0.0019331055585498898, 0.0019331055585498893, -0.0019331055585498893]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00014905897214901136]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.005112312078607701, -0.0102246241572154]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.003595478648010617, 0.0071909572960212349, -0.0071909572960212366]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0014244251257537412, -0.0028488502515074824, 0.0028488502515074824, -0.0028488502515074824]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-9.4201166006292807e-05]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.0053766401815474561, -0.010753280363094911]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.0035055595653240156, 0.007011119130648032, -0.0070111191306480337]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0022172557719368565, 0.0044345115438737129, -0.004434511543873712, 0.004434511543873712]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00090873557529073566]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.0078994047765301254, 0.015798809553060247]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.00044259114828879925, -0.00088518229657759862, 0.00088518229657759883]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.00016563002818599967, 0.00033126005637199935, -0.0003312600563719993, 0.0003312600563719993]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.9459095116989742e-05]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.00086985935406211606, -0.0017397187081242317]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0036481437965420042, 0.0072962875930840092, -0.0072962875930840118]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0067425902720420145, 0.0067425902720420127, -0.023357017851592856, 0.016515905711156558]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.006260306937497578, 0.005111519210024896, 0.002555759605012448, -0.0031301534687487882, 0.0010433844895829294]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.0792356045626036e-05]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.005148875851171345, 0.010297751702342688]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0068277358450841681, -0.013655471690168338, 0.013655471690168342]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-4.4243177379043972e-05, 8.8486354758087916e-05]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.007262785364887836, -0.0072627853648878351, 0.025159026512906801, -0.01779011825532854]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.008951358984491847, 0.01550420855792803, -0.021926262016482824, 0.01550420855792803, -0.008951358984491847]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.00017807730724163354, -0.00035615461448326713, 0.00035615461448326719]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [-0.0011578241207474821, 0.00094535943590596952, 0.00047267971795298476, -0.0011578241207474821, -0.00047267971795298476, 0.00094535943590596952, 0.0018907188718119401, -0.0011578241207474821]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-1.3330847045530414e-06]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.002156608775195737, 0.0043132175503914731]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0011613158708735172, 0.0023226317417470348, -0.0023226317417470352]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [-0.00044915313231380118, 0.00089830626462760214]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.0081505858151944815, -0.014117228743367041, 0.0081505858151944815, -0.014117228743367041, 0.019964776351992956]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.0030110955949383118, 0.0060221911898766245, -0.0060221911898766262]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.0016445283558125141, 0.0016445283558125144, -0.0056968133335099673, 0.0040282553392788382]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.0021666028828010303, 0.0010833014414005145, -0.0010833014414005145, -0.0053070715381055861, 0.002166602882801029, 0.0043332057656020589, -0.0026535357690527931]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [8.7970311497755578e-06]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.0012524907376424235, -0.0025049814752848465]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.0029345989920758937, -0.0058691979841517883, 0.0058691979841517901]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.0025840160755889242, 0.0025840160755889238, -0.008951294260989515, 0.0063295208723419131]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.011784566277057068, 0.0096220580729332768, 0.0048110290364666384, -0.0058922831385285323, 0.0019640943795095106]}
|
layers/V_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: V
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: V V, nr: [1], nl: [0], c: [0.0010229219655278781]}
|
| 25 |
+
- {type: V V, nr: [2], nl: [0], c: [0.0012205681224050631]}
|
| 26 |
+
- {type: V V, nr: [3], nl: [0], c: [0.0008262648312357372]}
|
| 27 |
+
- {type: V V, nr: [4], nl: [0], c: [-0.0014615278157130652]}
|
| 28 |
+
- {type: V V, nr: [5], nl: [0], c: [-0.00063520490948090194]}
|
| 29 |
+
- {type: V V, nr: [6], nl: [0], c: [-0.0020418466246318553]}
|
| 30 |
+
- {type: V V, nr: [7], nl: [0], c: [-3.2605938820704727e-05]}
|
| 31 |
+
- {type: V V, nr: [8], nl: [0], c: [0.00048138845639940939]}
|
| 32 |
+
- {type: V V, nr: [9], nl: [0], c: [0.00015315932078413454]}
|
| 33 |
+
- {type: V V, nr: [10], nl: [0], c: [0.00019521370696378763]}
|
| 34 |
+
- {type: V V, nr: [11], nl: [0], c: [-0.00028665290380480875]}
|
| 35 |
+
- {type: V V, nr: [12], nl: [0], c: [2.3246626690949149e-05]}
|
| 36 |
+
- {type: V V V, nr: [1, 1], nl: [0, 0], c: [5.2316261565444975e-05]}
|
| 37 |
+
- {type: V V V, nr: [1, 1], nl: [1, 1], c: [0.01629693780195806]}
|
| 38 |
+
- {type: V V V, nr: [1, 1], nl: [2, 2], c: [0.042788046100994008]}
|
| 39 |
+
- {type: V V V, nr: [1, 1], nl: [3, 3], c: [-0.0083922503930768597]}
|
| 40 |
+
- {type: V V V, nr: [1, 2], nl: [0, 0], c: [0.0001013504345695552]}
|
| 41 |
+
- {type: V V V, nr: [1, 2], nl: [1, 1], c: [-0.063104877583567018]}
|
| 42 |
+
- {type: V V V, nr: [1, 2], nl: [2, 2], c: [-0.046717368412154646]}
|
| 43 |
+
- {type: V V V, nr: [1, 2], nl: [3, 3], c: [0.013266200544736288]}
|
| 44 |
+
- {type: V V V, nr: [1, 3], nl: [0, 0], c: [-0.0002027986387185613]}
|
| 45 |
+
- {type: V V V, nr: [1, 3], nl: [1, 1], c: [0.033116592596637816]}
|
| 46 |
+
- {type: V V V, nr: [1, 3], nl: [2, 2], c: [0.0085994626716406532]}
|
| 47 |
+
- {type: V V V, nr: [1, 3], nl: [3, 3], c: [-0.002557258282979809]}
|
| 48 |
+
- {type: V V V, nr: [2, 2], nl: [0, 0], c: [0.00014905897214901136]}
|
| 49 |
+
- {type: V V V, nr: [2, 2], nl: [1, 1], c: [-0.0088547842642965943]}
|
| 50 |
+
- {type: V V V, nr: [2, 2], nl: [2, 2], c: [-0.0080397346686007787]}
|
| 51 |
+
- {type: V V V, nr: [2, 2], nl: [3, 3], c: [-0.0037686746439763051]}
|
| 52 |
+
- {type: V V V, nr: [2, 3], nl: [0, 0], c: [-9.4201166006292807e-05]}
|
| 53 |
+
- {type: V V V, nr: [2, 3], nl: [1, 1], c: [-0.0093126139684565467]}
|
| 54 |
+
- {type: V V V, nr: [2, 3], nl: [2, 2], c: [-0.0078386694872391131]}
|
| 55 |
+
- {type: V V V, nr: [2, 3], nl: [3, 3], c: [0.0058663073655674681]}
|
| 56 |
+
- {type: V V V, nr: [3, 3], nl: [0, 0], c: [-0.00090873557529073566]}
|
| 57 |
+
- {type: V V V, nr: [3, 3], nl: [1, 1], c: [0.01368217042250245]}
|
| 58 |
+
- {type: V V V, nr: [3, 3], nl: [2, 2], c: [0.00098966389381344492]}
|
| 59 |
+
- {type: V V V, nr: [3, 3], nl: [3, 3], c: [0.00043821586422477371]}
|
| 60 |
+
- {type: V V V V, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-1.9459095116989742e-05]}
|
| 61 |
+
- {type: V V V V, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.0015066405966746301]}
|
| 62 |
+
- {type: V V V V, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.0081574975207620842]}
|
| 63 |
+
- {type: V V V V, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.018465343940061527]}
|
| 64 |
+
- {type: V V V V, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [-0.0043647904736984827]}
|
| 65 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [-1.0792356045626036e-05]}
|
| 66 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.0089181145760932196]}
|
| 67 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.015267281482020174]}
|
| 68 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [7.6631431108786194e-05]}
|
| 69 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.019889956873337281]}
|
| 70 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.024514306180663612]}
|
| 71 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.00039819296424240815]}
|
| 72 |
+
- {type: V V V V, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [0.0019773611268233179]}
|
| 73 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [-1.3330847045530414e-06]}
|
| 74 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.0037353559706879039]}
|
| 75 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0025967812306225526]}
|
| 76 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [0.00077795604554621014]}
|
| 77 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.022321298539318253]}
|
| 78 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.0067330144370322375]}
|
| 79 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.0045037263846769817]}
|
| 80 |
+
- {type: V V V V, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0045317750635327841]}
|
| 81 |
+
- {type: V V V V, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [8.7970311497755578e-06]}
|
| 82 |
+
- {type: V V V V, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.0021693775936060984]}
|
| 83 |
+
- {type: V V V V, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [0.0065619628329840656]}
|
| 84 |
+
- {type: V V V V, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.0070766194677801403]}
|
| 85 |
+
- {type: V V V V, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.0082163962783792788]}
|
layers/Zr_correction.yace
ADDED
|
@@ -0,0 +1,71 @@
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
elements: [Zr]
|
| 2 |
+
E0: [0]
|
| 3 |
+
deltaSplineBins: 0.001
|
| 4 |
+
embeddings:
|
| 5 |
+
0: {ndensity: 1, FS_parameters: [1, 1], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
|
| 6 |
+
bonds:
|
| 7 |
+
[0, 0]: {nradmax: 3, lmax: 3, nradbasemax: 12, radbasename: SBessel, radparameters: [5.25], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]], prehc: 0, lambdahc: 0, rcut: 6.5, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: distance}
|
| 8 |
+
functions:
|
| 9 |
+
0:
|
| 10 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [-0.00095213570123536958]}
|
| 11 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [0.00086432161194769578]}
|
| 12 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [0.021517533757337615]}
|
| 13 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [0.049658914034147433]}
|
| 14 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [-0.0029678627574820284]}
|
| 15 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [0.00014248027001671337]}
|
| 16 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [0.011290409057733396]}
|
| 17 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [-0.0066455209397511409]}
|
| 18 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [9], ls: [0], ms_combs: [0], ctildes: [-0.0044009410543602526]}
|
| 19 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [10], ls: [0], ms_combs: [0], ctildes: [0.005647535400308208]}
|
| 20 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [11], ls: [0], ms_combs: [0], ctildes: [-0.0035262920564435689]}
|
| 21 |
+
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [12], ls: [0], ms_combs: [0], ctildes: [0.0023167854125542716]}
|
| 22 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0011488577143668566]}
|
| 23 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.17345066095096706, 0.34690132190193401]}
|
| 24 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.076849356358303006, -0.15369871271660604, 0.15369871271660607]}
|
| 25 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 1], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.0064965140983280316, -0.012993028196656063, 0.01299302819665606, -0.01299302819665606]}
|
| 26 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.00018151334901592172]}
|
| 27 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.766872191051852, -1.5337443821037036]}
|
| 28 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.12822631336813042, 0.25645262673626085, -0.25645262673626096]}
|
| 29 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.012392790536791341, -0.024785581073582683, 0.024785581073582679, -0.024785581073582679]}
|
| 30 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.020947829172818972]}
|
| 31 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.029618094495820299, 0.059236188991640584]}
|
| 32 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.038901840661285721, -0.077803681322571455, 0.077803681322571469]}
|
| 33 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [1, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0078694520346147944, 0.015738904069229589, -0.015738904069229589, 0.015738904069229589]}
|
| 34 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.00037551922238999378]}
|
| 35 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [-0.13465697336104246, 0.26931394672208486]}
|
| 36 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.033497057191777181, -0.066994114383554362, 0.06699411438355439]}
|
| 37 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 2], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0071918323818829892, 0.014383664763765978, -0.014383664763765977, 0.014383664763765977]}
|
| 38 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [-0.0030260741122750522]}
|
| 39 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.056972780610949389, -0.11394556122189875]}
|
| 40 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [-0.044398105899706747, 0.088796211799413494, -0.088796211799413521]}
|
| 41 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [2, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [0.014237787876008092, -0.028475575752016185, 0.028475575752016181, -0.028475575752016181]}
|
| 42 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [0.027493523444367958]}
|
| 43 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 2, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [0, 0, 1, -1], ctildes: [0.027655399888695108, -0.055310799777390202]}
|
| 44 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [0, 0, 1, -1, 2, -2], ctildes: [0.0076506802816355352, -0.015301360563271074, 0.015301360563271077]}
|
| 45 |
+
- {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 4, mus: [0, 0], ns: [3, 3], ls: [3, 3], ms_combs: [0, 0, 1, -1, 2, -2, 3, -3], ctildes: [-0.0062851695776866071, 0.012570339155373214, -0.012570339155373212, 0.012570339155373212]}
|
| 46 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [-0.00026416703052030617]}
|
| 47 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.11092999619998653, -0.22185999239997303]}
|
| 48 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.045496702659486091, 0.090993405318972195, -0.090993405318972223]}
|
| 49 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [0.034908677444206032, 0.034908677444206032, -0.12092720591679704, 0.0855084473337092]}
|
| 50 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [0.037065262144706096, -0.0302636598123424, -0.0151318299061712, 0.018532631072353044, -0.006177543690784347]}
|
| 51 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00018651711116012936]}
|
| 52 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.33216215438554281, 0.66432430877108539]}
|
| 53 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [0.073182820324087489, -0.146365640648175, 0.14636564064817503]}
|
| 54 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 0], ms_combs: [0, 0, 0, 1, -1, 0], ctildes: [-0.088010276286777725, 0.17602055257355542]}
|
| 55 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.036798996270794228, -0.036798996270794221, 0.12747546241710653, -0.090138763910026912]}
|
| 56 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 2, 1], ms_combs: [0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [-0.21063014794689711, 0.36482211784977525, -0.51593638691682775, 0.36482211784977525, -0.21063014794689708]}
|
| 57 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 0], ms_combs: [0, 0, 0, 1, -1, 0, 2, -2, 0], ctildes: [0.018342169555295437, -0.03668433911059088, 0.036684339110590887]}
|
| 58 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 8, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 1, 1, -2, 2, 0, -1, 1, 0, -1, 2, -1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, 1, -2], ctildes: [0.012654178220263964, -0.01033209325129562, -0.0051660466256478101, 0.012654178220263964, 0.0051660466256478101, -0.01033209325129562, -0.020664186502591251, 0.012654178220263964]}
|
| 59 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00036969719437603561]}
|
| 60 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [0.12076979875324047, -0.24153959750648091]}
|
| 61 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0011983026759409797, 0.0023966053518819593, -0.0023966053518819602]}
|
| 62 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 0, 1], ms_combs: [0, 0, 0, 1, 0, -1], ctildes: [0.093408132739221036, -0.18681626547844205]}
|
| 63 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.065626228414905952, -0.11366796192373747, 0.065626228414905952, -0.11366796192373747, 0.16075077335985813]}
|
| 64 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 0, 2], ms_combs: [0, 0, 0, 1, 0, -1, 2, 0, -2], ctildes: [-0.030812706855509017, 0.06162541371101804, -0.061625413711018061]}
|
| 65 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 1, 1], ms_combs: [0, -1, 1, 0, 0, 0, 1, -1, 0, 2, -1, -1], ctildes: [0.12860672493616279, 0.12860672493616282, -0.44550676356893854, 0.31502085358406834]}
|
| 66 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 7, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [0, -2, 2, 0, -1, 1, 0, 0, 0, 1, -2, 1, 1, -1, 0, 2, -2, 0, 2, -1, -1], ctildes: [0.027157351041892187, 0.013578675520946085, -0.013578675520946085, -0.066521652818276947, 0.02715735104189217, 0.054314702083784354, -0.033260826409138473]}
|
| 67 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [0.00047369096782534675]}
|
| 68 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 2, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 1, 1], ms_combs: [0, 0, 0, 0, 1, -1], ctildes: [-0.11208566666234597, 0.22417133332469191]}
|
| 69 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 2, 2], ms_combs: [0, 0, 0, 0, 1, -1, 0, 2, -2], ctildes: [-0.0052346495721113002, 0.0104692991442226, -0.010469299144222604]}
|
| 70 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 4, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, 1, 0, 0, 0, 0, 0, 1, -1, 1, 1, -2], ctildes: [-0.069677797192068541, -0.069677797192068527, 0.24137096979228556, -0.17067504952169846]}
|
| 71 |
+
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 5, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -1, -1, 2, -1, 0, 1, 0, 0, 0], ctildes: [-0.016460291367600577, 0.013439771622720033, 0.0067198858113600166, -0.0082301456838002867, 0.002743381894600095]}
|
layers/Zr_correction.yaml
ADDED
|
@@ -0,0 +1,85 @@
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|
| 1 |
+
global:
|
| 2 |
+
DeltaSplineBins: 0.001
|
| 3 |
+
species:
|
| 4 |
+
- speciesblock: Zr
|
| 5 |
+
ndensityi: 1
|
| 6 |
+
npoti: FinnisSinclair
|
| 7 |
+
parameters: [1, 1]
|
| 8 |
+
rho_core_cut: 100000
|
| 9 |
+
drho_core_cut: 250
|
| 10 |
+
nradmaxi: 3
|
| 11 |
+
lmaxi: 3
|
| 12 |
+
rcutij: 6.5
|
| 13 |
+
dcutij: 0.01
|
| 14 |
+
NameOfCutoffFunctionij: cos
|
| 15 |
+
r_in: 0
|
| 16 |
+
delta_in: 0
|
| 17 |
+
inner_cutoff_type: distance
|
| 18 |
+
nradbaseij: 12
|
| 19 |
+
radbase: SBessel
|
| 20 |
+
radparameters: [5.25]
|
| 21 |
+
radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0]]]
|
| 22 |
+
core-repulsion: [0, 0]
|
| 23 |
+
nbody:
|
| 24 |
+
- {type: Zr Zr, nr: [1], nl: [0], c: [-0.00095213570123536958]}
|
| 25 |
+
- {type: Zr Zr, nr: [2], nl: [0], c: [0.00086432161194769578]}
|
| 26 |
+
- {type: Zr Zr, nr: [3], nl: [0], c: [0.021517533757337615]}
|
| 27 |
+
- {type: Zr Zr, nr: [4], nl: [0], c: [0.049658914034147433]}
|
| 28 |
+
- {type: Zr Zr, nr: [5], nl: [0], c: [-0.0029678627574820284]}
|
| 29 |
+
- {type: Zr Zr, nr: [6], nl: [0], c: [0.00014248027001671337]}
|
| 30 |
+
- {type: Zr Zr, nr: [7], nl: [0], c: [0.011290409057733396]}
|
| 31 |
+
- {type: Zr Zr, nr: [8], nl: [0], c: [-0.0066455209397511409]}
|
| 32 |
+
- {type: Zr Zr, nr: [9], nl: [0], c: [-0.0044009410543602526]}
|
| 33 |
+
- {type: Zr Zr, nr: [10], nl: [0], c: [0.005647535400308208]}
|
| 34 |
+
- {type: Zr Zr, nr: [11], nl: [0], c: [-0.0035262920564435689]}
|
| 35 |
+
- {type: Zr Zr, nr: [12], nl: [0], c: [0.0023167854125542716]}
|
| 36 |
+
- {type: Zr Zr Zr, nr: [1, 1], nl: [0, 0], c: [-0.0011488577143668566]}
|
| 37 |
+
- {type: Zr Zr Zr, nr: [1, 1], nl: [1, 1], c: [0.30042535737347803]}
|
| 38 |
+
- {type: Zr Zr Zr, nr: [1, 1], nl: [2, 2], c: [0.17184038484427122]}
|
| 39 |
+
- {type: Zr Zr Zr, nr: [1, 1], nl: [3, 3], c: [-0.017188160693000984]}
|
| 40 |
+
- {type: Zr Zr Zr, nr: [1, 2], nl: [0, 0], c: [-0.00018151334901592172]}
|
| 41 |
+
- {type: Zr Zr Zr, nr: [1, 2], nl: [1, 1], c: [-1.3282615978134746]}
|
| 42 |
+
- {type: Zr Zr Zr, nr: [1, 2], nl: [2, 2], c: [-0.28672275319532964]}
|
| 43 |
+
- {type: Zr Zr Zr, nr: [1, 2], nl: [3, 3], c: [-0.032788241810464538]}
|
| 44 |
+
- {type: Zr Zr Zr, nr: [1, 3], nl: [0, 0], c: [-0.020947829172818972]}
|
| 45 |
+
- {type: Zr Zr Zr, nr: [1, 3], nl: [1, 1], c: [0.051300044490136872]}
|
| 46 |
+
- {type: Zr Zr Zr, nr: [1, 3], nl: [2, 2], c: [0.086987160168500249]}
|
| 47 |
+
- {type: Zr Zr Zr, nr: [1, 3], nl: [3, 3], c: [0.020820613037942002]}
|
| 48 |
+
- {type: Zr Zr Zr, nr: [2, 2], nl: [0, 0], c: [0.00037551922238999378]}
|
| 49 |
+
- {type: Zr Zr Zr, nr: [2, 2], nl: [1, 1], c: [0.23323271945477442]}
|
| 50 |
+
- {type: Zr Zr Zr, nr: [2, 2], nl: [2, 2], c: [0.074901696927011985]}
|
| 51 |
+
- {type: Zr Zr Zr, nr: [2, 2], nl: [3, 3], c: [0.019027799953323696]}
|
| 52 |
+
- {type: Zr Zr Zr, nr: [2, 3], nl: [0, 0], c: [-0.0030260741122750522]}
|
| 53 |
+
- {type: Zr Zr Zr, nr: [2, 3], nl: [1, 1], c: [-0.098679750666639365]}
|
| 54 |
+
- {type: Zr Zr Zr, nr: [2, 3], nl: [2, 2], c: [-0.099277182863978741]}
|
| 55 |
+
- {type: Zr Zr Zr, nr: [2, 3], nl: [3, 3], c: [-0.037669645939607942]}
|
| 56 |
+
- {type: Zr Zr Zr, nr: [3, 3], nl: [0, 0], c: [0.027493523444367958]}
|
| 57 |
+
- {type: Zr Zr Zr, nr: [3, 3], nl: [1, 1], c: [-0.047900557710854601]}
|
| 58 |
+
- {type: Zr Zr Zr, nr: [3, 3], nl: [2, 2], c: [0.017107441183854294]}
|
| 59 |
+
- {type: Zr Zr Zr, nr: [3, 3], nl: [3, 3], c: [0.016628995650427619]}
|
| 60 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 1], nl: [0, 0, 0], lint: [0], c: [-0.00026416703052030617]}
|
| 61 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 1], nl: [0, 1, 1], lint: [1], c: [-0.19213638950179918]}
|
| 62 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 1], nl: [0, 2, 2], lint: [2], c: [-0.10173371989870637]}
|
| 63 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 1], nl: [1, 1, 2], lint: [2], c: [0.095601350444317168]}
|
| 64 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 1], nl: [2, 2, 2], lint: [2], c: [0.025842519341235215]}
|
| 65 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [0, 0, 0], lint: [0], c: [0.00018651711116012936]}
|
| 66 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [0, 1, 1], lint: [1], c: [0.57532172774729751]}
|
| 67 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [0, 2, 2], lint: [2], c: [0.16364176102981282]}
|
| 68 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [1, 1, 0], lint: [0], c: [0.15243827011687339]}
|
| 69 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [1, 1, 2], lint: [2], c: [-0.10077820175531242]}
|
| 70 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [1, 2, 1], lint: [1], c: [-0.57683441660583012]}
|
| 71 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [2, 2, 0], lint: [0], c: [0.041014337980467684]}
|
| 72 |
+
- {type: Zr Zr Zr Zr, nr: [1, 1, 2], nl: [2, 2, 2], lint: [2], c: [-0.021611123534453842]}
|
| 73 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00036969719437603561]}
|
| 74 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [0, 1, 1], lint: [1], c: [-0.20917942746048096]}
|
| 75 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.0026794862410239322]}
|
| 76 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [1, 0, 1], lint: [1], c: [-0.1617876317444687]}
|
| 77 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [1, 1, 2], lint: [2], c: [0.17972482833415246]}
|
| 78 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [2, 0, 2], lint: [2], c: [-0.068899307099691956]}
|
| 79 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [2, 1, 1], lint: [1], c: [0.35220402147199265]}
|
| 80 |
+
- {type: Zr Zr Zr Zr, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.056803675108261772]}
|
| 81 |
+
- {type: Zr Zr Zr Zr, nr: [2, 2, 2], nl: [0, 0, 0], lint: [0], c: [0.00047369096782534675]}
|
| 82 |
+
- {type: Zr Zr Zr Zr, nr: [2, 2, 2], nl: [0, 1, 1], lint: [1], c: [0.19413806945941234]}
|
| 83 |
+
- {type: Zr Zr Zr Zr, nr: [2, 2, 2], nl: [0, 2, 2], lint: [2], c: [-0.011705032281631054]}
|
| 84 |
+
- {type: Zr Zr Zr Zr, nr: [2, 2, 2], nl: [1, 1, 2], lint: [2], c: [-0.19082050639683029]}
|
| 85 |
+
- {type: Zr Zr Zr Zr, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.011476389843646091]}
|
manifest.json
ADDED
|
@@ -0,0 +1,366 @@
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|
|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
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|
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|
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|
|
| 1 |
+
{
|
| 2 |
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|
| 3 |
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"units": "metal (eV, Angstrom)",
|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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},
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|
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|
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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},
|
| 32 |
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|
| 33 |
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| 34 |
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|
| 35 |
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|
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 68 |
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| 69 |
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|
| 70 |
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| 73 |
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| 74 |
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|
| 75 |
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{
|
| 76 |
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"transition": "melting",
|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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|
| 81 |
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}
|
| 82 |
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]
|
| 83 |
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},
|
| 84 |
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"Ca": {
|
| 85 |
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|
| 86 |
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|
| 87 |
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|
| 88 |
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|
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|
| 102 |
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|
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|
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|
| 106 |
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|
| 107 |
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|
| 108 |
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|
| 109 |
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|
| 110 |
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|
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|
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|
| 114 |
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|
| 115 |
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|
| 116 |
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| 117 |
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"Cu": {
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| 118 |
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|
| 120 |
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|
| 139 |
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|
| 140 |
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| 141 |
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| 142 |
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| 143 |
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|
| 144 |
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| 145 |
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|
| 146 |
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|
| 147 |
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| 148 |
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|
| 149 |
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| 150 |
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|
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|
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|
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|
| 165 |
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|
| 166 |
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|
| 167 |
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|
| 168 |
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| 169 |
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| 170 |
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|
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|
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|
| 196 |
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|
| 197 |
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|
| 198 |
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|
| 199 |
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|
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|
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|
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|
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|
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|
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