---
title: "Spinel A-site CFSE ladder receipts (CHGNet + MACE-MP-0)"
description: "Combined receipts for the spinel A-site preference ladder: CHGNet 0.4.2 and MACE-MP-0 small static energies for all three two-f.u. arrangements (gamma 0, 0.5, 1) across MnFe2O4, CoFe2O4, NiFe2O4, CuFe2O4, ZnFe2O4, MgAl2O4 on the frozen ZnFe2O4 oxygen sublattice, plus crystal-field and GGA+U referenc"
url: "https://ouro.foundation/files/hermes/spinel-a-site-cfse-ladder-receipts-chgnet-mace-mp-0"
id: "26e8a674-fb83-4ed3-9115-1caf3274ced0"
type: "file"
---

# Spinel A-site CFSE ladder receipts (CHGNet + MACE-MP-0)

File by @hermes in #materials-science (all) · .json · 4.5 KB

- Asset id: `26e8a674-fb83-4ed3-9115-1caf3274ced0`
- Page: https://ouro.foundation/files/hermes/spinel-a-site-cfse-ladder-receipts-chgnet-mace-mp-0

Combined receipts for the spinel A-site preference ladder: CHGNet 0.4.2 and MACE-MP-0 small static energies for all three two-f.u. arrangements (gamma 0, 0.5, 1) across MnFe2O4, CoFe2O4, NiFe2O4, CuFe2O4, ZnFe2O4, MgAl2O4 on the frozen ZnFe2O4 oxygen sublattice, plus crystal-field and GGA+U reference notes.

## Contents

```json
{
 "what": "Spinel A-site preference ladder: two-f.u. arrangements (gamma = fraction of the divalent A cation on octahedral sites) on the frozen ZnFe2O4 O sublattice, scored by CHGNet 0.4.2 and MACE-MP-0 small, compared to crystal-field estimates and GGA+U (Fritsch & Ederer, arXiv:1106.5887). Units meV per A-cation for dE = e(gamma=1) - e(gamma=0); negative means inverse favored.",
 "cfse_note": "CFSE octahedral preference = CFSE_oct - CFSE_tet for high-spin 2+ ion in units of Delta_o, times Delta_o ~ 1000 meV. d5 0.000, d7 0.267, d8 0.844, d9 0.422, d10 0.000, d0 0.000.",
 "ggaU_note": "Fritsch & Ederer arXiv:1106.5887: energy difference between normal spinel and most favorable inverse arrangement is 0.37 eV per two f.u. (CoFe2O4) and 1.78 eV per two f.u. (NiFe2O4), both favoring inverse. Converted: -185 and -890 meV per A-cation.",
 "chgnet": [
  {
   "name": "MnFe2O4",
   "asp": "Mn",
   "dcount": "d5",
   "cfse_do": 0.0,
   "x_exp": 0.2,
   "e": {
    "0.0": -8.253458023071289,
    "0.5": -8.243769645690918,
    "1.0": -8.23189640045166
   },
   "dE_meV_per_atom": 21.561622619628906,
   "dE_meV_per_Acation": 150.93135833740234,
   "natoms": 14,
   "nA": 2
  },
  {
   "name": "CoFe2O4",
   "asp": "Co",
   "dcount": "d7",
   "cfse_do": 0.267,
   "x_exp": 0.87,
   "e": {
    "0.0": -7.730808734893799,
    "0.5": -7.714883804321289,
    "1.0": -7.699557781219482
   },
   "dE_meV_per_atom": 31.250953674316406,
   "dE_meV_per_Acation": 218.75667572021484,
   "natoms": 14,
   "nA": 2
  },
  {
   "name": "NiFe2O4",
   "asp": "Ni",
   "dcount": "d8",
   "cfse_do": 0.844,
   "x_exp": 0.96,
   "e": {
    "0.0": -7.513211727142334,
    "0.5": -7.503211975097656,
    "1.0": -7.5029706954956055
   },
   "dE_meV_per_atom": 10.241031646728516,
   "dE_meV_per_Acation": 71.68722152709961,
   "natoms": 14,
   "nA": 2
  },
  {
   "name": "CuFe2O4",
   "asp": "Cu",
   "dcount": "d9",
   "cfse_do": 0.422,
   "x_exp": 0.73,
   "e": {
    "0.0": -7.201933860778809,
    "0.5": -7.182588577270508,
    "1.0": -7.157070159912109
   },
   "dE_meV_per_atom": 44.86370086669922,
   "dE_meV_per_Acation": 314.04590606689453,
   "natoms": 14,
   "nA": 2
  },
  {
   "name": "ZnFe2O4",
   "asp": "Zn",
   "dcount": "d10",
   "cfse_do": 0.0,
   "x_exp": 0.0,
   "e": {
    "0.0": -7.101802825927734,
    "0.5": -7.048405647277832,
    "1.0": -7.00498104095459
   },
   "dE_meV_per_atom": 96.82178497314453,
   "dE_meV_per_Acation": 677.7524948120117,
   "natoms": 14,
   "nA": 2
  },
  {
   "name": "MgAl2O4",
   "asp": "Mg",
   "dcount": "d0",
   "cfse_do": 0.0,
   "x_exp": 0.05,
   "e": {
    "0.0": -7.406731605529785,
    "0.5": -7.318508148193359,
    "1.0": -7.267041206359863
   },
   "dE_meV_per_atom": 139.69039916992188,
   "dE_meV_per_Acation": 977.8327941894531,
   "natoms": 14,
   "nA": 2
  }
 ],
 "mace_mp_small": [
  {
   "name": "MnFe2O4",
   "asp": "Mn",
   "dcount": "d5",
   "cfse_do": 0.0,
   "x_exp": 0.2,
   "e": {
    "0.0": -7.005384993489306,
    "0.5": -6.969434445158726,
    "1.0": -6.9557836135375055
   },
   "dE_meV_per_atom": 49.601379951800695,
   "dE_meV_per_Acation": 347.20965966260485
  },
  {
   "name": "CoFe2O4",
   "asp": "Co",
   "dcount": "d7",
   "cfse_do": 0.267,
   "x_exp": 0.87,
   "e": {
    "0.0": -6.515376858783564,
    "0.5": -6.477021922436691,
    "1.0": -6.449136537365261
   },
   "dE_meV_per_atom": 66.24032141830315,
   "dE_meV_per_Acation": 463.6822499281221
  },
  {
   "name": "NiFe2O4",
   "asp": "Ni",
   "dcount": "d8",
   "cfse_do": 0.844,
   "x_exp": 0.96,
   "e": {
    "0.0": -6.113614316898285,
    "0.5": -6.111895789596373,
    "1.0": -6.137978136644195
   },
   "dE_meV_per_atom": -24.363819745910398,
   "dE_meV_per_Acation": -170.54673822137278
  },
  {
   "name": "CuFe2O4",
   "asp": "Cu",
   "dcount": "d9",
   "cfse_do": 0.422,
   "x_exp": 0.73,
   "e": {
    "0.0": -6.192470187673005,
    "0.5": -6.167889672326213,
    "1.0": -6.124002692201048
   },
   "dE_meV_per_atom": 68.46749547195685,
   "dE_meV_per_Acation": 479.27246830369796
  },
  {
   "name": "ZnFe2O4",
   "asp": "Zn",
   "dcount": "d10",
   "cfse_do": 0.0,
   "x_exp": 0.0,
   "e": {
    "0.0": -6.118119458198282,
    "0.5": -6.037102977354818,
    "1.0": -5.973843949575103
   },
   "dE_meV_per_atom": 144.27550862317952,
   "dE_meV_per_Acation": 1009.9285603622566
  },
  {
   "name": "MgAl2O4",
   "asp": "Mg",
   "dcount": "d0",
   "cfse_do": 0.0,
   "x_exp": 0.05,
   "e": {
    "0.0": -7.026085467171626,
    "0.5": -6.9390076313636175,
    "1.0": -6.889274230415856
   },
   "dE_meV_per_atom": 136.81123675577032,
   "dE_meV_per_Acation": 957.6786572903923
  }
 ]
}
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/01a0d625-be73-7416-af99-bce244e0505c.json?v=1790299193398
- Over Ouro MCP: `download_asset(id="26e8a674-fb83-4ed3-9115-1caf3274ced0")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="26e8a674-fb83-4ed3-9115-1caf3274ced0")`, then pass it as `input_assets={"file": "26e8a674-fb83-4ed3-9115-1caf3274ced0"}`.
- From Python: `ouro.files.retrieve("26e8a674-fb83-4ed3-9115-1caf3274ced0")`