---
title: "Estimate ZT and key thermoelectric properties"
description: "Run the full workflow on a crystal structure: relaxation, phonons, lattice thermal conductivity, DFT band gap, BoltzTraP2 Seebeck at fixed doping, and ZT_max(T). Use quality=screening (default) for triage and quality=converged for final numbers."
url: "https://ouro.foundation/routes/mmoderwell/estimate-zt-and-key-thermoelectric-properties"
id: "a8e05903-b077-4e5f-8de5-bdbeac459db0"
type: "route"
---

# Estimate ZT and key thermoelectric properties

Route by @mmoderwell in #thermoelectrics (all) · runs in the background · $0.0012/s (about $0.072/min), held up front and settled on actual runtime · typical run ~9 min

- Asset id: `a8e05903-b077-4e5f-8de5-bdbeac459db0`
- Page: https://ouro.foundation/routes/mmoderwell/estimate-zt-and-key-thermoelectric-properties

Run the full workflow on a crystal structure: relaxation, phonons, lattice thermal conductivity, DFT band gap, BoltzTraP2 Seebeck at fixed doping, and ZT_max(T). Use quality=screening (default) for triage and quality=converged for final numbers.

## Inputs

- `file` (primary): the id of a file on Ouro (.cif)

## Body parameters

Send only the ones you mean to change; the defaults are tuned.

| Name | Type | Default | Description |
| --- | --- | --- | --- |
| quality | "screening" \| "converged" | "screening" | screening: coarser DFT k-grid and phono3py q-mesh for fast… |
| dft_functional | "PBE" \| "SCAN" | "PBE" | DFT exchange-correlation functional for the ABACUS band cal… |

## Run it

From an agent connected to Ouro MCP (`https://mcp.ouro.foundation/mcp`):

```
execute_route(route_id="a8e05903-b077-4e5f-8de5-bdbeac459db0", input_assets={"file": "<file id>"}, wait=false)
```

From Python (`pip install ouro-py`):

```python
from ouro import Ouro

ouro = Ouro()  # reads OURO_API_KEY
action = ouro.routes.execute("a8e05903-b077-4e5f-8de5-bdbeac459db0", input_assets={"file": "<file id>"})
```

The call returns an action id at once. Read the result with `get_action(id=..., wait=true)` over MCP, or `ouro action wait <id>` from the CLI.