# Dataset "DFT calculation of electronic structure of CoPt in $L1_1$ and $A1$ structure"

Exported AiiDA dataset for DFT calculations of CoPt in $L1_1$ and $A_1$ structures. This data accompanies a joint theory/experimental publication and it is used to explain measurements of the orbital torque in CoPt/FeMn devices.

## List of files in this archive

- README.txt: Description of the dataset
- requirements.txt: Python environment
- export.aiida: AiiDA export file containing the simulation data
- data_LdotS_A1.csv: raw data of post-processed L.s data presented in Fig.5 for A1 structure
- data_LdotS_L1_1.csv: raw data of post-processed L.s data presented in Fig.5 for L1_1 structure

## Used Python and AiiDA Environment

- Python 3.8.10
- Installed Python environment given in requirements.txt
- AiiDA-core version:
```
$ verdi status
 ✔ version:     AiiDA v2.3.0
 ✔ rabbitmq:    Connected to RabbitMQ v3.8.2 as amqp://guest:guest@127.0.0.1:5672?heartbeat=600
```

## Mapping of uuids to calculation results

### self-consistency (comparison of different exchange correlation functionals)

```
uuids_scf = {
    'A1:LDA': '4d3c7299-e7b8-4564-8c48-fdfdd0450b66',
    'A1:PBE': 'c52ca0ca-0f62-49c8-94da-076eaf73d6a3',
    'A1:PBEsol': '20475841-32a3-46cb-82ce-1bc067c55eb7',
    'L1_1:LDA': '8977ec83-1370-4c2d-b173-3d5cc0d85960',
    'L1_1:PBE': 'f8a47975-0f22-42bb-972f-d2511be4de94',
    'L1_1:PBEsol': '8cc84b5a-e1f7-4cdc-8590-5e6980b5a59c',
    'L1_1:LDA+SOC': '0e33a3bb-e3a7-4131-b086-22d315e1c6d0',
    'L1_1:PBE+SOC': '07e07fbe-1750-4063-b655-af1424660c17',
    'L1_1:PBEsol+SOC': '8f2d974a-f069-4a40-abb1-0b8531ef6423',
    'A1:LDA+SOC': '46abe287-8ee8-498c-a5f0-0b76f2e2e5dc',
    'A1:PBE+SOC': 'aa4ddd87-2a80-4b04-9637-66d6beda596a',
    'A1:PBEsol+SOC': '0662dd94-949f-42a1-9618-fbccfa879612',
}
```

### bandstructure calculations

```uuids_bs = {
    'L1_1:LDA': 'd1f3b7a0-a475-485b-a322-6f72785caf11',
    'L1_1:PBE': '6d718555-2f6d-49bb-ae1b-f80e6ac2bfe6',
    'L1_1:PBEsol': 'b6af74c8-a11a-446f-8132-2d47e9d8a189',
    'L1_1:LDA:SOC': '72530ed6-c8ae-4a32-b92a-4454920a409d',
    'L1_1:PBEsol:SOC': '23e1de5b-3924-46f1-abf1-93444ff2996e',
    'L1_1:PBE:SOC': '564200bf-9cb1-4779-b57c-72b8b513cffa',
    'A1:LDA': '167f7849-fbd1-43e9-b1a3-df12e562ef3b',
    'A1:LDA:SOC': '4551d353-7ed7-4478-8807-50b81cf40691',
    'A1:PBE': '8703b9b6-927f-4d1a-9e4b-3045cb9ababf',
    'A1:PBE:SOC': 'e3f72216-2f4c-4951-a5c2-9e959969ade2',
    'A1:PBEsol': '16f6719b-5d78-4491-83df-087da21137c9',
    'A1:PBEsol:SOC': 'fd3a97bf-9105-4a3b-be61-ddbc47a2718a',
    'Ldots:A1:LDA:SOC': 'e5eb9365-e03c-4625-b2a9-7ecc37b25dc0',
    'Ldots:L1_1:LDA:SOC': '5b0680d3-237c-4061-9f92-d1899ed75f27',
}
```

### DOS calculations for $A1$ structure

Dictionary key indicates (exchange correlation functional, strain factor, with/without SOC).

```
uuids_DOS_A1 = {
    'LDA_0.95': 'ef9e674c-4187-49ec-b2b9-9d0350426ee9',
    'LDA_0.95:SOC': '2694d390-fe4f-4548-a267-875974bb107b',
    'LDA_0.96': '92dd940f-1bf0-45b3-b88e-11d3cf8b2612',
    'LDA_0.96:SOC': 'abdb6978-6dcd-4a66-94f2-bf7082ebc041',
    'LDA_0.97': 'd16774bc-d362-4eb4-afc1-99dcf44fdcd5',
    'LDA_0.97:SOC': '98b0e704-de28-4749-8d81-fd1442ad8446',
    'LDA_0.98': '7e3cdf2c-f34b-45b8-a44d-32c30e7fff2f',
    'LDA_0.98:SOC': '4fba8ef8-e121-474b-855e-04cb10dc93d2',
    'LDA_0.99': '96dadcc0-17d4-497e-a348-c67910ce535a',
    'LDA_0.99:SOC': '010f020c-92fe-4edb-ba5b-79994ef1628e',
    'LDA_1.00': 'f51d8111-34d5-4ce7-9082-db6142693775',
    'LDA_1.00:SOC': '86583c95-ffaa-41a8-9cbf-5f8a6f999492',
    'LDA_1.01': '8058f322-c3cc-4b92-802b-5533e3a854f8',
    'LDA_1.01:SOC': 'c868cce8-2355-48e8-a483-5bad3d4f6154',
    'LDA_1.02': '2970a533-2600-4a75-9a00-747b5c6a23a6',
    'LDA_1.02:SOC': '2af5feb1-702a-4d44-be91-b1ff6871df90',
    'LDA_1.03': 'b215d1b4-942f-483f-84f7-1dfd5335db83',
    'LDA_1.03:SOC': '6c9bd4c0-e014-439a-8622-48a984d67e71',
    'LDA_1.04': '0c838438-6ae0-4add-b88c-58858c94eaf3',
    'LDA_1.04:SOC': 'ecbe9613-e3d3-40ce-a7e1-64465fe738e0',
    'LDA_1.05': '6d8e84bc-2e5d-4f97-91fd-34436336b2a5',
    'LDA_1.05:SOC': 'c753447c-abc1-4694-b75b-2d6c02dc50d1'
}
```


### DOS calculations for $L1_1$ structure

Dictionary key indicates (exchange correlation functional, strain factor, with/without SOC).

```
uuids_DOS_L1_1 = {
    'LDA_0.95': '333ef1a9-943b-4e61-86d0-def0d2875b62',
    'LDA_0.95:SOC': '977d2ab6-7682-4564-b9a8-f1f9e1514104',
    'LDA_0.96': '5d86f57c-a0b1-469b-a629-f47d2ecc9620',
    'LDA_0.96:SOC': '9fb4f1e3-ef4f-48b4-9cee-5b6aecf210a7',
    'LDA_0.97': '8c146e01-1c1d-4bc8-a76d-53dc4eb52643',
    'LDA_0.97:SOC': 'c0fd2351-8cba-4ef8-82be-1110be8cf7be',
    'LDA_0.98': '0232d3f1-fe33-4d49-bf85-3ae04b6ab13b',
    'LDA_0.98:SOC': 'e9be2581-7e1c-4651-9a93-c786478fbc78',
    'LDA_0.99': '0d321446-d713-4604-b49a-922e84a3e484',
    'LDA_0.99:SOC': 'b0da08b7-03d3-4db3-a83a-685900baa972',
    'PBE_0.95': '2003de3c-898c-4db3-b894-6df6b301e291',
    'PBE_0.95:SOC': '35c6abb7-0fef-464d-80be-80198f88378b',
    'PBE_0.96': '5d93005a-0a3d-4233-8d01-b9d55dcffe47',
    'PBE_0.96:SOC': '08f541b8-d725-4007-bae6-17001c04f949',
    'PBE_0.97': '7f3110dd-3deb-4c71-9f4c-ebc6031b080e',
    'PBE_0.97:SOC': '78d13273-7583-41f5-82df-52c61db48c26',
    'PBE_0.98': '52e013bf-f5ad-4078-ac1f-14a5568223ae',
    'PBE_0.98:SOC': 'd5ff9eb8-3ebf-470d-9936-25d3dfee914b',
    'PBE_0.99': '316b6651-045a-4dc3-9cd9-5521a48f9147',
    'PBE_0.99:SOC': '74d1b82f-fceb-4d1b-9aa3-5a550b2eb49f',
    'LDA_1.00': '8d82d66e-8a1e-4461-ab10-aefe8b3216e0',
    'LDA_1.00:SOC': '71d4bfca-abe0-4000-b4d0-9b87269a1f7b',
    'LDA_1.01': '2298825e-23eb-4161-98a8-159a8c4369a4',
    'LDA_1.01:SOC': '96cf2d1e-d5f3-42ca-b4e7-a9fc78974656',
    'LDA_1.02': '102b11bc-12f4-4629-a7df-82ae5ea66a17',
    'LDA_1.02:SOC': 'd07f0704-5645-44bd-81ec-f4d3ef1c34db',
    'LDA_1.03': '43639311-79e5-4e7b-9a41-fee32b67525d',
    'LDA_1.03:SOC': '00156aa7-e1d9-4c57-94d2-2103c57a6ec4',
    'LDA_1.04': '7ef6b1f2-ae6c-4f70-b520-23c0b065f5e8',
    'LDA_1.04:SOC': 'b45d61d9-35e1-4c6a-b35d-98e5742ab1fc',
    'LDA_1.05': '04a1d327-ee63-4f0f-810d-bbed528f0416',
    'LDA_1.05:SOC': 'e5db7911-acbf-4b0a-9235-f173e016f57c',
    'PBE_1.00': 'e76faa54-2d32-47a4-8dee-b2ec9d0a21a1',
    'PBE_1.01': '5528a577-58de-4263-92ca-a5f2aa309938',
    'PBE_1.02': '473ca20f-5f00-4efe-a1da-7610bed1922e',
    'PBE_1.03': '71ba9894-790b-4fe0-888f-6e7c9e976787',
    'PBE_1.04': 'e9fe30cf-876d-4771-a30e-5e67e9b0e4d2',
    'PBE_1.05': '777625c6-b30d-4d69-9d24-3a0f1ee7db72',
    'PBE_1.00:SOC': 'd5e42300-193a-46c9-a173-a9b590a6bfd5',
    'PBE_1.01:SOC': '006d3089-96e6-4c52-aba8-ea470ed25ed2',
    'PBE_1.02:SOC': '7ba095c6-d959-48c4-a036-c6807957fccd',
    'PBE_1.03:SOC': 'a85b488d-56ee-48e0-a9c2-5687dd94e7a4',
    'PBE_1.04:SOC': '6b8c4fca-af7c-4eb5-879a-34536bea25e9',
    'PBE_1.05:SOC': '4010f734-7f8d-4734-a164-2756b7e2158d'
}
```