{"id":37633361,"url":"https://github.com/fernandezfran/dftb_lisi_amorphous","last_synced_at":"2026-01-16T11:00:39.198Z","repository":{"id":190056712,"uuid":"681853337","full_name":"fernandezfran/DFTB_LiSi_amorphous","owner":"fernandezfran","description":"Structures obtained in the PRB article \"NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method\"","archived":false,"fork":false,"pushed_at":"2023-12-11T22:02:57.000Z","size":1137,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-09-05T11:56:16.769Z","etag":null,"topics":["amorphous-materials","atomic-structures","lithium-ion-batteries","molecular-dynamics","mossbauer","nearest-neighbors","nmr","x-ray"],"latest_commit_sha":null,"homepage":"https://doi.org/10.1103/PhysRevB.108.144201","language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"cc-by-sa-4.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/fernandezfran.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.bib","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2023-08-22T22:51:30.000Z","updated_at":"2024-01-19T19:35:56.000Z","dependencies_parsed_at":"2023-12-11T23:22:53.076Z","dependency_job_id":"b3e4d085-c9a4-46d1-97d2-3e7fe41d154d","html_url":"https://github.com/fernandezfran/DFTB_LiSi_amorphous","commit_stats":null,"previous_names":["fernandezfran/dftb_lisi_amorphous"],"tags_count":3,"template":false,"template_full_name":null,"purl":"pkg:github/fernandezfran/DFTB_LiSi_amorphous","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fernandezfran%2FDFTB_LiSi_amorphous","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fernandezfran%2FDFTB_LiSi_amorphous/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fernandezfran%2FDFTB_LiSi_amorphous/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fernandezfran%2FDFTB_LiSi_amorphous/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/fernandezfran","download_url":"https://codeload.github.com/fernandezfran/DFTB_LiSi_amorphous/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/fernandezfran%2FDFTB_LiSi_amorphous/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28478106,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-16T06:30:42.265Z","status":"ssl_error","status_checked_at":"2026-01-16T06:30:16.248Z","response_time":107,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["amorphous-materials","atomic-structures","lithium-ion-batteries","molecular-dynamics","mossbauer","nearest-neighbors","nmr","x-ray"],"created_at":"2026-01-16T11:00:23.539Z","updated_at":"2026-01-16T11:00:39.148Z","avatar_url":"https://github.com/fernandezfran.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional tight-binding method\n\n[![DOI](https://zenodo.org/badge/681853337.svg)](https://zenodo.org/badge/latestdoi/681853337)\n[![PRB](https://img.shields.io/badge/PhysRevB-108.144201-b31033)](https://doi.org/10.1103/PhysRevB.108.144201)\n[![arXiv](https://img.shields.io/badge/arXiv-2305.11006-b31b1b)](https://arxiv.org/abs/2305.11006)\n\nThis is a data repository to support the main work \n\n\u003e Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023).\n\u003e NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional\n\u003e tight-binding method. _Physical Review B, 108_, 144201.\n\u003e DOI: https://doi.org/10.1103/PhysRevB.108.144201\n\nThe atomic configurations of the structures were obtained using the \n[lithiation_protocol](https://github.com/fernandezfran/lithiation_protocol) code. In the main work, \nthese structures are analyzed with nearest neighbor models implemented in the \n[macchiato](https://github.com/fernandezfran/macchiato) Python package.\n\n\n# Content\n\nThe `structures` folder contains the structures of the amorphous LiSi system.\nThese where obtained using [DFTB+](https://dftbplus.org/) and our previous \n[parameters](https://github.com/alexispaz/DFTB_LiSi) for this system. In \n`LiNSiM.xyz`, where `N` and `M` are the number of Li and Si atoms, respectively,\nthere is a frame in [xyz format](https://en.wikipedia.org/wiki/XYZ_file_format) \nfrom which the simulation can be restarted. Also, in `LiNSiM.out` is the DFTB+ \noutput of that frame with the box size and other thermodynamic information.\n\n\n# License\n\nThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0\nInternational License. To view a copy of this license, consult the LICENSE file\nor visit http://creativecommons.org/licenses/by-sa/4.0/ .\n\nNOTE: The rights holder(s) for this work explicitly require that the attribution\nconditions of this license are enforced. Use in part or in whole of this data is\npermitted only under the condition that the scientific background of the\nLicensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The\nrequired references are specified in this file and must be included in resulting works.\n\n\n# Required references\n\n\u003e Fernandez, F., Otero, M., Oviedo, M. B., Barraco, D. E., Paz, S. A., Leiva, E. P. M. (2023).\n\u003e NMR, x-ray and Mössbauer results for amorphous Li-Si alloys using density functional\n\u003e tight-binding method. _Physical Review B, 108_, 144201.\n\u003e DOI: https://doi.org/10.1103/PhysRevB.108.144201\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ffernandezfran%2Fdftb_lisi_amorphous","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ffernandezfran%2Fdftb_lisi_amorphous","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ffernandezfran%2Fdftb_lisi_amorphous/lists"}