Name: Hydrogen-induced insulating state SmNiO3
License: CC-BY-4.0

Dataset

Hydrogen-induced_insulating_state_SmNiO3

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Name	Hydrogen-induced_insulating_state_SmNiO3
Extended ID	Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
Description	A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3.Configuration sets include sets for apically and side-bonded hydrogen atoms for 1-9 hydrogen atoms.
Authors	Kunihiko Yamauchi Ikutaro Hamada
DOI	10.60732/b834b71f https://commons.datacite.org/doi.org/10.60732/b834b71f https://doi.datacite.org/dois/10.60732%2Fb834b71f https://doi.org/10.60732/b834b71f Cite as: Yamauchi, K., and Hamada, I. "Hydrogen-induced insulating state SmNiO3." ColabFit, 2024. https://doi.org/10.60732/b834b71f. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	H (15.15%) Ni (16.97%) O (50.91%) Sm (16.97%)
Number of Configurations	3,318
Number of Atoms	156,419
Links	https://doi.org/10.24435/materialscloud:4w-qm https://doi.org/10.48550/arXiv.2210.07656
Configuration Sets by Name	Hydrogen-induced_insulating_state_SmNiO3_1H_apical — Configurations with 1 H atom bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_1H_side — Configurations with 1 H atom bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_2H_apical — Configurations with 2 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_2H_side — Configurations with 2 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_3H_apical — Configurations with 3 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_3H_side — Configurations with 3 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_4H_apical — Configurations with 4 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_4H_side — Configurations with 4 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_5H_apical — Configurations with 5 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_5H_side — Configurations with 5 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_6H_apical — Configurations with 6 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_6H_side — Configurations with 6 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_7H_apical — Configurations with 7 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_7H_side — Configurations with 7 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_8H_apical — Configurations with 8 H atoms bonded to apical oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_8H_side — Configurations with 8 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset Hydrogen-induced_insulating_state_SmNiO3_9H_side — Configurations with 9 H atoms bonded to side oxygen from Hydrogen-induced_insulating_state_SmNiO3 dataset
Configuration Sets by ID	CS_01abb83rqfbi_0 CS_213kvryai8br_0 CS_4gd5bt1hly4v_0 CS_7ic4ncqxj10h_0 CS_dmftkkkamzbp_0 CS_h04wwbgkfvyl_0 CS_hepq6i36ri4r_0 CS_ifwehry9gi3d_0 CS_jpnewh9w5fmv_0 CS_n1k1bb8ehkfh_0 CS_ou6m0nrrb0i0_0 CS_p1touxj22lcf_0 CS_qa3htulpm4ug_0 CS_r30uwo4v8rjg_0 CS_vz1k475o0lei_0 CS_wgq5hfv4vg8a_0 CS_zemea90bauqg_0
Calculated Properties	PO_1335912803681767627993100 PO_2208901393286713351976981 PO_2514785285113795307674113 PO_3231349582533075130364285 PO_3494366205170317975003177 PO_3624004685121196818808609 PO_4504197142251963004020100 PO_6073685108440157056254424 PO_6871673469077666609772299 PO_7446007556911433991121198 PO_7757654549310631118626309 PO_9671438613837131782736552 PO_9955114170893873184068296
ColabFit ID	DS_r1sl5dye35kg_0
Files	colabfitspec.json

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