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DS_r1sl5dye35kg_0
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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PO_4924753890300636316671177
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|
DS_r1sl5dye35kg_0
| 1
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VASP
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DFT-PBE+U
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4310824351406032824072435
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DS_r1sl5dye35kg_0
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PO_1002754181306677170788890
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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PO_1002791328701581647961191
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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CO_6989883382316980890957512
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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PO_4930652049740600764264538
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DS_r1sl5dye35kg_0
| 1
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VASP
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DFT-PBE+U
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CO_4887124108170437008863505
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DS_r1sl5dye35kg_0
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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H4Ni8O24Sm8
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HNi2O6Sm2
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A6B2C2D
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[
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data/MD/4598/MD_2988227447393412853794598.json
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PO_1004442862583039433195169
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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CO_5358879291726163352401552
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H6Ni8O24Sm8
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A12B4C4D3
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[
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PO_1004339091458833214236620
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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[] |
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CO_9816994832268568597942909
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H8Ni8O24Sm8
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HNiO3Sm
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A3BCD
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[
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data/MD/4598/MD_2988227447393412853794598.json
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PO_1004599248293288709811173
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DS_r1sl5dye35kg_0
| 1
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VASP
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DFT-PBE+U
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[] |
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CO_5651850714671264264567717
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PO_4947087985190746462013351
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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PO_4942026285123254126539319
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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CO_6521088126271867150692385
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[
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data/MD/4598/MD_2988227447393412853794598.json
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PO_1005188709671424793701256
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DS_r1sl5dye35kg_0
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VASP
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PO_1005721866078035504638139
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DS_r1sl5dye35kg_0
| 1
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VASP
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DFT-PBE+U
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[] |
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CO_7570557015170468410111978
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PO_1005506319833070371670062
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DS_r1sl5dye35kg_0
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PO_1005690395042080193961591
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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CO_1042316792481179628854207
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PO_1005637038835149483632505
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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CO_1084821304294544930851070
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PO_1006420276921060027837815
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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PO_4962066740848770026328207
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DS_r1sl5dye35kg_0
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VASP
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DFT-PBE+U
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[] |
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CO_1294235694975101918487203
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DS_r1sl5dye35kg_0
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DS_r1sl5dye35kg_0
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DFT-PBE+U
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[
7.027221349396171,
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] |
[
true,
true,
true
] |
H7Ni8O24Sm8
|
H7Ni8O24Sm8
|
A24B8C8D7
|
[
"H",
"Ni",
"O",
"Sm"
] |
[
0.14893617021276595,
0.1702127659574468,
0.5106382978723404,
0.1702127659574468
] |
[
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62,
1,
1,
1,
1,
1,
1,
1
] | 47
| 4
| 3
|
[
1,
1,
1
] |
[
"7Hsd_00396"
] | null |
data/MD/4598/MD_2988227447393412853794598.json
| null | null | null |
{"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1", "LDAUU": "3 0 0 0", "LDAUJ": "0 0 0 0", "LMAXMIX": "4", "LDAUPRINT": "2", "ISMEAR": "-5", "EMIN": "-20", "EMAX": "20", "NEDOS": "2000"}, "kpoints": "Automatic \n0 \nGamma Center\n2 4 3 \n0 0 0\n"}, "hash": "2988227447393412853794598460801097853048908195700440783567430466548059929461714387152001533283120148651821163282240739000140662858986931639836643575488579", "id": "MD_2988227447393412853794598"}
|
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Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71f
Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_r1sl5dye35kg_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Hydrogen-induced insulating state SmNiO3
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.
Dataset authors
Kunihiko Yamauchi, Ikutaro Hamada
Publication
https://doi.org/10.1103/PhysRevB.108.045108
Original data link
https://doi.org/10.24435/materialscloud:4w-qm
License
CC-BY-4.0
Number of unique molecular configurations
3318
Number of atoms
156419
Elements included
H, Ni, O, Sm
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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