Datasets:
colabfit
/
Hydrogen-induced_insulating_state_SmNiO3

Dataset card Data Studio Files Community
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H6Ni8O24Sm8
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MD_2988227447393412853794598
2025-04-16T22:24:27
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[ "6Hsd_0395" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1003626725821352768708759
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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MD_2988227447393412853794598
2025-04-16T20:30:42
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CO_1004247210710357976834117
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
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{"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"}
MD_2988227447393412853794598
2025-04-17T01:37:17
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PO_9472640315013262503982701
null
null
null
[ "8Hsd_00048" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10048007110929025675086984508112066164418645627741478188127894891496177624910017051833899240765940191196758221313660701349988709536980179806103288066117096
CO_1004800711092902567508698
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.6864
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"}
MD_2988227447393412853794598
2025-04-16T21:41:42
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PO_4405031097516586577154364
null
null
null
[ "7Hsd_00031" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
100491281952490224541395267805092611969271247130990340826473488319357393539618476328128484552473558876478962962603101401402949405081567289683917488626380
CO_1004912819524902245413952
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
45
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.0637
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"}
MD_2988227447393412853794598
2025-04-17T01:14:40
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PO_1045374001096828655522842
null
null
null
[ "5Hsd_0238" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10058142499876677172819319413617880505265113756638506775935279294518364379017920838034814480743171950004915611695984771436169171319129376344199891567478828
CO_1005814249987667717281931
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8487
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"}
MD_2988227447393412853794598
2025-04-17T00:19:02
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PO_2978405242039400795484831
null
null
null
[ "8Hsd_00109" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10059555883508485933574163812615970544638577843601488387926667817267823172310356294099821411096730842416439809829325435829460279027903391853795624158856273
CO_1005955588350848593357416
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
48
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.6265
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"}
MD_2988227447393412853794598
2025-04-16T22:41:33
874924481129883216868491223640184748834251997358568786893337592780068130348403158773261630151918169779886689401361481382311956428447473218342199155613876
PO_8749244811298832168684912
null
null
null
[ "8Hsd_00698" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
1006643826338013464152373238491838268524346547757490604765975727315935756040033844346894862739433428386293092988650628344419726527330582291312484968214886
CO_1006643826338013464152373
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.6809
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"}
MD_2988227447393412853794598
2025-04-17T00:03:53
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PO_9862621831189268659983277
null
null
null
[ "9Hsd_00588" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10071156293273552322808582250103687358120794741722869580508256450979884997145190484248154064519151659093040347792839662642146698661655164098987517926439359
CO_1007115629327355232280858
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.5149
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"}
MD_2988227447393412853794598
2025-04-17T01:51:46
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PO_1206490712548545216648659
null
null
null
[ "5Hsd_0147" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10076798451632801173340884333484053159108129867083260486957369173712426092333389716404044126048220500938853372917501999628390723116001466634192645959628851
CO_1007679845163280117334088
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.1358
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"}
MD_2988227447393412853794598
2025-04-17T00:41:36
13222587755897942765563798708520657642735416830699434728584365269484931228952093764779612729557557280304269098509130386925884058425258467899280626978909351
PO_1322258775589794276556379
null
null
null
[ "7Hsd_00712" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10084547639143090625338307676499332301859778486878473748865997459821133230213153095870153737233469382057060447608639688692999079789212841481141381013433431
CO_1008454763914309062533830
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8447
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"}
MD_2988227447393412853794598
2025-04-16T19:40:19
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PO_1223593191483906074541997
null
null
null
[ "8Hsd_00143" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1009706000060272338296677
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.3963
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"}
MD_2988227447393412853794598
2025-04-17T00:04:52
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PO_1199500840151398488906433
null
null
null
[ "7Hsd_00324" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1011540348342479235184005
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.5935
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"}
MD_2988227447393412853794598
2025-04-17T02:03:29
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PO_7173747943750408906024072
null
null
null
[ "7Hsd_00045" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1011601497516004067123299
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
3,318
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3,318
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3,318
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
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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"}
MD_2988227447393412853794598
2025-04-16T23:57:28
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PO_5466185897179324946379983
null
null
null
[ "6Hsd_0416" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10118246938563931406045422730746842714632508049216074827224656395485015694721641964946061193474386781936761021168911146388108895217128310805235562472061966
CO_1011824693856393140604542
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.8344
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"}
MD_2988227447393412853794598
2025-04-17T01:13:01
2048093127973030445734378730789394572303206674300289904225339278613120877413915707360361739276655445810875100436365211695686142249946175909589735761743607
PO_2048093127973030445734378
null
null
null
[ "9Hsd_00396" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10128680879529744444431605288669205913725879102059599387190785105567185323056800952750748537832737709001784000183807572138555229653916870745253759155320288
CO_1012868087952974444443160
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
48
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[ true, true, true ]
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.5296
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"}
MD_2988227447393412853794598
2025-04-16T22:21:33
12133599360859279462181411605446350194655972871505050893282435784809092328335364233074368741374231367304256920687958710946393696921806277890464627379272061
PO_1213359936085927946218141
null
null
null
[ "8Hsd_00601" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10139834808925188256042633854569367414058413203569169433737633229198978671581247776722515274305556539284023105103524282339252625536982110168229341829541167
CO_1013983480892518825604263
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.7171
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"}
MD_2988227447393412853794598
2025-04-17T21:35:57
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PO_3625342142361241816125758
null
null
null
[ "5Hsd_0248" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10145260299066333740219231717214724495913911946432130914024781122362736301945468613447651773902396411482633705121455855762871944673384813284115586003592193
CO_1014526029906633374021923
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
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3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-302.1147
null
null
null
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MD_2988227447393412853794598
2025-04-16T22:29:13
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PO_5744916605108790201840322
null
null
null
[ "7Hsd_00648" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10169167162645959496109248678804104139524595079212555828408754689539245280014677214687457423397375705490689887457641630177654262352980321760709957499017340
CO_1016916716264595949610924
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.5707
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"}
MD_2988227447393412853794598
2025-04-17T21:35:57
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PO_1056265857517852627369377
null
null
null
[ "9Hsd_00679" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10175669829006793849026045703121898051584830100759220784946894265566948730875607464453481196562103211749312678826507967345633608949238004075740888930167000
CO_1017566982900679384902604
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.6186
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"}
MD_2988227447393412853794598
2025-04-17T01:23:51
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PO_7526798572483957202938377
null
null
null
[ "5Hsd_0202" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1018129106844253649529617
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.376
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"}
MD_2988227447393412853794598
2025-04-16T21:11:15
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PO_1044997907470868419088310
null
null
null
[ "9Hsd_00000" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1018559511817815608789976
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.9189
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"}
MD_2988227447393412853794598
2025-04-16T21:12:08
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PO_3865874337625717179901884
null
null
null
[ "8Hsd_00802" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1018880654403233507689216
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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3,318
156,419
0
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H4Ni8O24Sm8
HNi2O6Sm2
A6B2C2D
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[ "H", "Ni", "O", "Sm" ]
[ 0.09090909090909091, 0.18181818181818182, 0.5454545454545454, 0.18181818181818182 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-289.7114
null
null
null
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MD_2988227447393412853794598
2025-04-17T00:29:09
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PO_2256738339620341493975718
null
null
null
[ "4Hsd_0020" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1019408161709110985314251
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
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4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.5522
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"}
MD_2988227447393412853794598
2025-04-17T01:43:16
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PO_1119795917923289085080957
null
null
null
[ "9Hsd_00484" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1019531681980028150165901
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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VASP
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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"}
MD_2988227447393412853794598
2025-04-16T22:24:30
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PO_7316816241985834919913733
null
null
null
[ "7Hsd_00118" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1022181935884979885309422
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.7196
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"}
MD_2988227447393412853794598
2025-04-17T01:51:46
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PO_2234031423826361955413521
null
null
null
[ "7Hsd_00569" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1023543441649762490837587
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
46
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-296.8208
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"}
MD_2988227447393412853794598
2025-04-16T20:29:51
3810010786317414418078473957064438643963632981831324761680847738268377296866342958626054252882381655298589363093134950061599689583701281031812176841175942
PO_3810010786317414418078473
null
null
null
[ "6Hsd_0450" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10249127825498788886712477411098998669847187794629281193412258445720152495511619011981870689722896869345327070404216195330718201945840759986885589838856308
CO_1024912782549878888671247
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.7875
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"}
MD_2988227447393412853794598
2025-04-17T01:35:56
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PO_1227859833099906919156623
null
null
null
[ "9Hsd_00134" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10273539192667694778284460502749561164600988344328501111114658879845104442239103412376580689173987495114592200441094881908188289714227594170949292458458553
CO_1027353919266769477828446
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.5259
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"}
MD_2988227447393412853794598
2025-04-16T22:33:37
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PO_1480951093194418416787700
null
null
null
[ "8Hsd_00282" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10285420682282105312837681281637718739078786460180184592266344166871893295929198893425592282398308174009672608494079839862958842497587531987458243202565756
CO_1028542068228210531283768
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
48
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.6672
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"}
MD_2988227447393412853794598
2025-04-17T01:43:25
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PO_7661508642828097613127773
null
null
null
[ "8Hsd_00066" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
1030059001016044431879009661713789707261368972017257122029511624150949721894386932794726616000649686752098256628048345546330006922306411126557360215422075
CO_1030059001016044431879009
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.8617
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"}
MD_2988227447393412853794598
2025-04-16T22:05:53
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PO_6325410486758214925961012
null
null
null
[ "5Hsd_0253" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1031093332696226362805937
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.6364
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"}
MD_2988227447393412853794598
2025-04-17T22:26:41
4746053599217427429251923152902063653151435481729089321049241036441261540988358257173833431551905694332782128591560603553768816155396492225090707644058915
PO_4746053599217427429251923
null
null
null
[ "8Hsd_00703" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1032635079584910451797560
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.7911
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"}
MD_2988227447393412853794598
2025-04-16T20:55:31
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PO_1099605940229708202100425
null
null
null
[ "7Hsd_00430" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1033165726805909744570451
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.251
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"}
MD_2988227447393412853794598
2025-04-16T21:19:41
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PO_1129801007966949813450532
null
null
null
[ "7Hsd_00349" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1035230137387736837928002
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-296.9281
null
null
null
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MD_2988227447393412853794598
2025-04-17T00:35:19
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PO_4752966281787476161294357
null
null
null
[ "6Hsd_0095" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1036767743353194336612760
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
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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"}
MD_2988227447393412853794598
2025-04-16T22:24:08
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PO_8492876169665861014322321
null
null
null
[ "6Hsd_0042" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10369330883020923819620584858671947784658881971952422598738066118294570326214153728490141319920509276423719613082358955682691950296479345489827190926092809
CO_1036933088302092381962058
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
48
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.5972
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"}
MD_2988227447393412853794598
2025-04-17T01:13:40
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PO_6410287022490556672252567
null
null
null
[ "8Hsd_00544" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10370772692135046346071028489305532289527828189367534182211737941678718853797259586770389948685903283054543488905937961176278285030366190234197642702377750
CO_1037077269213504634607102
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
46
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.7061
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"}
MD_2988227447393412853794598
2025-04-17T01:52:07
8618578913675137141181804379881692611568273219502512179423253058651331100612729457843313195711277280635007017998749852754888550227670276890651984344952485
PO_8618578913675137141181804
null
null
null
[ "6Hsd_0096" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10379522300566202655722144812683997143572364732445983693894283648664669108220751393082115330769214003488337803596526439442573322682406803339599732547119354
CO_1037952230056620265572214
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.4567
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"}
MD_2988227447393412853794598
2025-04-17T00:04:51
4449535781531890440819672262093740606243529149061188238326859502934309569818719090664417782625878136501823180456624980820816802520578273315060515556857994
PO_4449535781531890440819672
null
null
null
[ "6Hsd_0268" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1039950998893886200705266
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
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0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.3329
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"}
MD_2988227447393412853794598
2025-04-16T21:41:29
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PO_4959774213233180046941390
null
null
null
[ "7Hsd_00586" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
1040704426917041239661666230654388030940277168896879406833908068476832298253771077479287943119624567519498646611262736021535216942656308261172765229963742
CO_1040704426917041239661666
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
49
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.3309
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"}
MD_2988227447393412853794598
2025-04-17T01:13:40
9723144758946144088636914500807116782768276312656864101950067891462650628191112713844541569060693637979190191834060144863646634372082607852393947257875851
PO_9723144758946144088636914
null
null
null
[ "9Hsd_00467" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10434077058775320369457490159597278290936385415098381922559440837601015931402789262744045742815212649822171258139294903992522768837118782780553584369419971
CO_1043407705877532036945749
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H4Ni8O24Sm8
HNi2O6Sm2
A6B2C2D
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[ "H", "Ni", "O", "Sm" ]
[ 0.09090909090909091, 0.18181818181818182, 0.5454545454545454, 0.18181818181818182 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-289.4028
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"}
MD_2988227447393412853794598
2025-04-17T01:14:40
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PO_4594266897042370357981597
null
null
null
[ "4Hsd_0058" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1044260615358535678958627
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
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[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.4766
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"}
MD_2988227447393412853794598
2025-04-16T20:06:22
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PO_7202326078470105605884289
null
null
null
[ "8Hsd_00076" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
1044551587618548946563516026824940808324177265939852589303043431844803854055216048672955810789337885320210923094133605641964188130634247601423997394903112
CO_1044551587618548946563516
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.5225
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"}
MD_2988227447393412853794598
2025-04-17T01:51:00
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PO_1233951801634917144662159
null
null
null
[ "5Hsd_0154" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1045167697949764255182734
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.7986
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"}
MD_2988227447393412853794598
2025-04-16T21:13:47
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PO_7918046147757151958073747
null
null
null
[ "7Hsd_00230" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1046415086134177694214820
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.0678
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"}
MD_2988227447393412853794598
2025-04-16T22:08:14
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PO_4018709449292046775446098
null
null
null
[ "8Hsd_00708" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1048832391425296229160682
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.3948
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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"}
MD_2988227447393412853794598
2025-04-16T20:57:33
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PO_1182324501164384281487047
null
null
null
[ "6Hsd_0321" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1048969026992429193831905
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.6094
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"}
MD_2988227447393412853794598
2025-04-16T20:29:51
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PO_3806370069995388267115949
null
null
null
[ "7Hsd_00214" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1050202855951311241283835
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.5029
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"}
MD_2988227447393412853794598
2025-04-16T22:16:20
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PO_1189684123095879922885128
null
null
null
[ "5Hsd_0156" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1050243369748477451868253
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.3111
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"}
MD_2988227447393412853794598
2025-04-16T20:41:55
5352036629238146147457576397868756737566310228611121345686942551219993534571029007318736101137974412544459298484201302971268833422138570084289486628293865
PO_5352036629238146147457576
null
null
null
[ "6Hsd_0424" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1050989403166341569952607
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
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3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
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4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.504
null
null
null
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MD_2988227447393412853794598
2025-04-17T01:21:56
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PO_7183652971348601261279147
null
null
null
[ "5Hsd_0194" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1051167312336969852329477
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.6382
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"}
MD_2988227447393412853794598
2025-04-16T20:32:07
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PO_1129060793336789784945531
null
null
null
[ "8Hsd_00422" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1051194300966339795360972
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8566
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"}
MD_2988227447393412853794598
2025-04-16T20:32:07
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PO_1182994863518979971777565
null
null
null
[ "8Hsd_00219" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
105167287649526413291033686284146533710525826763776537086947205330690707416639651458450290587540721124201663345305826532440588912993142356434488400133728
CO_1051672876495264132910336
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.6134
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"}
MD_2988227447393412853794598
2025-04-17T22:06:06
9859781301532929815556108950714776793723705174678322305329099520714914953932270107916293724265980195151235076289942827515234764493496350712809840049590291
PO_9859781301532929815556108
null
null
null
[ "6Hsd_0330" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10517992242116689506129731629407773977074899183653388490949120415331281527512458135349137363514225256716420623543702595359368116986302921905163446271735331
CO_1051799224211668950612973
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.5024
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"}
MD_2988227447393412853794598
2025-04-16T22:34:55
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PO_2593704565235273684357835
null
null
null
[ "7Hsd_00245" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1052552137201080479610116
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
0
3,318
0
3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H4Ni8O24Sm8
HNi2O6Sm2
A6B2C2D
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[ "H", "Ni", "O", "Sm" ]
[ 0.09090909090909091, 0.18181818181818182, 0.5454545454545454, 0.18181818181818182 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-289.5619
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"}
MD_2988227447393412853794598
2025-04-16T21:56:02
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PO_7953923711746160285733218
null
null
null
[ "4Hsd_0088" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1052623584667192535426487
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
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null
null
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MD_2988227447393412853794598
2025-04-16T21:44:53
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PO_7042420430626351321124983
null
null
null
[ "6Hsd_0427" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1052658266429972334951217
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
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VASP
DFT-PBE+U
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{"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"}
MD_2988227447393412853794598
2025-04-17T01:09:01
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PO_1318922046341585441714519
null
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[ "6Hsd_0070" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1053208355595014503186389
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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35.520362
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2024-02-01T14:04:13
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H3Ni8O24Sm8
H3Ni8O24Sm8
A24B8C8D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.06976744186046512, 0.18604651162790697, 0.5581395348837209, 0.18604651162790697 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-285.653
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null
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MD_2988227447393412853794598
2025-04-16T19:43:19
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PO_1093583419968240027322238
null
null
null
[ "3Hsd_001" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1053558109656172941398344
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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156,419
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H4Ni8O24Sm8
HNi2O6Sm2
A6B2C2D
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[ "H", "Ni", "O", "Sm" ]
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4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-289.6167
null
null
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{"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"}
MD_2988227447393412853794598
2025-04-16T22:16:41
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PO_1181821544931282519821792
null
null
null
[ "4Hsd_0050" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10539418719777121367571475174366690319826842019113379998200214030200984783751081934764884374539483434486121340754278179160794098796786224634837144643977467
CO_1053941871977712136757147
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.7769
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"}
MD_2988227447393412853794598
2025-04-17T00:58:52
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PO_5503281250741857218703308
null
null
null
[ "9Hsd_00714" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1054899643465875606405491
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
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0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
45
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.4042
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"}
MD_2988227447393412853794598
2025-04-17T01:09:01
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PO_1279121501479013993180282
null
null
null
[ "5Hsd_0175" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1055657993411771031147843
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8521
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"}
MD_2988227447393412853794598
2025-04-16T22:28:12
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PO_4223760278206406277291576
null
null
null
[ "8Hsd_00766" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1057779693419355029572350
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H2Ni8O24Sm8
HNi4O12Sm4
A12B4C4D
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[ "H", "Ni", "O", "Sm" ]
[ 0.047619047619047616, 0.19047619047619047, 0.5714285714285714, 0.19047619047619047 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-281.7896
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"}
MD_2988227447393412853794598
2025-04-16T22:36:58
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PO_5659520381543620682493581
null
null
null
[ "2Hsd_001" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10587437952870399764215300299515109881332822935219811564524014027336701230651562368523815836188022792742576027018456250764144162009046599025943639513720074
CO_1058743795287039976421530
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.1428
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"}
MD_2988227447393412853794598
2025-04-16T20:51:20
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PO_9963816046142027160544405
null
null
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[ "6Hap_00" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1059420315082501241902581
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.7607
null
null
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{"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"}
MD_2988227447393412853794598
2025-04-17T00:21:52
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PO_7775340907632759042871934
null
null
null
[ "6Hsd_0219" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1060241457415189269621469
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.5445
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"}
MD_2988227447393412853794598
2025-04-17T01:37:17
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PO_1158418215220487965605081
null
null
null
[ "6Hsd_0454" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1061195074997507612619508
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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35.520362
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2024-02-01T14:04:13
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.4766
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"}
MD_2988227447393412853794598
2025-04-17T01:56:50
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PO_1396318831990145264452655
null
null
null
[ "6Hsd_0439" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1063695222528007097601601
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
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{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.6178
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"}
MD_2988227447393412853794598
2025-04-17T01:14:40
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PO_5032804843751060685888397
null
null
null
[ "9Hsd_00124" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1063913472990408327396432
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
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3,318
156,419
0
3,318
0
3,318
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3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.2019
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"}
MD_2988227447393412853794598
2025-04-16T20:09:54
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PO_1095011595003143468927204
null
null
null
[ "5Hsd_0192" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1063914293677749622257774
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.4258
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"}
MD_2988227447393412853794598
2025-04-17T22:16:17
7978638771533914042487003573602870766307322319576421052028372200236693621113527136018126812513064840681000793698287226236488508888303580458114486471826008
PO_7978638771533914042487003
null
null
null
[ "6Hsd_0245" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1064376803656133984297722
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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VASP
DFT-PBE+U
null
[]
null
[]
null
null
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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"}
MD_2988227447393412853794598
2025-04-17T21:45:49
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PO_1037761799817801381921566
null
null
null
[ "7Hsd_00415" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1065338073443737201286844
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
47
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.0245
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"}
MD_2988227447393412853794598
2025-04-17T01:09:01
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PO_1763481691167265427902719
null
null
null
[ "7Hsd_00332" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10660291374066778886621460074242176643993691612660036627919926272574572951167428094815645316987988545864227615363528234558451218117361454753298055717510458
CO_1066029137406677888662146
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
46
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.3468
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"}
MD_2988227447393412853794598
2025-04-16T20:07:34
12735462979716931103585360833540877762906307190063158923149354833519696384672303921151197208949395706507056959170015609906654640731764614621862733996435139
PO_1273546297971693110358536
null
null
null
[ "6Hsd_0123" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
1067444489315323242275226980499354836134086720244290390769793978129008206501302334467473999517601202458372452330859260383147624099834892870503128596399762
CO_1067444489315323242275226
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.9491
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"}
MD_2988227447393412853794598
2025-04-17T01:37:17
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PO_7640345707353265275800807
null
null
null
[ "7Hsd_00236" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10687940810373934553259919320211553489511769566596745640654692605504271371100996635584296481123700745205727150724307738650076736027326429199827989240549780
CO_1068794081037393455325991
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
49
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.842
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"}
MD_2988227447393412853794598
2025-04-16T20:00:34
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PO_8177689308136855534082062
null
null
null
[ "9Hsd_00012" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10688187201584235903149562204607751074609158077564245779305809261382946956674738399725300374789096426103453091939148200424006815905572966190701324572877688
CO_1068818720158423590314956
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
46
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[ true, true, true ]
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-296.8903
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"}
MD_2988227447393412853794598
2025-04-17T01:28:46
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PO_6668452133681670512121509
null
null
null
[ "6Hsd_0069" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10693032878781621555533834981273171566952389130954815404717009725620351645319601266464106477875710665115723842649544776307233800913031754667832688112948753
CO_1069303287878162155553383
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.4263
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"}
MD_2988227447393412853794598
2025-04-17T00:43:32
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PO_1286156979172918776646465
null
null
null
[ "7Hsd_00702" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1070042856169147204453142
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.3149
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"}
MD_2988227447393412853794598
2025-04-16T21:41:26
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PO_1232605214365428749623277
null
null
null
[ "7Hsd_00016" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1070116470029971955782932
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.8447
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"}
MD_2988227447393412853794598
2025-04-16T19:43:44
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PO_1126270238308121550767940
null
null
null
[ "9Hsd_00224" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10705613789550746340819523302904877638454403859317355913313907551102706160587337006342508476693089181175342369238064821931539765558946584979690582403265341
CO_1070561378955074634081952
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.454
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"}
MD_2988227447393412853794598
2025-04-16T20:07:38
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PO_1169383423208780491848919
null
null
null
[ "8Hsd_00312" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1070967216646051827622154
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.513
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"}
MD_2988227447393412853794598
2025-04-16T20:25:16
9720812083389252191194320754828380693241555091224671470101184466057879352922269891413314267420963856981554565129261620032252008759265458792014041324833659
PO_9720812083389252191194320
null
null
null
[ "8Hsd_00640" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10721511919127310297822366025361860440277515941007285865043044569520799033353534965353282932624897228411308263618731946058140723725179519985849202499713295
CO_1072151191912731029782236
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.7036
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"}
MD_2988227447393412853794598
2025-04-16T20:49:28
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PO_7512009423258686027148134
null
null
null
[ "8Hsd_00015" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10725590586651477991621426001654997708414178703779895019404556299397302048971124525922565069986911530168874631485846786179743870045489812956204622869799796
CO_1072559058665147799162142
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
47
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.8233
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"}
MD_2988227447393412853794598
2025-04-16T23:57:22
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PO_4739199230486705491521996
null
null
null
[ "7Hsd_00656" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1075787538144033530607285
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
45
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.3977
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"}
MD_2988227447393412853794598
2025-04-16T22:46:47
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PO_9398784706422853771142149
null
null
null
[ "5Hsd_0063" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10763870020200544391958385902522362807080019743816737099765385772727719505735398995662461263872470284911072193482959542225345428428682424526764778077460699
CO_1076387002020054439195838
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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[ true, true, true ]
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3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.6341
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"}
MD_2988227447393412853794598
2025-04-17T01:17:28
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PO_2074147648293696774065233
null
null
null
[ "9Hsd_00373" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1076506306666272314147260
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
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4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.9862
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"}
MD_2988227447393412853794598
2025-04-16T22:29:46
7559575887603921342778914035331070042614593593063712944252036939632464207960179695585682772739400241956575003303337149400087431719411060466922937096558725
PO_7559575887603921342778914
null
null
null
[ "9Hsd_00707" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1078192744069768874679210
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8104
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"}
MD_2988227447393412853794598
2025-04-17T01:35:56
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PO_4731817189396406852633614
null
null
null
[ "8Hsd_00149" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10793501882246104331464647027009865296141988384765999684873708484445510565122898607130397083829640009747597211571202792112970921069630942294684303641398583
CO_1079350188224610433146464
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
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2024
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.8148
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"}
MD_2988227447393412853794598
2025-04-17T01:13:40
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PO_1218446927330024540442621
null
null
null
[ "8Hsd_00662" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
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CO_1079573135053612690451466
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.4166
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"}
MD_2988227447393412853794598
2025-04-16T20:07:46
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PO_9829761213750533017288068
null
null
null
[ "9Hsd_00204" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10811614055584091781672793010155854013622069136765707242801997142383720210807405452861844934919010441703578521280696289853736616705476294451616330523166238
CO_1081161405558409178167279
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
3,318
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3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.6421
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"}
MD_2988227447393412853794598
2025-04-17T02:03:29
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PO_1180693737368001343429212
null
null
null
[ "9Hsd_00640" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
10837646261341439823131472163005263363338822976780682180641064239180863286273255119858699567654104795848560522474403057294608858579166225702097857293886635
CO_1083764626134143982313147
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
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0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
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[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.966
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"}
MD_2988227447393412853794598
2025-04-16T20:07:22
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PO_4435651601013370989708651
null
null
null
[ "8Hsd_00159" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10844668710636305613210642364083683975206016597798908001174497173165499423638135862542419949138401511070215689186338312674713604390938943957391579021841129
CO_1084466871063630561321064
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H9Ni8O24Sm8
H9Ni8O24Sm8
A24B9C8D8
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[ "H", "Ni", "O", "Sm" ]
[ 0.1836734693877551, 0.16326530612244897, 0.4897959183673469, 0.16326530612244897 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-308.8064
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"}
MD_2988227447393412853794598
2025-04-16T23:00:21
4506360817401857494926609982277773338733999599651631844394518144377482799861428776374158402286566554847114345305152024083165345505024054407728209224244650
PO_4506360817401857494926609
null
null
null
[ "9Hsd_00160" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10847852663815258098218635026948482319089629576267300548340359669880800238705487050353575757887696671700493762611031085725484674106045941041112502450213859
CO_1084785266381525809821863
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.6827
null
null
null
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MD_2988227447393412853794598
2025-04-16T19:18:28
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PO_6036372483483751544452544
null
null
null
[ "8Hsd_00042" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1085895620070116065254788
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
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156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H6Ni8O24Sm8
H3Ni4O12Sm4
A12B4C4D3
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[ "H", "Ni", "O", "Sm" ]
[ 0.13043478260869565, 0.17391304347826086, 0.5217391304347826, 0.17391304347826086 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-297.4466
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"}
MD_2988227447393412853794598
2025-04-17T22:37:27
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PO_6326012628844329436913459
null
null
null
[ "6Hsd_0111" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1087827156020869244921068
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
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3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
4
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[ true, true, true ]
[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.5633
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"}
MD_2988227447393412853794598
2025-04-16T20:44:56
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PO_6210516155090171542465175
null
null
null
[ "8Hsd_00410" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10880317031212373109690272711072996319623950400635840229872020510182999710336159001018795056125994349184113586638697540586784328091119503372312734538519353
CO_1088031703121237310969027
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H8Ni8O24Sm8
HNiO3Sm
A3BCD
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]
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[ true, true, true ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-305.4248
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"}
MD_2988227447393412853794598
2025-04-16T20:25:26
8339551715852097961994611102611883255148369312520705655827893036377687173101154403702906824544741711031126181304591097140598738992810266446481646007871262
PO_8339551715852097961994611
null
null
null
[ "8Hsd_00010" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
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CO_1088268973815874189128619
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
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[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
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[ 1, 1, 1 ]
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.6277
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"}
MD_2988227447393412853794598
2025-04-16T21:52:43
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PO_2424809953483730516943795
null
null
null
[ "7Hsd_00703" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:43
10885947682770563796525097655127704174135454850449488604108214143772978900103778906853195121364455280335724158672208063637070883833819881070613275971773683
CO_1088594768277056379652509
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
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35.520362
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2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
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2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H5Ni8O24Sm8
H5Ni8O24Sm8
A24B8C8D5
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[ "H", "Ni", "O", "Sm" ]
[ 0.1111111111111111, 0.17777777777777778, 0.5333333333333333, 0.17777777777777778 ]
4
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-293.4596
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"}
MD_2988227447393412853794598
2025-04-16T19:44:54
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PO_9162194371819675070666395
null
null
null
[ "5Hsd_0029" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:42
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CO_1089308634693317911837495
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
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3,318
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3,318
0
3,318
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35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
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DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
H7Ni8O24Sm8
H7Ni8O24Sm8
A24B8C8D7
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 62, 62, 62, 62, 62, 62, 62, 62, 1, 1, 1, 1, 1, 1, 1 ]
[ "H", "Ni", "O", "Sm" ]
[ 0.14893617021276595, 0.1702127659574468, 0.5106382978723404, 0.1702127659574468 ]
4
47
[ [ 10.659882596466147, 0.0105839509486728, -0.0558630650093381 ], [ 0.0057069431020285, 5.911920086666663, -0.0032689238902703 ], [ -0.0397810247293319, -0.00435995316765, 7.536669742538604 ] ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE+U
null
[]
null
[]
null
null
null
-301.9074
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"}
MD_2988227447393412853794598
2025-04-16T19:14:08
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PO_9219711524862742264429631
null
null
null
[ "7Hsd_00525" ]
[ "DS_r1sl5dye35kg_0" ]
2024-02-01T18:31:41
10920350819231436319465933490669078261022291556111398665766695672163043855312321947422284833158177179191788943901399625353049673066102758725551351557885130
CO_1092035081923143631946593
Hydrogen-induced_insulating_state_SmNiO3
[ "Kunihiko Yamauchi", "Ikutaro Hamada" ]
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.
[ "H", "Ni", "O", "Sm" ]
4
3,318
3,318
156,419
0
3,318
0
3,318
0
3,318
-301.925785
35.520362
0
2024-02-01T14:04:13
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.15150972707919114, 0.16969805458416176, 0.5090941637524853, 0.16969805458416176 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.48550/arXiv.2210.07656', 'source-data': 'https://doi.org/10.24435/materialscloud:4w-qm', 'other': None}
10.60732/b834b71f
10641542691330895573749648076361351516472748578653186849397786823147254672458592407870433874997896165920981149928488261994966968445443812151256604173113835
DS_r1sl5dye35kg_0
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0