Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | [
[
10.621974854568501,
0.0140348869888837,
0
],
[
0.0069166792936448,
5.794784392847872,
0
],
[
0,
0,
7.513234263964806
]
]
| [
[
10.613222098820446,
2.909853070462255,
7.499511270921743
],
[
2.721612716776431,
0.14374607660212396,
0.03225667525983758
],
[
5.246026228678753,
2.83228473972152,
7.496299350531396
],
[
7.954809149797163,
5.788387420304298,
0.003505602356909585
],
[
10.613222098820446,
2.909853070462255,
3.770340125025413
],
[
2.721612716776431,
0.14374607660212396,
3.7243604567225668
],
[
5.246026228678753,
2.83228473972152,
3.773552045415813
],
[
7.954809149797163,
5.788387420304298,
3.753111529625495
],
[
1.0361269691585422,
4.609915983663211,
0.32267150904882513
],
[
1.664927377810599,
1.7810808075697493,
0.39496072793701814
],
[
6.2814175195073005,
4.614809452048163,
0.364090692397703
],
[
7.012665606213309,
1.7693734657121332,
0.37337546381796444
],
[
3.1812754293846175,
5.661139528938762,
1.8783085659912016
],
[
4.833861347271499,
2.7154016902238705,
1.8783085659912016
],
[
8.62965208224005,
5.648492130665911,
1.8783085659912016
],
[
9.957485128475415,
2.520721508523047,
1.8783085659912016
],
[
1.0361269691585422,
4.609915983663211,
3.433945622933578
],
[
1.664927377810599,
1.7810808075697493,
3.3616564040453834
],
[
6.2814175195073005,
4.614809452048163,
3.3925264395846995
],
[
7.012665606213309,
1.7693734657121332,
3.3832416681644375
],
[
3.5418620570546047,
4.0111517048371415,
4.108233555217272
],
[
4.358292292360438,
1.1197185411950075,
4.101033415579528
],
[
8.90118941630768,
4.032629882033233,
4.155189030391832
],
[
9.60221251799373,
1.1533879221136516,
4.130893765407929
],
[
0.6330412783815969,
3.150111268997159,
5.634925697973605
],
[
2.1292504110790453,
0.14406277532172165,
5.634925697973605
],
[
5.830764275731685,
3.174656247648768,
5.634925697973605
],
[
7.295538926532422,
0.10762630839330149,
5.634925697973605
],
[
3.5418620570546047,
4.0111517048371415,
7.161617840729937
],
[
4.358292292360438,
1.1197185411950075,
7.168817980367681
],
[
8.90118941630768,
4.032629882033233,
7.114662365555377
],
[
9.602212517993728,
1.1533879221136516,
7.13895763053928
],
[
0.39497811721596376,
0.48193445509779326,
1.8783085659912016
],
[
2.7040997595511866,
3.3036654142436306,
1.8783085659912016
],
[
5.446430431075876,
0.5555050075369767,
1.8783085659912016
],
[
7.892244224754989,
3.391908991964254,
1.8783085659912016
],
[
2.7677339829251424,
2.3706864878371974,
5.634925697973605
],
[
4.920650653291866,
5.346038329494708,
5.634925697973605
],
[
7.95096788770354,
2.381552109091945,
5.634925697973605
],
[
10.392420445929762,
5.226467696352257,
5.634925697973605
],
[
9.227885686064793,
1.4555914780171422,
0.5012567054469661
],
[
9.227885686064793,
1.4555914780171422,
3.2553604265354363
],
[
1.7616647410812094,
4.264580992014587,
4.03424853280346
],
[
6.699547894875791,
4.344862858978361,
4.250950929169865
],
[
1.7616647410812094,
4.264580992014587,
7.2356028631437495
],
[
6.699547894875791,
4.344862858978361,
7.018900466777344
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4347955662743661632595714088141591333416164743534566384120105038652665522759009641178293487160749893169208433016707627720682985777748289114635919033268224 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -297.0684 | 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 | 2025-04-16T22:24:27 | 7557191629142366806815879216633719953979798608489311853717145285213453375492619183160832614179844476251898491402001891380496329525878699022435706526206412 | PO_7557191629142366806815879 | null | null | null | [
"6Hsd_0395"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:41 | 10036267258213527687087592340898709108224359752048190037608733528513341664865705148077639820792047357906873586417195180268183104364273900017957729450750322 | 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. | [
"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 |
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 | [
[
10.647975600519919,
0.0124084329244467,
-0.1476343061690818
],
[
0.0064792891559935,
5.734759934137774,
-0.0211735147151015
],
[
-0.1051143567671878,
-0.0290146589932312,
7.576226571192566
]
]
| [
[
10.420458705641957,
2.8472320112480496,
-0.025311370344028278
],
[
2.578726770158371,
0.06808705879634543,
7.504006141197134
],
[
5.249449323469106,
2.679856591063319,
7.479428470464825
],
[
7.929636850908467,
5.679931377021895,
-0.08309550859940583
],
[
0.06778411924268533,
2.8367401644620807,
3.8855758754386422
],
[
2.741956631495849,
0.0720964989940394,
3.6459778565970162
],
[
5.259862848256115,
2.7665638056454696,
3.6568330231385433
],
[
7.94660905267402,
-0.023669871447864456,
3.6816245789577775
],
[
1.0516724358597134,
4.589457037699467,
0.3322836009552015
],
[
1.6301838360850172,
1.7288517070558853,
0.31391806757853774
],
[
6.130737742624009,
4.497820179662836,
0.2812518023911547
],
[
6.961722977265423,
1.6621911683300452,
0.2839236216452131
],
[
3.256605653340623,
5.560663423996128,
1.8332617445072357
],
[
4.769454720834821,
2.625788592942448,
1.7130511929033334
],
[
8.490395380098825,
5.508528783602958,
1.8027297226750039
],
[
10.026183473065732,
2.603841524827513,
1.8764432355541776
],
[
0.9447564950234184,
4.564696101833411,
3.4082748931181657
],
[
1.7382382262532916,
1.6906697364983083,
3.3023747663431307
],
[
6.337439524982072,
4.453825500682783,
3.3849186158858706
],
[
7.022561251521748,
1.7504825547649538,
3.3111879623841944
],
[
3.608320631265634,
4.044211816901087,
4.017745839124271
],
[
4.387139101500579,
1.0577085237911341,
4.027677243414921
],
[
8.846438018226682,
3.8579057018825123,
4.147437190978659
],
[
9.618641384903084,
1.142723384578067,
4.056812170953089
],
[
0.6890656811651081,
3.097416588696228,
5.827987106706308
],
[
1.9788481776338087,
0.15265330606264127,
5.478719110243703
],
[
5.636279407912502,
2.9527593284378058,
5.627147658032545
],
[
7.4079847303508926,
0.06020781640153504,
5.5784585829837425
],
[
3.511709484973953,
4.037718071751067,
7.162436427103833
],
[
4.2340128548819544,
1.0942241274518907,
7.050276815625251
],
[
8.790358127641111,
3.915066104305095,
7.109155120361499
],
[
9.5158677324825,
1.0549824966536745,
7.118646179186062
],
[
-0.007012135236772284,
0.4306828485525345,
1.860612936294346
],
[
2.6158085109977196,
3.2981044657784384,
1.8860035440955563
],
[
5.527093370579789,
0.45693403121902026,
1.8455863791079574
],
[
7.8706382660813174,
3.2741656846689153,
1.6911443663403813
],
[
2.923260365532291,
2.3518189708149104,
5.43911420758367
],
[
5.213678978824263,
5.274394324477129,
5.571497209901903
],
[
7.859569894919134,
2.3142552558658314,
5.709594253268258
],
[
10.105929013043982,
5.177970670484656,
5.61394507631703
],
[
4.410318830205293,
4.371884228754383,
0.12389945784372002
],
[
8.979176772116313,
1.6814916960338961,
3.5158209197530876
],
[
1.3542946318170308,
4.754848489642506,
4.309794457335055
],
[
7.099549082533825,
4.028069273325754,
3.890732903802188
],
[
1.1458530933895628,
1.8557853737700258,
6.973428909733154
],
[
1.1788640390492096,
4.056572639364746,
7.053762552230612
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3434268788377028394007736959663785587615129934960203246667935885591077333292963181956675093260957109868731656839081396193251434432264074840000001507787499 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -297.0793 | 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 | 2025-04-16T20:30:42 | 9462103162340828198822302995431358034322708615710017028438437179819741217408183060100644538660775550347253574485157219161996614971567325957582547248106266 | PO_9462103162340828198822302 | null | null | null | [
"6Hsd_0480"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:41 | 10042472107103579768341170274375998541831217960141824824056676404222508378757076289498837569059536246625649494756078557868210940646490683069428449278229805 | 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. | [
"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 |
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 | [
[
10.77258762981412,
-0.0426146173276178,
-0.0496435648256944
],
[
-0.0235128514390579,
5.999496068242778,
-0.0550989460682743
],
[
-0.0349919642086474,
-0.0706169446837901,
7.524311327642879
]
]
| [
[
10.692931727827252,
3.2761541248335333,
-0.02268108420331852
],
[
2.522707754025724,
5.86289269376977,
7.389366042544045
],
[
5.385203648106639,
2.904988373961467,
7.420954393803961
],
[
8.232553102361514,
5.869651604200079,
-0.04149072816745223
],
[
0.011984326267774402,
3.0356548929989096,
3.726002811411452
],
[
2.6877925575111528,
5.931047265962743,
3.6276509384306364
],
[
5.260762675719057,
2.827949305279625,
3.671794166827845
],
[
8.014565574427486,
-0.07531795904964483,
3.820593332178091
],
[
0.9646923405375416,
4.893473295255168,
0.4050598030434366
],
[
1.6836318716178542,
1.7680594198408854,
0.3443017675054627
],
[
6.366000716420977,
4.760108245209357,
0.4100792395701479
],
[
7.008553691077748,
1.752765604341691,
0.3277197189010557
],
[
3.3935954838955875,
5.646546159202771,
1.698487630418603
],
[
4.603720689861067,
2.5899371113544465,
1.7047853359145366
],
[
8.771220139318459,
5.732711866939605,
1.8649777455523502
],
[
10.096768457484984,
2.553172787926375,
1.7642434635978175
],
[
0.9831494099166721,
4.801999059091664,
3.374647340729425
],
[
1.6587328771678453,
1.8351556031433145,
3.3312645674216292
],
[
6.375154858817981,
4.739973451463104,
3.3504699620454397
],
[
7.101476291545346,
1.8291311495551295,
3.289958431253228
],
[
3.6578858574270656,
4.027453688013167,
4.073533469337277
],
[
4.372570400727683,
1.05750129972428,
4.0620765948734485
],
[
9.019825371204131,
4.084889814673995,
4.087561441876414
],
[
9.714115724617303,
1.1241680054893173,
4.104837399878503
],
[
0.568225455060563,
3.1712067530012216,
5.681180909290044
],
[
2.0534223392002713,
0.18623248878631646,
5.572882226250272
],
[
6.075219849330201,
3.3599640263107635,
5.552705456447371
],
[
7.24797753017881,
0.20591967911394965,
5.744813107204585
],
[
3.689359600982747,
4.095641054551169,
7.057398052097081
],
[
4.274390066838826,
1.1558351422733923,
7.0342235607483765
],
[
8.919942905430736,
4.006431965360674,
7.068020558004087
],
[
9.733038186672513,
1.0514995758943788,
7.028074450676231
],
[
0.27197307323462383,
0.3898941638897782,
1.9899504853853822
],
[
2.4690205821194025,
3.487615013585926,
1.9729921263740164
],
[
5.557951758154816,
0.525135615771854,
2.009904461272677
],
[
8.063684155228735,
3.5179668824643797,
1.8731501472854286
],
[
2.6951411093826523,
2.4182070707389816,
5.411636149523351
],
[
4.965980255149613,
5.458156263967578,
5.4555940468907105
],
[
8.181749534515248,
2.46127557970831,
5.498509318214756
],
[
10.688952847987895,
5.286808153291187,
5.471553389427313
],
[
3.992755593110694,
1.560047661015549,
0.39988125587605206
],
[
3.97908876701988,
4.573009695188353,
0.4165977588745994
],
[
9.627955539392975,
1.5836906556674437,
0.38358500294129844
],
[
9.291053595655352,
1.3970154107546682,
3.2468639606594736
],
[
6.623908516624044,
4.262638030500177,
4.2040382651659325
],
[
0.9860997751327811,
1.5765968249637992,
7.146671633484488
],
[
6.817221281229835,
1.1443059908109146,
6.998290071668187
],
[
6.688701339498236,
4.545488016119223,
7.01473661319006
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11799557898937378312219140927524547463515910863237674556908572816706312864079351680138527039926546088416369375590957265164928713160111625576645931533698942 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -305.2192 | 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 | 9472640315013262503982701692820312910265231770841095034309627020870950912728061032955796858160045073635391769525561569926731117613385677576743229153284354 | 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 | -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 |
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 | [
[
10.722889116300442,
0.0075522407054824,
-0.0289122491495668
],
[
0.0044925469209584,
5.917708594853609,
-0.0382975819446596
],
[
-0.020806929795741,
-0.0497918116596966,
7.518401736486824
]
]
| [
[
0.06173173032258469,
3.0314229308291645,
7.431260694688689
],
[
2.541726276883812,
0.07424880175254311,
-0.03381119634529946
],
[
5.23613202027083,
2.830480668485992,
0.010074714325391705
],
[
8.127982671923938,
5.7872981741119744,
-0.05391803857076954
],
[
10.650422329138857,
2.851262850533031,
3.68792454749866
],
[
2.722826836824381,
0.10397893743362074,
3.6880038725798006
],
[
5.443837280995371,
2.7818666776498504,
3.835743350642422
],
[
8.136846621255572,
0.15262473564048712,
3.661333269791774
],
[
0.9535431026439007,
4.832278465770879,
0.39258644877887566
],
[
1.6362279539944724,
1.8531947973923655,
0.264566112780384
],
[
6.413073814037676,
4.706453147768701,
0.3926467065464642
],
[
6.975307891606041,
1.733018578660976,
0.3878569019808305
],
[
3.321326727431122,
5.555733562472279,
1.7857969672431555
],
[
4.652254963075672,
2.756070007224226,
1.928133089566066
],
[
8.756374320077656,
5.701467537723379,
1.7907878373501058
],
[
10.175263248668728,
2.6601106669815127,
1.7324975525720212
],
[
1.0526522654284438,
4.647440871020509,
3.3722149640733803
],
[
1.7045180903945998,
1.822531119638627,
3.3421300760707804
],
[
6.371726492297954,
4.715089641202638,
3.3465923800191177
],
[
7.109276556347207,
1.8416456969073065,
3.2766542147423685
],
[
3.692139975945746,
4.135205860827209,
4.146557996973402
],
[
4.3967146262721055,
1.1025368669717928,
4.13671203749266
],
[
9.017297383512785,
4.105749295878029,
4.037507665694268
],
[
9.810197152088659,
1.0917429162466235,
4.154953774861046
],
[
0.5967563744248685,
3.2077201442171996,
5.552528615026586
],
[
2.0025453251867504,
0.1342900860132439,
5.559860533813444
],
[
6.080902680446557,
3.2483021415101785,
5.711507231300682
],
[
7.370894251947515,
0.23404173130293016,
5.658076415237067
],
[
3.6965393489568266,
4.075916588838908,
7.093452688653476
],
[
4.305549063544212,
1.045729045229393,
7.128316940096748
],
[
9.024061612112913,
3.9928186936613397,
7.049539624716693
],
[
9.613929520096221,
1.1680062303955683,
7.102470282691144
],
[
0.20723603055075573,
0.44909025109304046,
1.978060141405847
],
[
2.3986735676217195,
3.3206266350704428,
1.7745709442873123
],
[
5.403075673841508,
0.6085351330944758,
1.933855305818338
],
[
8.063633065193365,
3.49376919557217,
1.8701661652943904
],
[
2.7103065201902363,
2.284687110871189,
5.6073397562320855
],
[
5.154366268792168,
5.488305703684772,
5.590197204330091
],
[
8.259610710954457,
2.4633050794835722,
5.441101330746476
],
[
10.509740667251135,
5.39255491127693,
5.639302244382043
],
[
3.9562623051945804,
4.596809644966346,
0.426204205383054
],
[
9.415501103148989,
1.6404393683759344,
0.453204895060015
],
[
4.1210477100819025,
4.194039880956166,
3.254799764271642
],
[
1.4926282851306922,
4.37971610248209,
4.213277746231579
],
[
6.944210817868784,
4.5102897214171636,
4.128695165443946
],
[
6.784825075200149,
1.3200697667937082,
6.9917845669988985
],
[
6.592542116720312,
4.175654976348564,
7.042588695243725
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12376628418492924815564543443211848249573287879309490853100104175357803120427029335976039193833219141967316512880684214260718642309805508035527382556488771 | 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 | 4405031097516586577154364018367616904573010059268976626608299414968403690461966775561238304180251608906808482200345705413086959894164700465300033178389682 | 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 | -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 |
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 | 45 | [
[
10.603054222323163,
-0.0165436955982054,
0.0541232708090913
],
[
-0.0104861706462694,
5.75394657937717,
0.0023566509924459
],
[
0.038649665679492,
0.0034542824432363,
7.514348088511975
]
]
| [
[
10.550467046719762,
2.8513118360913383,
0.058189520593748836
],
[
2.6608077633285463,
0.12500795376696308,
7.511764655164259
],
[
5.432743351437628,
2.969503997714402,
7.488911136555214
],
[
7.852024786979794,
5.610849517997645,
7.4568488876203585
],
[
0.08161379894562068,
3.018806947823487,
3.735859084034088
],
[
2.6791893681638532,
0.037317264004521074,
3.7916380024222565
],
[
5.212514858380218,
2.728037426595668,
3.7537441410302086
],
[
7.980213096429407,
5.713419536279537,
3.7485134058582465
],
[
1.0062721799486611,
4.605982688488691,
0.3192143229624345
],
[
1.6319270212910724,
1.8511003220743774,
0.3968053818103854
],
[
6.2203662383007545,
4.653903594833884,
0.44566936254560463
],
[
6.982450854022855,
1.725375544944594,
0.3548910554154666
],
[
3.1604828568532968,
5.684416785807054,
1.9514962272635281
],
[
4.735921259216645,
2.602270784221604,
1.8256996487201602
],
[
8.583797318009893,
5.630930768966008,
1.8789005606950984
],
[
10.026926658408009,
2.6366372818910633,
1.9340134858473288
],
[
1.0715680366779317,
4.743952864048479,
3.4366703654704134
],
[
1.6585246647840335,
1.845837406094556,
3.409765826061318
],
[
6.358735067783106,
4.517452336872691,
3.3975171056550506
],
[
7.015711855427578,
1.6949682885915125,
3.373521188835921
],
[
3.6942968222181256,
3.986306210479648,
4.127366737290891
],
[
4.269112412339483,
1.0332242103693194,
4.184303835178143
],
[
8.949891219565627,
4.018061179030455,
4.163538577355294
],
[
9.60845262301251,
1.193173572971449,
4.143875575362833
],
[
0.5273629201893444,
3.087106441893825,
5.665000924023143
],
[
2.107611077814036,
0.18394447247414056,
5.594851180606394
],
[
5.889082600130405,
3.137609688229604,
5.567602665080366
],
[
7.361248621601192,
0.10306567021542505,
5.579816777890153
],
[
3.5435256751964896,
4.046042702675595,
7.159040031844837
],
[
4.278138544780534,
1.2445102544329762,
7.193095261682925
],
[
8.965940605883064,
3.940060240908119,
7.160524653437601
],
[
9.624891495420757,
1.0904289558638582,
7.205588776791515
],
[
0.36573542735683945,
0.5129019620579267,
1.920035101423347
],
[
2.6348205747424402,
3.3975098942669506,
2.000458979901736
],
[
5.509134492660224,
0.4469171197277275,
1.982473309103399
],
[
7.857679739259087,
3.350632961598194,
1.8267530132777956
],
[
2.7098780220017393,
2.453458214730289,
5.563894359804502
],
[
5.039735777893177,
5.278353720929517,
5.736857539020214
],
[
8.002222607215453,
2.3859441972267743,
5.689276327221445
],
[
10.460270863086322,
5.2306590958357155,
5.630691728700588
],
[
3.9927589300864716,
1.6702730257205527,
0.548159060369481
],
[
9.095589700755692,
1.125529338172814,
0.5611211040115573
],
[
9.160820402658512,
1.5841166413571566,
3.3499589244266956
],
[
6.62005317967844,
4.151518250266532,
4.2847939511157955
],
[
1.799465550329656,
4.163857306875971,
7.335374758575778
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2773969694224014643723112592429166810060877500026677382178883964501036902548141992402801059261339781230024004092861811375467198646789416927045531074247876 | 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 | 10453740010968286555228428428952030119244828260295977877723336044255000355337455884603324662081754864363702583092200799153739534873806786393208983617769214 | 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 | -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 |
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 | [
[
10.716885489611878,
-0.0086912800018906,
-0.0382419951241939
],
[
-0.0047236075022985,
5.959329198706055,
-0.0378272502209624
],
[
-0.0269861694433563,
-0.0485593431214082,
7.577470831584821
]
]
| [
[
10.55548696404124,
3.1720656555823927,
-0.027454227070823983
],
[
2.404174965398392,
5.767345382971689,
7.287535955600102
],
[
5.305885826870223,
2.942073753169287,
0.0046071941373767205
],
[
8.29747266371371,
0.0883766299986566,
0.11882982013241092
],
[
0.03484403194194448,
3.012517950264517,
3.7913058462416256
],
[
2.844304768052732,
0.1704689522953026,
3.521106314679437
],
[
5.525059111329554,
2.794235046807458,
3.831964013310993
],
[
7.908051590039983,
5.791592647729345,
3.883005460648598
],
[
0.8767015539398665,
4.849992055871486,
0.4238712702371746
],
[
1.6830741371224005,
1.73293642805724,
0.19365842712170755
],
[
6.303424782949609,
4.74308876983456,
0.40932642701636696
],
[
6.9979697316000635,
1.7746434815487981,
0.43624118167562764
],
[
3.451081719138046,
5.633228131550686,
1.5946663501974427
],
[
4.616794822178532,
2.6712205396724493,
1.8728548607378146
],
[
8.656534852874422,
5.737779714910621,
1.977777192381493
],
[
10.144397623391935,
2.7363749434135443,
1.8734614937962966
],
[
1.0402554409519182,
4.793780873596553,
3.321494730798832
],
[
1.7504738804317979,
1.8529271123448043,
3.2605824915548816
],
[
6.2740988849980175,
4.72351990211384,
3.396611126258761
],
[
7.214683147655366,
1.7870448722914645,
3.3860455680865313
],
[
3.643787006663516,
4.16179327778513,
4.0295236007371065
],
[
4.480689071782247,
1.0775007776575871,
4.176326444743938
],
[
9.006737685603083,
4.094989537319987,
4.195534907995719
],
[
9.742171738099794,
1.1761516833163157,
4.13183589848966
],
[
0.6140789024005731,
3.2555725017292563,
5.6882404248715
],
[
1.9022022705119104,
0.15814512720338927,
5.447062127797194
],
[
6.030534557207928,
3.1756894026767317,
5.737573337730634
],
[
7.405756578559596,
0.2553210559658195,
5.852946271760966
],
[
3.644153040368669,
4.10187332087628,
7.046486236646957
],
[
4.289587015240329,
1.1274546887637165,
7.046366319956804
],
[
8.830902326865138,
4.115799491833473,
7.188138848249645
],
[
9.83286385117336,
1.1745148816783102,
7.133609252201748
],
[
0.08823294508020484,
0.5264675773765585,
1.913722565938093
],
[
2.3932408567725334,
3.43302605260068,
1.7753400765879648
],
[
5.630014942927784,
0.516758595747776,
2.0755402058552392
],
[
8.020243267895431,
3.5315825304206565,
1.968134868038299
],
[
2.6850094839236713,
2.341747319437988,
5.460671911985344
],
[
5.291199489778571,
5.372170474438756,
5.534276994396887
],
[
8.204426418351398,
2.494336233130148,
5.627522459894007
],
[
10.383070508015509,
5.363348457075247,
5.691695151877171
],
[
3.923651257183056,
1.067657628186554,
0.37369070524941683
],
[
3.9569627478833898,
4.634748251468032,
0.31437515715352027
],
[
4.237904676619,
4.160436948130667,
3.2316320318311953
],
[
9.027950397727789,
1.4102631732825353,
3.473850340327924
],
[
1.4639241362930775,
4.97250784365011,
4.216904774139994
],
[
0.8050016181141383,
1.4751856514804769,
7.26694369997245
],
[
6.727492512224011,
1.2832921436023559,
7.150412125426554
],
[
6.9546105716399715,
4.449159529585449,
7.303483463953803
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8143718012962628498067997686016032097396000226610189084433456369491718348829564224740966010875854066006067810854156741904504963442321718338197497659057256 | 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 | 2978405242039400795484831520724989367888201679365809656906350688728359803013739883661113752522419004958770960110337309048277651292807468741086783590102385 | 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 | -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 |
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 | [
[
10.753907086366178,
0.049971809057545,
0.0145533503058525
],
[
0.0276520196619975,
5.963774904962501,
-0.0042887386601394
],
[
0.0102954338398119,
-0.0054924624257507,
7.571252586051096
]
]
| [
[
0.08847472188282794,
3.0785086946336224,
-0.0010660504190187323
],
[
2.6298743464440473,
5.748213674586281,
0.05359244646412391
],
[
5.250970249678427,
3.07976881914327,
0.1173783692311393
],
[
8.158639255267317,
5.928185805959026,
7.490724618711651
],
[
0.024476009602731743,
2.9368927007671592,
3.7259604389707404
],
[
2.523831198319476,
5.901225582817657,
3.8134185310964455
],
[
5.471869322701134,
3.030434064428405,
3.8429560777136653
],
[
8.366871016264284,
0.08543242748184306,
3.7067715141827504
],
[
0.9436781663562382,
4.824549693191458,
0.4229884545521907
],
[
1.8333216830897168,
1.779934805466262,
0.3713635808816719
],
[
6.407923839090179,
4.842247906622005,
0.37132173273846336
],
[
7.000375379882192,
1.85182630412504,
0.43092254645032213
],
[
3.416064165015571,
5.608304344863641,
1.9944940281152936
],
[
4.655749870356453,
2.706538050359676,
1.9936149369146092
],
[
8.829992802077598,
5.782855468037399,
1.8084419368778575
],
[
10.195301347605108,
2.66608408636998,
1.8237147180011697
],
[
0.9909561943723775,
4.740049737341162,
3.40065419171429
],
[
1.8424550813742273,
1.8257352557862199,
3.4103224662684557
],
[
6.405481713009678,
4.824375774129902,
3.3672223744733265
],
[
7.065972454877834,
1.805731859457504,
3.4187631947241703
],
[
3.7794185002170653,
4.1641755957153315,
4.177184365777172
],
[
4.42070952918877,
1.264778451245437,
4.205708426784338
],
[
9.034869902124862,
4.180609313000867,
4.079884279593463
],
[
9.890133298826091,
1.1610476735025543,
4.263799282702646
],
[
0.48943521781700866,
3.1910302137780757,
5.656315470261883
],
[
2.1838523647496895,
0.19841268878756996,
5.720927761077641
],
[
6.205923079359445,
3.4640916037839213,
5.756832287809753
],
[
7.207387829927196,
0.4738002254493846,
5.647211201404228
],
[
3.6514841334221195,
4.069912598569182,
7.08653563891271
],
[
4.371123218882146,
1.2225232547590221,
7.310954114760104
],
[
9.036722369152395,
4.146579405223889,
7.1667825363878634
],
[
9.711711452061662,
1.209819879483068,
7.1678873884245355
],
[
0.26642407083244035,
0.4353337433319094,
1.9912109496228394
],
[
2.40280397730152,
3.443483494020539,
1.8391896871392344
],
[
5.4791027150737905,
0.5771974773999407,
1.9058246531714074
],
[
8.18403620058807,
3.6178501296753183,
1.8769919192216684
],
[
2.562903984125544,
2.483430145307409,
5.68755505078324
],
[
4.9975213661024265,
5.477981087071789,
5.762316894945503
],
[
8.46793316538159,
2.6174503403249982,
5.592244432347904
],
[
10.773368976994785,
5.471504316027338,
5.687108063295896
],
[
3.508813706961694,
1.5325435312077529,
0.2076334529507854
],
[
9.489339042122948,
1.5810673203675436,
0.4949179922248925
],
[
3.7163341907879115,
1.580003701814093,
3.5685280251523657
],
[
3.9840519498694276,
4.551279918667035,
3.2698181103031234
],
[
6.867607827496134,
1.319231566984899,
4.306515853124477
],
[
6.891203663580411,
4.750819436990881,
4.230592346762079
],
[
6.779906841097642,
1.5571959718233508,
7.071205074620307
],
[
6.7053840930780835,
4.36826713901344,
7.079868638756608
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11195096238221702368093283568676488879157517594231832316973981391779896693651043370507611859308449408571553627646588965488733093163006210424030063696952941 | 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 | -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 |
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 | 49 | [
[
10.718953982776945,
0.064243716501311,
-0.0199433994143352
],
[
0.0359935789511993,
6.055006748737024,
-0.0150875897603838
],
[
-0.0140415685267297,
-0.0189112228927364,
7.54594949830207
]
]
| [
[
10.612754448335123,
3.32319701919525,
-0.027492327344655145
],
[
2.6235093348978378,
6.007879625195344,
0.002295101243173917
],
[
5.396782089235023,
3.028399073558574,
7.4230821398748015
],
[
8.544129994084896,
-0.0005585179724224785,
-0.12174618767065057
],
[
0.10664204538256991,
2.866048300661282,
3.8742221936011583
],
[
2.486389046029224,
5.997466455423597,
3.730654901863435
],
[
5.4314698299718716,
2.9563174397285636,
3.721334375594315
],
[
8.051356125554705,
0.2893218468837053,
3.777644369573017
],
[
0.931365181269328,
5.012594764874941,
0.4373119161849776
],
[
1.7196674240023824,
1.809709860304441,
0.3185068870162804
],
[
6.17644953406756,
4.850940442551076,
0.36162432500881436
],
[
6.975347963751852,
1.9086723271111012,
0.3219005294978779
],
[
3.5049171979654337,
5.583317853781704,
1.8931946840186167
],
[
4.501288491196288,
2.5984963769836575,
1.768186524514463
],
[
8.595707934128919,
5.828205355163083,
1.887789191920291
],
[
10.249906371692317,
2.9172065759041907,
1.9321079455363197
],
[
0.8642800728743455,
4.896905501846262,
3.371637531937812
],
[
1.8078980984058226,
1.8423914552634435,
3.3819582415554565
],
[
6.368485310172632,
4.879191329473407,
3.3836410855877626
],
[
7.108162125169916,
1.9860142695381016,
3.2152246479153286
],
[
3.7251278352427097,
4.206949821761693,
4.10582832596514
],
[
4.404298951455047,
1.1974277183242434,
4.081798448525653
],
[
9.020063159846048,
4.346452344694926,
4.138930414244681
],
[
9.782600501547346,
1.2003474232101197,
4.199485084650207
],
[
0.6342909442809791,
3.3242602957129166,
5.703221535528003
],
[
2.0990043939491088,
0.28678999482359635,
5.651717207529431
],
[
6.1111428190863695,
3.4173129962670177,
5.560889928181424
],
[
7.297825706645812,
0.3812164195794594,
5.718976268693582
],
[
3.6624837356210698,
4.203348161008318,
7.101924265848783
],
[
4.301643277434531,
1.1883155482478887,
7.143564263052337
],
[
8.825653943992387,
4.1086270318220475,
7.130004499431615
],
[
9.954595625313068,
1.3826071944093083,
7.123327681271702
],
[
-0.04447204522885397,
0.54734916930854,
1.9424133786738145
],
[
2.169654423224709,
3.566373827914063,
1.8846531834040698
],
[
5.718937276684058,
0.5858557159720224,
1.8962682680539356
],
[
8.097876268001455,
3.5661655943229453,
1.763342266622399
],
[
2.675584614112597,
2.479493891012006,
5.58733494502022
],
[
5.215109215554741,
5.537746307136159,
5.629398427124661
],
[
8.328616110661073,
2.507887568092685,
5.599552430355133
],
[
10.724131402827481,
5.636299027336558,
5.672330681664922
],
[
4.056722052328409,
1.644151620140529,
0.4848713205947008
],
[
3.982161674812121,
4.4931575652243785,
0.47419968591596295
],
[
3.806585801528096,
1.4767852486195403,
3.3309074160810006
],
[
3.967031397866748,
4.602859268464646,
3.2037507312189093
],
[
9.724953450574734,
4.646684278871037,
3.5029284023287706
],
[
6.9575723257513005,
4.532010520088838,
4.096643149423817
],
[
0.8405502937783125,
1.5243677161415004,
7.3900052948087485
],
[
6.939127382394933,
1.2408992984803242,
7.085954821339789
],
[
7.030128258713182,
4.916885080287869,
7.406680719139503
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9392036625800807043068782159591509807509450619386159566847752039451605757439087487352249984003054049086388230315754698811822524493995909875886505963364050 | 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 | 986262183118926865998327783621398416710879142929920649945745346908135288089183463362473690107481306423144341978210793144021433693096526446588239533442070 | 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 | 10641542691330895573749648076361351516472748578653186849397786823147254672458592407870433874997896165920981149928488261994966968445443812151256604173113835 | 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 | 45 | [
[
10.655494265326924,
-0.0445636904935386,
0.0398582789923885
],
[
-0.0231384465471685,
5.697791795153667,
0.0003136460708835
],
[
0.0286104146430956,
-0.0001573967101669,
7.5319751405953035
]
]
| [
[
10.634899852736934,
2.8291908850488827,
7.564708875041134
],
[
2.4849326398520994,
5.508315532524179,
7.343055798126218
],
[
5.245735429060577,
2.7826593726285864,
0.04410108735602419
],
[
8.052245480361153,
0.1668526900631264,
0.11893952436631973
],
[
0.04966920939787938,
2.915249572954915,
3.7297357148485215
],
[
2.8369037912235773,
0.26261228648848867,
3.5636761478558348
],
[
5.452277464731462,
2.731590087360567,
3.872831038239885
],
[
7.891265418612567,
5.51258008261444,
3.9253856002368135
],
[
0.853065046232505,
4.51220687462285,
0.362847778105216
],
[
1.628993546997115,
1.6710215361779497,
0.2903901114420732
],
[
6.284170667262891,
4.516536229148441,
0.3923346252783332
],
[
6.975881706547669,
1.7571008681657099,
0.4746051138586755
],
[
3.3852249610775385,
5.538625494718368,
1.7331976436673324
],
[
4.7873098347661855,
2.6392620391622175,
1.993984137466518
],
[
8.4607133827183,
5.593749552395373,
1.9747445881628705
],
[
10.122133465214489,
2.6677063631552147,
1.8640786012109638
],
[
1.082738457118813,
4.6020662500881,
3.328350856863412
],
[
1.690420222802214,
1.82004315076252,
3.2884757721470956
],
[
6.274786044692486,
4.451938162361989,
3.4803076720748725
],
[
7.140364731374403,
1.6824107218633928,
3.5037782696265225
],
[
3.690123535412074,
4.039022591256476,
4.09513737315221
],
[
4.467428315225038,
1.1466056382298202,
4.222517014428297
],
[
9.011505742378635,
3.9343685994309854,
4.196125052163581
],
[
9.676891234831853,
1.129155642388571,
4.106892686092252
],
[
0.47563080675560115,
3.0755864629206773,
5.68510004762605
],
[
1.9942326435805704,
0.09046219810261087,
5.456632458446254
],
[
5.904242157334781,
2.9827722927048996,
5.713372656544694
],
[
7.487086727178812,
0.15175831981526103,
5.804523919527325
],
[
3.637469551728442,
3.86662999033704,
7.037925248135186
],
[
4.282660498013237,
1.0695228427826453,
7.203384574342961
],
[
8.8503432701772,
4.0514517683968645,
7.259061250706695
],
[
9.692625833322447,
1.2137841638559081,
7.192758909799884
],
[
0.15751194785319816,
0.5019558958156801,
1.818553397767159
],
[
2.5419880334873612,
3.256608910114985,
1.7096407401629545
],
[
5.684165348018429,
0.48289693979792175,
2.037200450694049
],
[
7.9543688736282085,
3.3088010477352743,
1.970914768040659
],
[
2.632391556455051,
2.33448001537949,
5.6132400550425565
],
[
5.206655236186071,
5.20745206076128,
5.694076104563137
],
[
8.107689434909826,
2.4077860664992876,
5.709493247698304
],
[
10.36904507004975,
5.220469458089148,
5.770096475169666
],
[
3.870025312041298,
0.8063266612919329,
0.5869044693074025
],
[
4.205885814762133,
4.168454955779111,
3.264220552325907
],
[
8.953796471586738,
1.3832942703025513,
3.474475356297973
],
[
1.5107256252811505,
4.751937873990791,
4.2296186075605045
],
[
7.0650770780998,
4.2120252761800065,
7.342515008034419
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6586932276066861849157712327550188589532939051550860048098708546017188348180388740498187467435245212478895673822878041600522366569405980931925563115752472 | 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 | 12064907125485452166486594717378755612913138794574299845808872619925884942735074749568024530002705816298429455280850466842525268095103666432575358244508245 | 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 | 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 |
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 | [
[
10.631335988457774,
-0.0197965226155294,
-0.0384687184548326
],
[
-0.0110048908596884,
5.953525702550811,
0.0289886843884808
],
[
-0.0273916512887675,
0.0382491733447233,
7.523815767479335
]
]
| [
[
10.520709422567547,
3.158997325436751,
-0.0020359677542250176
],
[
2.6197629540761285,
5.939563480747809,
7.53494383796364
],
[
5.30720897451608,
2.7449860460446778,
7.429821768448738
],
[
8.069246343766899,
0.15363370111504693,
0.005868027297206524
],
[
10.533647113707962,
2.8089312157534607,
3.8066943990056683
],
[
2.5652783879024796,
0.15806452641039667,
3.742902899697177
],
[
5.413364428609231,
3.1896863538455333,
3.7313039298372375
],
[
8.020720240495358,
5.818208561088177,
3.7908611919866795
],
[
0.9178752250522988,
4.864308130195298,
0.5050887865124959
],
[
1.6484018303907417,
1.7530974126265078,
0.30468444235959125
],
[
6.301572571924563,
4.731074812327009,
0.30917963464813364
],
[
7.0679765583708525,
1.8548748214112505,
0.43082345585048787
],
[
3.41111819469464,
5.523219038528327,
1.935171041512705
],
[
4.5225416938397585,
2.6451471672679734,
1.8981954857892636
],
[
8.487200619611876,
5.720621283072156,
1.9462973392067084
],
[
10.135864002366114,
2.7394017804978956,
1.9223861467485448
],
[
1.0507850003754196,
4.826220558640556,
3.432882613700376
],
[
1.6060604599112767,
1.8973813043595935,
3.404396999652528
],
[
6.353130302880754,
4.932588619047934,
3.347295361471907
],
[
6.87369140250111,
1.9072480843626665,
3.32992244719463
],
[
3.673115181245432,
4.21695447291402,
4.152491525962114
],
[
4.262683973839332,
1.2515757321880197,
4.068845095723359
],
[
9.039487881882028,
3.9720526556641715,
4.114945340814545
],
[
9.555758548410918,
0.992345751985051,
4.112891953359312
],
[
0.5657479989811606,
3.266383599350721,
5.6150473196621
],
[
1.920676009788333,
0.2721261634546582,
5.634355465733605
],
[
6.016399662787226,
3.270439437134565,
5.6360003041720965
],
[
7.4019228806256985,
0.28185797195222895,
5.536881201759309
],
[
3.626216441723946,
4.112452285514214,
7.122203764270921
],
[
4.335021967510163,
1.0484344347177965,
7.009159633015124
],
[
8.802035741010123,
4.2247032646966405,
7.164327811955092
],
[
9.75189855728067,
1.247986635211118,
7.1533727699026235
],
[
-0.011341848483387247,
0.49480009358287746,
1.9719468281773642
],
[
2.267796475741642,
3.436941445612664,
1.8294724729611673
],
[
5.560908054210983,
0.5168136998570341,
1.7214119191909265
],
[
7.987578430673719,
3.475716143246149,
1.9224115938556516
],
[
2.724745671227157,
2.382306344533159,
5.6298975873348
],
[
5.242896187763604,
5.464602886666248,
5.589912761444152
],
[
8.193880450533419,
2.500945589489636,
5.701190894908325
],
[
10.356103137590068,
5.473839293136958,
5.721649471521837
],
[
4.11788395558425,
4.309807268060298,
0.4409466496505323
],
[
4.113128974147627,
1.7367971927544064,
3.176517365311763
],
[
3.8161605478663407,
4.6382497691285165,
3.2281320166743654
],
[
1.253041618523955,
4.3540742655813816,
4.28130706767676
],
[
6.711983865407471,
1.3632118453919229,
4.137242731935717
],
[
0.8172894637068027,
1.4585925896296463,
7.320066963060756
],
[
6.950534156908688,
4.366084009750793,
7.224367888302551
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5695885359248177863240971380518484122439723325832272786177409205873445320601068667199644563402298927086441922281712362173801547501889394517329640002975573 | 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 | -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 |
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 | [
[
10.674751912479303,
-0.0031346773519455,
-0.0222415972627595
],
[
-0.001723297644899,
5.996522862159479,
-0.0027383622733812
],
[
-0.0156897448859972,
-0.003495092294938,
7.562860005779305
]
]
| [
[
10.543574284947516,
3.199002247551172,
0.031968324962390826
],
[
2.5469736393663838,
5.836220523243231,
7.411798296722802
],
[
5.48366864906515,
2.823017682858718,
7.43565344271487
],
[
8.127699665754104,
0.22122540888615108,
0.0918802031720296
],
[
0.012496393340015,
3.0256749474530364,
3.8481562198449946
],
[
2.7769434942714586,
0.26710957675340885,
3.5784381507455594
],
[
5.312260046464571,
2.9570610475116106,
3.6757091928354635
],
[
7.932816532302919,
5.673157358827984,
3.8893463295691975
],
[
0.9001683776866896,
4.898742525834943,
0.4656038835987928
],
[
1.7048559865675073,
1.7275854084776894,
0.2588602592984996
],
[
6.2771103782732585,
4.777706872281879,
0.3139989851453294
],
[
7.113075508664607,
1.894287114766019,
0.53971077520908
],
[
3.435387184108672,
5.581366948585991,
1.783232219471954
],
[
4.535723270060434,
2.6418247554560246,
1.6908834458204491
],
[
8.595176277920308,
5.7946199089715265,
2.001902339494821
],
[
10.1286293828738,
2.7691075098087246,
1.9203277549984754
],
[
1.0039326872287702,
4.840257983604326,
3.4081003346605807
],
[
1.7081904476499599,
1.9006080156885798,
3.313802765301605
],
[
6.232179700762795,
4.788126205168895,
3.31639577223087
],
[
7.051552421146235,
1.7816968298165103,
3.42190828780663
],
[
3.6564326317114957,
4.147305466207594,
4.047280544382835
],
[
4.471222397751992,
1.1248342523144421,
4.134336968522749
],
[
8.97551523539101,
4.057817350515665,
4.2791325224196495
],
[
9.682687201143274,
1.1997158096599672,
4.186623868658288
],
[
0.6250694104237523,
3.300130028802583,
5.740673354255312
],
[
1.9441762962194498,
0.20091222933393746,
5.513292222374749
],
[
6.04077744561147,
3.2258035138906767,
5.591391604607754
],
[
7.379714805595721,
0.3055759785168401,
5.7027006192816545
],
[
3.629004962922676,
4.134025233438186,
7.00758944921698
],
[
4.2749776065368295,
1.1223300023489562,
7.074361629814949
],
[
8.82388120067583,
4.258250661858679,
7.249788140846227
],
[
9.82377608392006,
1.219590119747908,
7.187832461467414
],
[
0.06252583043375115,
0.5341626956656604,
1.916694109431927
],
[
2.3252170038200677,
3.4707733892142203,
1.8095137199625058
],
[
5.581475718893619,
0.5208954016607629,
1.910220911287132
],
[
8.001081079774394,
3.5634237034304026,
1.9532115571090014
],
[
2.6972785983676526,
2.378042124438966,
5.496677767947738
],
[
5.2782959686717055,
5.419268364564819,
5.543285712633002
],
[
8.219299898939864,
2.532778368449938,
5.8362174362124835
],
[
10.391005610790728,
5.440104082083735,
5.767894768976265
],
[
3.9424537911694455,
1.5036008678388013,
0.36861096359447737
],
[
4.124957940974999,
4.292996807254262,
0.29762045542521914
],
[
3.9608154310331263,
4.583501710637903,
3.1965708297539606
],
[
8.952592170919873,
1.4002588212742648,
3.5515498193951567
],
[
1.5072113951037125,
4.918973494683072,
4.266400135343834
],
[
6.717919716429376,
1.4635235851976447,
4.302099035515498
],
[
0.874006869409743,
1.497428401707499,
7.2803089139433705
],
[
7.052543301354794,
4.544580348081458,
7.310686292146652
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10593625109578892887948581627364412039937483056201737334963210630427547220148889047452262675125418730571709261959691293570096626947848760154979402845839047 | 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 | 12235931914839060745419972763699896904675760120171214857860171604712183107210333030474247404799078800288511864185911109113477979127236486160009837893562711 | PO_1223593191483906074541997 | null | null | null | [
"8Hsd_00143"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:41 | 10097060000602723382966774411243454982566536382015241826763991220851203759815791335212508025429770396356396261919864658070438535364381592429240676074189866 | 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 | 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 |
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 | [
[
10.635946466915069,
-0.0414240243548842,
0.0405025410976524
],
[
-0.0224537983319015,
5.915613104771959,
-0.0135647956471368
],
[
0.0286653997944186,
-0.0174946062922343,
7.556183654972494
]
]
| [
[
10.444476432791578,
3.16485447919965,
0.09175033227433758
],
[
2.440760551766126,
5.763065752394807,
7.383347150490207
],
[
5.372662454040174,
2.7881020251281163,
7.5264569623996005
],
[
8.09705415865334,
0.1711665123993122,
0.0800610802436109
],
[
0.09090717005474985,
2.73127743478046,
3.920458669505082
],
[
2.7866982047745377,
0.19128103033843263,
3.5895944427096294
],
[
5.393090095172759,
2.8017563092542352,
3.7741044363872676
],
[
7.971446420792023,
0.015440868705529803,
3.8601286386019322
],
[
0.8490380877546957,
4.851565370654861,
0.5300786042280502
],
[
1.6816453555514361,
1.75213883077499,
0.29207938810697914
],
[
6.245981778650976,
4.6584876917920415,
0.28679411491320383
],
[
7.012143091046969,
1.8255315328215262,
0.4346124646558382
],
[
3.4676222723335095,
5.6325398743994,
1.6795709350893389
],
[
4.709270494273046,
2.6591016533054925,
1.95235988278492
],
[
8.428056036366886,
5.655416416469809,
1.9605535115566655
],
[
10.042805852088303,
2.785945920951942,
2.0404350383564616
],
[
1.029839569063311,
4.779141275850119,
3.3527980166119598
],
[
1.783887676888545,
1.8737939355293343,
3.3151435262354836
],
[
6.188255949797085,
4.592741250775711,
3.39194703167353
],
[
7.077844057877826,
1.7849557977983326,
3.44825618654904
],
[
3.607848101842685,
4.221803533735862,
4.060729211028826
],
[
4.478272802543614,
1.1487744462044789,
4.174828809512878
],
[
8.993648971467268,
4.121705345676492,
4.206558780215533
],
[
9.696521081660462,
1.0325721211137728,
4.27794115841492
],
[
0.6924747081736577,
3.292820395048364,
5.709927432706649
],
[
1.9854671817977447,
0.23373368753936574,
5.528557469854152
],
[
5.866262770758759,
3.0954516716935796,
5.585867639602223
],
[
7.439688327587345,
0.17692346984460816,
5.754027542231383
],
[
3.683445359286154,
4.063526823880861,
7.138598725367968
],
[
4.324942429467723,
1.1017218938305628,
7.1310347477326905
],
[
8.777664891241761,
4.105401809261947,
7.162986880396964
],
[
9.799005835549524,
1.2196898136233971,
7.266797289656578
],
[
10.590978336725428,
0.5457674979583068,
2.010817300415645
],
[
2.390740323980852,
3.4628210198970315,
1.8376370852240371
],
[
5.727442239191566,
0.4992812360479531,
1.9977469945535782
],
[
7.841764300202168,
3.382027649368201,
1.9154672961013972
],
[
2.772185255094074,
2.3734213244142595,
5.549946661895441
],
[
5.316834684551797,
5.386384224277084,
5.588074426340137
],
[
8.101308882217277,
2.363272621756747,
5.675391592956588
],
[
10.37547681376547,
5.421982189524403,
5.834326465843446
],
[
3.9070659654168107,
0.9505918593343609,
0.48324833370392534
],
[
4.011356940645938,
4.564070582446609,
0.3897366115902522
],
[
4.290848853840013,
4.402165290169398,
3.360026539962905
],
[
9.593429673428217,
4.243044059893463,
3.4314964376965826
],
[
1.414311116207376,
4.668080238602306,
4.257106823316521
],
[
0.875619054030007,
1.5425184811301735,
7.3240683991837185
],
[
7.109335430501369,
4.382954143778198,
7.333884777491268
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10027562538486446449394841197140569594717524082785656916686575538742717980653861780793430495857160851751346808417629663107804186643252647187225979936926131 | 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 | 11995008401513984889064331940918007083834985341064568899085941238450265541529936194118306895400058412363066868141030343999924354316039030559636918370388223 | PO_1199500840151398488906433 | null | null | null | [
"7Hsd_00324"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:43 | 10115403483424792351840050242884052457670442439806327840488904097282202102867795929089892103045435729757373873020879473975541117357700250948713892785429181 | 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 | -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 |
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 | [
[
10.708666806696183,
-0.0441193240920051,
0.0114495056179087
],
[
-0.0240560357999377,
5.92963052898591,
0.0149891490395121
],
[
0.0080588670009437,
0.0196863303680019,
7.51493910632598
]
]
| [
[
0.1230896570405922,
3.139379636553202,
7.474827252147243
],
[
2.6095368327445274,
0.01048369769797333,
0.021418075038826007
],
[
5.321689060987862,
2.691245360899707,
7.449189696281394
],
[
7.983317901461991,
0.051672548366811955,
7.494060455023385
],
[
10.596591364628594,
2.8339259597856823,
3.7809787212815213
],
[
2.694176808752888,
0.1420701280083715,
3.722056262989688
],
[
5.309981580018581,
2.8680570562681034,
3.7628838135971945
],
[
8.306839106280739,
-0.007023826739521717,
3.6904872478273973
],
[
1.026252012408166,
4.894217259093572,
0.44492218298249003
],
[
1.6572085564844492,
1.808543755136063,
0.3311869974867389
],
[
6.332056897300992,
4.745501249184745,
0.3915987101799454
],
[
7.0291526602726115,
1.805782523826666,
0.47558465035883646
],
[
3.256613497500781,
5.603547147604562,
1.8220150677078322
],
[
4.610390818436742,
2.7350499510562534,
1.8477527188385987
],
[
8.751636959918812,
5.698743968829402,
1.832345051369352
],
[
10.15022234302885,
2.626620944095984,
1.8179620632530809
],
[
1.0779659074227226,
4.760381559126458,
3.4511873964401527
],
[
1.7117383709874847,
1.8479552602984326,
3.422147435685126
],
[
6.3192416075137094,
4.682601321870136,
3.295331722806785
],
[
7.006890431935322,
1.7634160282865319,
3.3806092730564656
],
[
3.6857865077551066,
4.156725842026084,
4.139803184725453
],
[
4.411999928802243,
1.098624128955616,
4.12921100307491
],
[
8.962209616740765,
4.052239051802332,
4.138853876843025
],
[
9.801419034039451,
1.09486141923647,
4.288968982984829
],
[
0.68935039905591,
3.3524966584631626,
5.574289476839317
],
[
2.0845920714396127,
0.17126432500632588,
5.706081585111878
],
[
6.02589171960108,
3.2683727347391067,
5.655050265223256
],
[
7.328967578143159,
0.2689239920653693,
5.513379056122658
],
[
3.694523478554013,
4.077203403282097,
7.121861776255494
],
[
4.266784548288012,
0.999307908406856,
7.155606686770585
],
[
8.994451640454665,
4.12323939808893,
7.130100148499787
],
[
9.66643536134975,
1.2419750880082088,
7.166988651456355
],
[
0.22906234862566502,
0.4964208465712802,
1.9984594289364097
],
[
2.386391619085194,
3.324363704472142,
1.8419342398120984
],
[
5.432430294430289,
0.6053517459483788,
1.853121595417408
],
[
8.064612977521158,
3.499734497542334,
1.856167513853035
],
[
2.7131430592728862,
2.3448357011314176,
5.651921467695106
],
[
5.130697209788537,
5.500340666979616,
5.644562085799229
],
[
8.22342926911741,
2.5044051483441407,
5.675851011274366
],
[
10.484713454469507,
5.42791873868918,
5.78977464416855
],
[
4.149789157962805,
4.3383915235285935,
0.4332511299090694
],
[
9.426465672667314,
1.5902520129595386,
0.5469476268780971
],
[
4.038728326643805,
4.448100156037673,
3.263834119885234
],
[
1.3010553589023666,
4.313428368528646,
4.321158331467377
],
[
6.80244508245866,
1.2437691482641637,
4.222662087593439
],
[
6.854855581682888,
4.514433619313648,
4.111907033523411
],
[
6.627961006228411,
4.259251059007664,
7.09606046418138
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8597961752782105656845750605056151818758736924799103288906275047299437298110916015289393860877974145599671461697639868662252442563589817519004745413591568 | 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 | 7173747943750408906024072815703913784653930538792439619283913410593515097146786993491948864030941293191824465191702173219713071783548619403470480967058270 | PO_7173747943750408906024072 | null | null | null | [
"7Hsd_00045"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:42 | 10116014975160040671232994908945059706522326726638981595479940258667894711139930705345575955966265188543079379112064908671570464923881353943213995919483803 | 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 | 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 |
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 | [
[
10.730514908075353,
0.0204107657343498,
-0.0025329234278294
],
[
0.0107910590948555,
5.73983922111522,
-0.0043527074794697
],
[
-0.0018609011364436,
-0.0052546920473061,
7.519905819800944
]
]
| [
[
10.613817015957283,
2.8711535136772475,
7.490781860925984
],
[
2.9466036231653687,
5.7254738328858705,
0.13323749808691004
],
[
5.121835959478748,
2.922575276353445,
0.12243061602531426
],
[
8.167132806777962,
0.028655495023269403,
7.512164574661363
],
[
0.05267297752605837,
2.8641166056358593,
3.732403332657645
],
[
2.553310688285139,
0.017225818247753027,
3.8333457043053323
],
[
5.411534001870536,
2.674842466335956,
3.8897813192195785
],
[
8.09053272738876,
0.1184417182628716,
3.70780770993204
],
[
0.9947877468146114,
4.52198526654688,
0.3348442726922867
],
[
1.6163913935884717,
1.6391286598329493,
0.3352875044922967
],
[
6.407469019034728,
4.551224032464295,
0.4228527666005757
],
[
7.058853332515973,
1.6864612148156992,
0.3915684149252602
],
[
3.3765015120453823,
5.367095515983053,
2.0191483063386104
],
[
4.665298154805532,
2.6333534543818526,
2.00217486193442
],
[
8.601439721934993,
5.5891105431553045,
1.8532963460486414
],
[
10.283070351680783,
2.7136268336714124,
1.9288547696286418
],
[
0.9980142878108702,
4.559703752911855,
3.3424651523546185
],
[
1.6748979006790212,
1.7335177064147775,
3.3723527800338893
],
[
6.404452737164616,
4.541617294480282,
3.4198700551659043
],
[
7.07099040080504,
1.7481624081519263,
3.3266195074638376
],
[
3.7860320880615177,
3.9829365309001528,
4.185066560423339
],
[
4.333304652627867,
1.030386096493517,
4.238224142354987
],
[
9.004768239277537,
4.0346606712289494,
4.049905750437196
],
[
9.780222294085322,
1.169456811969659,
4.04614362768419
],
[
0.5242383533260478,
3.025515868386418,
5.554712326497293
],
[
1.9605815312546813,
0.1749759378690126,
5.795035156521798
],
[
6.104648150151873,
3.057252488063573,
5.7677095368686055
],
[
7.510177313483742,
0.179195953783496,
5.63123732335424
],
[
3.5863431338853244,
3.944372524934094,
7.05054062522941
],
[
4.452923517727574,
1.099624650473172,
7.1964423711344745
],
[
8.978629673964635,
3.9614507764415423,
7.129071745896923
],
[
9.787013005694924,
1.0919126842908553,
7.1079683743388395
],
[
0.0585336415636102,
0.4180733307207679,
1.9215879962062894
],
[
2.463691570494527,
3.2392172003408977,
1.8463339595472539
],
[
5.458452350762471,
0.5257002912063777,
1.9444158296526384
],
[
8.098780206185165,
3.3085035274158154,
1.8968214886954267
],
[
2.794572794558911,
2.336313383392254,
5.541674616910875
],
[
5.217059999202455,
5.301189299168448,
5.697263504643214
],
[
8.35892538029484,
2.3797980683644027,
5.540536009023666
],
[
10.477386058799683,
5.269083033217314,
5.499407515733828
],
[
4.051683552801443,
4.335801224025743,
3.2928451392573685
],
[
6.957231961438597,
4.2442530711454065,
4.184441642232156
],
[
1.312313360927074,
1.1257072369525765,
7.0397033173954595
],
[
1.5156225055174857,
4.547453530508298,
7.009609692226073
],
[
6.576365939051663,
1.7460036006950215,
7.043285436109561
],
[
6.83898041658105,
4.101214799089418,
7.162912749319211
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7331537241973920234286294580835884674617616654848786326190091150594437011536708376802970301319750118716726351683640830666580917248402652133148179310800791 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -297.5519 | 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 | 2025-04-16T23:57:28 | 5466185897179324946379983209045462355689221904207080746116175952406406474273458964120829473253129374948938099982385937562379986479424868129242724335554425 | 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 | -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 |
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 | 49 | [
[
10.766494914584504,
0.0145745244413908,
-0.0071711632491161
],
[
0.0081519734463856,
6.073662180125095,
-0.0031860857183362
],
[
-0.0051023199923222,
-0.0042856525320963,
7.516551256779997
]
]
| [
[
10.67070291683903,
3.2164998596682453,
0.04683327625960109
],
[
2.7962775886514866,
0.1734740014519244,
0.03103557566188505
],
[
5.377346798747575,
2.8631969226660225,
7.39906044397707
],
[
8.378203020474235,
5.8130298393150515,
-0.004861722623156005
],
[
0.005245563606330912,
2.8372480791804002,
3.8547307977230574
],
[
2.726470133037486,
0.06873031162600601,
3.7527145971061953
],
[
5.308694280474778,
2.9284430293217336,
3.7141263567345213
],
[
8.045165473601443,
0.23432451366397802,
3.664029111994401
],
[
0.9706107851677545,
4.895700643192577,
0.46969595885904614
],
[
1.7189974306655582,
1.8567526799390988,
0.4343590890686617
],
[
6.071525810357283,
4.732010107241816,
0.48658232425201225
],
[
7.0720992784222085,
1.7451478604565123,
0.3168253845869695
],
[
3.3255253671737406,
5.768311051197545,
1.856747366845198
],
[
4.717669271807394,
2.7403756217544903,
1.784027071762552
],
[
8.91850590056097,
5.648175887861836,
1.9340314212501681
],
[
10.047634565106778,
2.668896232573447,
1.8954973343380346
],
[
1.0376680847496018,
4.844655077354414,
3.466320575993266
],
[
1.741767095039673,
1.874212061174563,
3.3759373042589607
],
[
6.5040093991301156,
4.920433242484443,
3.336611817254303
],
[
7.105788251512613,
1.950873821326611,
3.253938061055211
],
[
3.640618207766524,
4.157048672848971,
4.14688494191344
],
[
4.435970025301032,
1.105100879752733,
4.089689367476642
],
[
9.158869833290215,
4.1834911756718665,
4.106235300407327
],
[
9.805615916998233,
1.0935866220399129,
4.1994666868295685
],
[
0.7864672761440593,
3.41128765525188,
5.685714442699659
],
[
1.952047895086706,
0.2782277126513511,
5.705571315986634
],
[
6.056061454432933,
3.355726858000342,
5.541320342851646
],
[
7.378607082693071,
0.25387478773625827,
5.726824885188527
],
[
3.5892137762378646,
4.2347622727779655,
7.106786303600463
],
[
4.462361359863922,
1.1092967259472764,
7.013785233365945
],
[
8.9556299261144,
4.0305140537002995,
7.003932070066794
],
[
9.917015909967729,
1.374518044188366,
7.069908029293885
],
[
0.216529235386812,
0.5771610538976465,
2.0708712455348355
],
[
2.650583968210767,
3.533545681954225,
2.020336659043859
],
[
5.406122806272024,
0.5922515401639505,
1.9190227420118313
],
[
7.918672914453822,
3.494750203600574,
1.7378280767660217
],
[
2.90524730177613,
2.413573483490773,
5.515129412883011
],
[
5.126410220329318,
5.548163124700232,
5.5217490562438964
],
[
8.168074998117943,
2.466845337933545,
5.47772604265705
],
[
10.512967120671973,
5.5555953431944785,
5.6816864244381895
],
[
4.219738571572571,
4.522783609755827,
0.30509110543070156
],
[
9.337299867423228,
1.4809885913976486,
0.3450064292927088
],
[
9.378106088015375,
4.650018496311707,
3.242538816014424
],
[
1.4117964965597138,
4.454346848598756,
4.3096257502524935
],
[
6.8366374553202816,
4.4638180206584295,
4.148534567581756
],
[
1.1368788995240038,
1.6236527656719622,
7.180252805694837
],
[
1.5624693035226327,
4.627220431181139,
7.238852013430203
],
[
6.944095698908203,
1.1145044814989087,
7.036173210966149
],
[
6.798468181857656,
4.988272312031263,
7.364034208832009
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6252706653070155740782982413716262415696851339558022176122916423390838614440564450183398863959249627563494528262551270483688422123341290550997611553407583 | 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 | -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 |
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 | [
[
10.676922576061136,
-0.0157950681670944,
0.0692461136468124
],
[
-0.0088803823563612,
5.9892250853536195,
-0.0264058258986139
],
[
0.0489289875615204,
-0.0339273223619995,
7.561955767159542
]
]
| [
[
10.537316081957291,
3.1122874876272673,
0.11897752087428443
],
[
2.8209225765629116,
0.1019178041301212,
0.06553384041754914
],
[
5.0611664397296146,
3.0535744329721712,
0.02078411603418084
],
[
8.095675408353705,
5.822892066010945,
7.509661347843121
],
[
0.12179899778708796,
2.735855261839411,
3.83831150239316
],
[
2.681919879187608,
-0.014179303833590076,
3.8430780258910806
],
[
5.238456688080255,
3.0694272180761613,
3.7847951134183684
],
[
8.173064362163371,
0.06014300888946242,
3.7388382053785465
],
[
0.9921177818749143,
4.764269959564624,
0.3603221322801113
],
[
1.664165116959443,
1.767843643530987,
0.43386130995410926
],
[
6.293657620298257,
4.762862644159617,
0.37787841357519925
],
[
7.04017355863703,
1.6960380139148705,
0.39650285359036197
],
[
3.161645795034733,
5.7379636655232895,
1.942339477082387
],
[
4.699685492182275,
2.7192135843599234,
1.9108605389035556
],
[
8.785371321057157,
5.627022450178388,
1.8516600786731603
],
[
9.971380332522296,
2.5356838231391334,
1.9411843813885814
],
[
0.8294034252971353,
4.65535665764958,
3.4105685849021588
],
[
1.8045676724779764,
1.7703893508695467,
3.410661352551933
],
[
6.381814730389436,
4.777510686031549,
3.333380589523167
],
[
7.068684165325301,
1.7723981293939903,
3.406239058530833
],
[
3.6092695140747924,
4.163070093910371,
4.153805055993509
],
[
4.557733364298384,
1.1667105965966444,
4.177857997515097
],
[
8.98053345186443,
4.10222419963643,
4.117606765677607
],
[
9.819303607112738,
1.0000150253759545,
4.335856526327157
],
[
0.6760797006914891,
3.117742117223045,
5.754126779786913
],
[
2.1645994966260993,
0.2155497168339492,
5.737570354015003
],
[
6.063869889765798,
3.339501462297627,
5.701208537204545
],
[
7.287685401438885,
0.21841500357341087,
5.650461916315851
],
[
3.492212901833998,
4.110022206208224,
7.155936723079204
],
[
4.506511303718922,
1.1323067248608087,
7.206140634103361
],
[
8.920793132193198,
4.009019411695347,
7.126859131416962
],
[
9.743494816198938,
1.075626427375154,
7.22201619321986
],
[
0.30986139256982737,
0.4209096992698865,
2.0847176387392303
],
[
2.5770069229303494,
3.4952555040261144,
2.0311745305499813
],
[
5.269102493150088,
0.5328851885911313,
1.9313489655043448
],
[
7.929916350302691,
3.497890197374761,
1.8234094462696888
],
[
2.8788834623003274,
2.451640525092698,
5.546556995509014
],
[
4.972892390655772,
5.479651209434946,
5.647455997963788
],
[
8.248923078291066,
2.3544247268642167,
5.653403074389326
],
[
0.03239689697721179,
5.342223694744044,
5.611323894842173
],
[
9.442287286510545,
1.3788568904140195,
0.5876590053024878
],
[
9.749986310797357,
4.3565598706507105,
3.521183984884001
],
[
6.3983175318380106,
1.424831443134869,
4.067792117913049
],
[
6.784340917279713,
4.596340360592568,
4.223236641288279
],
[
1.1862904640049834,
1.555154724531107,
7.180088116848452
],
[
1.8224711658389228,
4.36221558997281,
7.391740208693361
],
[
6.440081444705136,
1.4028896394486967,
7.252364143590911
],
[
6.611776168387319,
4.325615292130858,
7.052328240764254
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8786081989265207187177417233570418961004637034227857118433224398023117267243657162531378905850566509224836540604555735719525091590625335337517025320519982 | 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 | -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 |
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 | 45 | [
[
10.567089362876418,
0.032761729730722,
-0.0469445444172484
],
[
0.016215884599354,
5.7508092097186205,
-0.0113661822830194
],
[
-0.0331382963668375,
-0.0154307917036044,
7.532458442699382
]
]
| [
[
10.48332961452314,
2.7727315461690507,
7.450861987066821
],
[
2.6956534689320533,
0.14950499679971904,
0.0010344224315050315
],
[
5.07501345871369,
2.9679205164067253,
0.0052314567129810325
],
[
8.056384324700504,
-0.030506036094432344,
-0.02304502172070215
],
[
10.511398405061874,
2.78956673764281,
3.713173773187299
],
[
2.632412440095769,
0.1302078800365985,
3.736337294841813
],
[
5.241156821248305,
2.8148518320911284,
3.7913291550177806
],
[
7.985909015333229,
0.08180044288384845,
3.646143792369544
],
[
0.9744776610465006,
4.4804216036017905,
0.30799235265375824
],
[
1.6913689493762982,
1.7382534081626844,
0.362595698002709
],
[
6.3275729509918905,
4.596937217790728,
0.3647827471452055
],
[
6.929632311790521,
1.6416602768132975,
0.32718126877504505
],
[
3.1126951925954423,
5.620826603265038,
1.8246493509150472
],
[
4.751484166960828,
2.700541335209209,
1.8818293100098287
],
[
8.554906553833302,
5.543052883957489,
1.7938637896507357
],
[
10.074889140426407,
2.6654372003826716,
1.8502530555704064
],
[
1.0175196930169794,
4.558789387504185,
3.4421056685666147
],
[
1.5954333188683671,
1.806302402253805,
3.399670006315489
],
[
6.347196648031236,
4.59529281112852,
3.400912844323478
],
[
6.931096546730423,
1.7385767904892846,
3.3284389859973267
],
[
3.522794748939427,
4.006436065349108,
4.116401925987201
],
[
4.267886376868564,
1.1181394010072165,
4.09877028029362
],
[
8.93421632753619,
3.9044291722157314,
4.028430951197274
],
[
9.620990062627282,
1.0348810098276875,
4.046266172428664
],
[
0.4790880262699868,
2.9721416838750354,
5.595143340559821
],
[
2.060295814218773,
0.13554567842332152,
5.683677577593754
],
[
5.921249538197244,
3.1606434709567846,
5.691763891050509
],
[
7.356333099962535,
0.09586803802615299,
5.640750801515007
],
[
3.442495833248547,
4.0684257278694975,
7.1205607736757495
],
[
4.347947797250015,
1.135948579398116,
7.1260884489908385
],
[
8.83899716414647,
3.8935813910447967,
7.102796328211543
],
[
9.594244781799667,
1.0423740007845677,
7.125731957140664
],
[
0.1689059351292089,
0.45826837861113284,
1.8688420153198175
],
[
2.613358777791682,
3.277399423383422,
1.8965307836614114
],
[
5.328424806485005,
0.5158375861835897,
1.9395691017211816
],
[
7.91810161283652,
3.2745261691687175,
1.8593988875716077
],
[
2.7126715146655958,
2.347568162812855,
5.612298424219935
],
[
4.930464138732076,
5.282883103972818,
5.5796603595497185
],
[
8.108020824753769,
2.3209504319082637,
5.533235712433717
],
[
10.35024646181675,
5.243344086983996,
5.583031098390325
],
[
1.7374258417030568,
4.19304264408,
4.0313435667147015
],
[
6.76332108785215,
4.320819395862017,
4.2590878608563925
],
[
1.7188553845491208,
4.191780418703137,
7.275625383436031
],
[
6.270281475477882,
1.3835114289127222,
7.134000064855463
],
[
6.6375697374815354,
4.193334243729634,
7.039915315702911
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11965585764838441098369143993194259547125445308738145469533593116234568053494093791973019695068173105440794685941020410103417010440794951181788220743146635 | 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 | 3625342142361241816125758560980223783297617697107929131390397129856411543607930751993998768963874429353709016426712916995587635584110724511024917303986163 | 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 | 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 |
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 | [
[
10.633637692613425,
-0.0114836620286708,
0.0241479620469725
],
[
-0.0062758183574038,
5.907279644066423,
-0.0022327598215517
],
[
0.0171490017327397,
-0.0029597810501349,
7.550610274401129
]
]
| [
[
10.347923464566446,
2.983513151510589,
0.10855641121375767
],
[
2.814326739833153,
0.018614230298760456,
0.005667743777781304
],
[
5.126808823780886,
2.9819229080979177,
0.03836025186506186
],
[
8.242462025098309,
0.027684955032852024,
0.12531807551235244
],
[
0.1986948409837126,
2.9537671281493094,
3.853074740207312
],
[
2.590384626223886,
0.06380980584770418,
3.76824384365507
],
[
5.4541438814962495,
2.7884875730578766,
3.8443664436394225
],
[
7.73836363864825,
5.848971426264374,
3.8821822721120025
],
[
0.9748361230293854,
4.688437294381747,
0.3496563626122741
],
[
1.7139238632923663,
1.7425322756313766,
0.3538059551011953
],
[
6.243134810810243,
4.693461107022759,
0.39579669287761793
],
[
6.999034451370354,
1.7065744694993565,
0.4130259636019301
],
[
3.2031417918683904,
5.676548594823209,
1.903263234601549
],
[
4.741148592052957,
2.7484247733722964,
1.94956104565279
],
[
8.685131603521553,
5.572849145138966,
2.046405035012553
],
[
9.922363222593921,
2.6458436630292606,
2.0232612831668377
],
[
0.940401440273123,
4.813728560538007,
3.379196500496002
],
[
1.7453089319266206,
1.84648410224117,
3.3256627366613603
],
[
6.174237279035636,
4.705747321963314,
3.363635265610547
],
[
7.105898338064378,
1.7878920099669122,
3.39397845856633
],
[
3.645265868399002,
4.152416707484961,
4.068911947375479
],
[
4.378103403861623,
1.0824253771280525,
4.147981760234987
],
[
8.983513959172194,
4.1393576347318835,
4.1983354894964116
],
[
9.652241456813742,
1.1944180241922076,
4.196178444377168
],
[
0.7129689835626553,
3.205611524537097,
5.784856107759876
],
[
2.105557315849699,
0.24026516367887327,
5.693453040455682
],
[
5.891981312987221,
3.145408796044838,
5.738064296071371
],
[
7.309042363387633,
0.23615023725441683,
5.81842832640327
],
[
3.5402503296126846,
4.067316053962166,
7.111483647541131
],
[
4.449855573281775,
1.1207663620246442,
7.175866866173382
],
[
8.807492762849979,
4.066232189846372,
7.135371625704653
],
[
9.805104394912238,
1.1177458882549345,
7.127310393400109
],
[
0.22308342796004701,
0.5107232708209721,
1.874316593556476
],
[
2.558983226629024,
3.445410757441272,
1.8770805759760132
],
[
5.352175435638726,
0.5329154563078384,
1.9496000482663483
],
[
7.738775102513575,
3.4390421417423185,
1.8921096808381963
],
[
2.9220372547697453,
2.4051798854938893,
5.5566033304411935
],
[
5.128529971572215,
5.402775886245472,
5.651811853219734
],
[
8.089776522372887,
2.41598142862701,
5.653909924102957
],
[
10.553942100518825,
5.384693327617833,
5.632628514137209
],
[
4.386888386825336,
4.426484390985444,
3.45719300368933
],
[
9.17096528942444,
1.5008811694374558,
3.3812530606146702
],
[
9.369870067447577,
4.496302203731074,
3.3486647962412777
],
[
1.1321413464086079,
1.614973549107897,
7.123676816657175
],
[
1.465810235777432,
4.237620078114527,
7.142272743288486
],
[
6.483494615498186,
1.3147530739628484,
7.219966160390536
],
[
6.886965942840631,
4.514861207816242,
7.196045486061875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7963336695820692847659904396998491078192871402731377135925744971183826085935074141183767673090578921995308304070941277583140265101326442426481989794869187 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -302.1147 | 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 | 2025-04-16T22:29:13 | 5744916605108790201840322318333816653197717287991998536414748941768093225829323970031212914778712555977466892602026315284760552563117804529949178991261077 | 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 | -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 |
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 | 49 | [
[
10.69266940813289,
0.0292624071851778,
-0.0553570834928764
],
[
0.0163784539397365,
6.04956581545382,
-0.0079196401379425
],
[
-0.0387838382075787,
-0.0098939956167708,
7.547468731611301
]
]
| [
[
10.652747044661707,
2.9645551111922988,
-0.07232926505529884
],
[
2.9975697127187546,
-0.008921448479901572,
7.48570302910626
],
[
5.25358687197568,
3.272645027966077,
7.489939921744626
],
[
7.7883269574858325,
5.961229895451418,
7.3846517328691625
],
[
0.012345152725773132,
2.9926982500516877,
3.7636628244945474
],
[
2.736158064217413,
0.22705718092234767,
3.839166637261101
],
[
5.116345209768526,
3.09252509726203,
3.763239452106166
],
[
8.134741093610963,
5.900054822168793,
3.6277826646947298
],
[
0.8030982586919433,
4.706416995337284,
0.4289090807063987
],
[
1.6126596089473564,
1.847670723893594,
0.3434708879543501
],
[
6.247174587959015,
4.9853713206690955,
0.4769118711075825
],
[
7.094592869829788,
1.8378239056671755,
0.26425066526176916
],
[
3.076943664290191,
5.82780558737794,
1.905496343719607
],
[
4.826175134840464,
2.8100749310880913,
1.8619641679330208
],
[
8.876773889530465,
5.628212477323568,
1.6839083476945549
],
[
9.855738755069927,
2.4885461988806767,
1.8278930318138054
],
[
0.9935073406376262,
4.791105728742262,
3.4776280075209356
],
[
1.7311179014563773,
1.943224558150167,
3.2901609991000136
],
[
6.352658060844948,
4.849849425531343,
3.343388238006825
],
[
7.038163271331842,
1.7139595634180744,
3.303279623869178
],
[
3.493672602729926,
4.2658644579750336,
4.170968566965212
],
[
4.444335009356693,
1.1974754604469064,
4.178836785268897
],
[
8.942036664855452,
4.085880710160923,
4.133689206847754
],
[
9.687256981997184,
1.1142353282849722,
4.033337552725248
],
[
0.634207647645014,
3.2705562151908456,
5.666858469787574
],
[
1.9461568341867377,
0.3168425629980394,
5.74418109918258
],
[
6.008306382602962,
3.4270339796477485,
5.545303349461342
],
[
7.265408994805101,
0.2913639625544379,
5.49463785561707
],
[
3.4772388454767618,
4.119347427627669,
7.147366633507313
],
[
4.588482111318233,
1.3511798474253933,
7.127487692918589
],
[
8.949016254663091,
4.183217426927024,
7.134639831365625
],
[
9.640171807026642,
1.1300381914083577,
7.023381244528114
],
[
0.4682813494074718,
0.4677828988519432,
1.9443924474315417
],
[
2.718112702137242,
3.526388570871389,
1.8304683340271828
],
[
5.199664999409745,
0.5330833143162835,
1.8665269337834063
],
[
7.7636034013233655,
3.550968675555934,
1.8667828852748565
],
[
2.850886909975483,
2.5296402286638897,
5.61050604957821
],
[
5.054588409678815,
5.589401604860017,
5.73949452903635
],
[
8.086397742807497,
2.49119667711094,
5.592414275311877
],
[
10.531023563642162,
5.407186161266274,
5.54546779865993
],
[
9.319323340267188,
1.2546391760823608,
0.3979711668914235
],
[
9.284201123374599,
4.6984881409560355,
0.4380146552870706
],
[
9.41136617574513,
1.5530197410268025,
3.1565199036129887
],
[
1.8362364144302,
4.4864963798655975,
3.953664535868691
],
[
6.4675813578947725,
1.355489281600619,
4.034979966181358
],
[
6.608993676901872,
4.5079073946678685,
4.251587489621593
],
[
1.471796986496026,
1.2393757763143312,
7.077339752342082
],
[
1.6082719312988907,
4.777296640848775,
7.43863317822628
],
[
6.173837616619825,
1.5601923586234843,
7.359242638413233
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6912693966405563293618847887148869345327658008212654752820649017764112109083978946201540811920930251674909599531955379301607107261003898077142332815643824 | 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 | 10562658575178526273693774695394240667252174816931518239405267347133854734530052638438476571445521620227395630104210402302528281170394279306382394987200305 | 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 | -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 |
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 | 45 | [
[
10.621049132598696,
-0.0563948944082878,
-0.0139695127266007
],
[
-0.0308238198859058,
5.730368364792039,
-0.0124249625365607
],
[
-0.0097758860579478,
-0.0168629243611507,
7.5271018691770415
]
]
| [
[
10.528087291905997,
2.962007995374593,
-0.023605480736980655
],
[
2.6434980456076915,
5.615834210425358,
7.455291392525249
],
[
5.024092410519079,
2.8610820502698613,
0.12558856167619467
],
[
8.085540978491949,
-0.005922735626543948,
0.04308856441786296
],
[
-0.029988377672816802,
2.7643322236970773,
3.7499032780308794
],
[
2.7046513350369477,
0.13968084477033163,
3.6781340256740362
],
[
5.507169239780785,
2.731769246628013,
3.9033955058268064
],
[
7.9611489782068166,
-0.06286258278410822,
3.7624670323488885
],
[
0.9665566200394744,
4.678105268339727,
0.3605264139048902
],
[
1.5900150279447387,
1.675422202961169,
0.22753694503949426
],
[
6.30783410907491,
4.520382879251558,
0.38572317120156485
],
[
6.925414116254775,
1.6253446130068336,
0.4187038109800713
],
[
3.169327799570779,
5.4953174589927745,
1.793766938998117
],
[
4.621755507721151,
2.710811110605097,
2.0240533515826984
],
[
8.46648106059829,
5.50848496902881,
1.951376940770176
],
[
10.14785725296607,
2.6412202411135537,
1.8935990768149216
],
[
1.0652060770715512,
4.55862490023412,
3.39026556665729
],
[
1.6118824328281687,
1.7801387542958864,
3.328922609992876
],
[
6.366568142258899,
4.587944514934225,
3.406802373015661
],
[
7.034441988754245,
1.6775394285887941,
3.3593142812787438
],
[
3.6667188831038344,
4.028706608876693,
4.095261169471929
],
[
4.371220088882325,
1.0749678482095633,
4.176933135412921
],
[
9.055634017064381,
3.835509335752369,
4.062278075288716
],
[
9.60430365668594,
0.9365290132090046,
4.091680791818073
],
[
0.526910179355344,
3.008567029523813,
5.5596616098126255
],
[
2.0488583018430893,
0.08315363099232241,
5.608513459607301
],
[
5.991227196226787,
2.9445874888907584,
5.831120958044595
],
[
7.4762715885060915,
0.08800937101701854,
5.614062462283757
],
[
3.5263965320602244,
3.891569650798248,
7.016678114005745
],
[
4.2508166118823825,
1.004791052454321,
7.157040068499947
],
[
8.857482805513488,
3.90976904933973,
7.148313679348948
],
[
9.71630936537265,
1.0872651912939317,
7.161503615723885
],
[
0.040500650870756605,
0.4339652991552684,
1.943474992429638
],
[
2.4057739743041093,
3.2792081490433853,
1.7033681733927815
],
[
5.383247858661843,
0.46233111132444527,
1.9649690272067086
],
[
7.9229038617824985,
3.2658982472037974,
1.9351753586985498
],
[
2.782042642080651,
2.286276458054282,
5.570639670136178
],
[
5.185284312125553,
5.232984716651631,
5.608479826722914
],
[
8.221082850671024,
2.3176740102039517,
5.529798035028399
],
[
10.350745581816126,
5.172234172113214,
5.656513693108913
],
[
4.113937774724186,
3.8585997919840604,
3.2127978884537205
],
[
1.490884495220193,
4.313520100727787,
4.2459827158007135
],
[
0.8051485542624964,
1.2786775657225402,
7.247251907353043
],
[
6.477234256650523,
1.7265240789675844,
7.057689293484988
],
[
6.709482307175573,
4.0261666482149625,
7.139831630978162
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 560631306051196487791190973704489239283937981230503524888958697174965717815998391955099386857374642740491585965770581604558834058407532706128872059660270 | 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 | 7526798572483957202938377726015139379676460430379013008750789544240052391903273528035887677424300586562042602839551111444288238536165094740189009503087496 | PO_7526798572483957202938377 | null | null | null | [
"5Hsd_0202"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:41 | 10181291068442536495296176782692784634054009849846968077353578864975580567423303328859744296200589434355690577412311533654728706117543833954778458621269121 | 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 | 10641542691330895573749648076361351516472748578653186849397786823147254672458592407870433874997896165920981149928488261994966968445443812151256604173113835 | 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 | 49 | [
[
10.847555880845208,
0.0310640398940294,
0.0446111393518665
],
[
0.0174389471397311,
6.066345808072439,
0.0007876544552844
],
[
0.0312162343634383,
0.0009433505584828,
7.4979957229252925
]
]
| [
[
0.08384893163730485,
3.0991481263089735,
0.010488796211159362
],
[
2.5672503906987885,
6.0016400536472245,
7.462187852226154
],
[
5.439064554501073,
3.0674785233080772,
0.034787869912304044
],
[
8.292351126752717,
6.015183733569344,
0.047709241160229336
],
[
0.08263699388861387,
3.134543721180137,
3.723284284353753
],
[
2.6644386638238506,
0.0832997470143808,
3.7219759034639903
],
[
5.3369969649921805,
2.936858938530133,
3.7767452834687236
],
[
8.259484892674706,
6.000166630683606,
3.8207079046516226
],
[
0.9523123002627114,
4.880287798800631,
0.3954607585687046
],
[
1.8431792352468217,
1.865943253196802,
0.361125026663773
],
[
6.457715599919009,
4.936703531335607,
0.46778730482865416
],
[
7.099225415751592,
1.8908269006793417,
0.4749191879141149
],
[
3.455079135250099,
5.638794562432926,
1.8331480148188328
],
[
4.625627876790662,
2.7685955983925044,
1.879049747213554
],
[
8.974074351421773,
5.870747719494448,
1.93434692847585
],
[
10.206889475855709,
2.6280079807242864,
1.920744407021467
],
[
1.0266237875833972,
4.9284615324148335,
3.375730954930813
],
[
1.7397705299570954,
1.900021566145386,
3.3704315860525256
],
[
6.512846329767041,
4.936692641190054,
3.3887395352573524
],
[
7.118043824372186,
1.8759623803952106,
3.3915920206565824
],
[
3.7958960493874163,
4.256102753683862,
4.156989789335027
],
[
4.4621641407905885,
1.119675833520474,
4.139619741587489
],
[
9.149463872850554,
4.203726869145764,
4.161863871396041
],
[
9.812784360545708,
1.2222602067651878,
4.220292057408339
],
[
0.623227818268358,
3.3033466538873197,
5.616630670577402
],
[
2.080804596822865,
0.2752992732983364,
5.601129171260787
],
[
6.2682370735613135,
3.533722791724823,
5.619653581571991
],
[
7.336153499359722,
0.486341632656911,
5.701631381672594
],
[
3.7960384673699177,
4.25021414302631,
7.07156953680178
],
[
4.436042384877085,
1.2652903513262783,
7.163478853980113
],
[
9.141742465733639,
4.190946014587688,
7.193146888149532
],
[
9.878586355039033,
1.2502515813800017,
7.126709059896602
],
[
0.34966003182447625,
0.42962562993251374,
1.8860507224519332
],
[
2.370349604162119,
3.4864130291121183,
1.8849768493909795
],
[
5.456531349881488,
0.652857112260254,
1.9733382130837316
],
[
8.237033859734815,
3.7303571409472656,
1.9237376696016935
],
[
2.667969990252947,
2.4523587738399697,
5.535249907741145
],
[
5.183710098034837,
5.670244603766734,
5.633801140594041
],
[
8.45687282157718,
2.6909193617764635,
5.6762686496267305
],
[
10.861138261518917,
5.492688814041793,
5.6567924069089495
],
[
3.663532331868136,
1.5959553333743992,
0.2535109299225422
],
[
3.9961986570586934,
4.630514498327225,
0.47457219620150076
],
[
9.568799455622417,
1.598316762761131,
0.5189797799103801
],
[
4.035518987897457,
4.608550735430798,
3.2538936099594857
],
[
9.566187499670269,
1.5937391178317042,
3.3305681244994556
],
[
6.907580395085151,
1.4507401086356033,
4.278883425188599
],
[
6.698574198839741,
4.412806613084893,
4.234505119681182
],
[
6.954265031972898,
1.4064592632804283,
7.104984787969541
],
[
6.840411971989053,
4.5880550209644895,
7.100380707961268
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9656014648867936382129500959448768739779603994951566157009324692985588730392729834571380219259737100520253206225325472789518622212876773722419160502233035 | 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 | 10449979074708684190883103729337413648504923429067804420030036139477287090699916519712292787434885568170498656605865776272446321811580916964360659901471725 | PO_1044997907470868419088310 | null | null | null | [
"9Hsd_00000"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:42 | 10185595118178156087899769395340541457484094285262833900355721095041138382150821463610705520161643097057550189952363899844058115574980785037121365242413114 | 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 | 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 |
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 | [
[
10.728712120789378,
-0.0051704097589369,
0.0048684047401442
],
[
-0.0028077339273316,
5.984211440936583,
-0.0420209310924538
],
[
0.0034226755709478,
-0.0538477559978296,
7.552854104781354
]
]
| [
[
10.66643004867889,
3.366102827063502,
0.03053371163520966
],
[
2.6897803051872455,
0.052923273329184894,
0.02001040903636467
],
[
5.2068495359926095,
2.808653265094175,
0.03474280897266335
],
[
8.165409966307129,
5.857859970904906,
-0.03668106241235344
],
[
0.08018941765288394,
2.795626568522536,
3.8452053317344115
],
[
2.550830270200623,
5.945419049723306,
3.7489462940120797
],
[
5.590536709389476,
3.003778551944109,
3.824236559174209
],
[
7.971517657678506,
0.07766739600599146,
3.782773221628946
],
[
0.9715073235041667,
4.985176081983997,
0.445464420547189
],
[
1.6663450146037038,
1.8171511461491063,
0.351362029855063
],
[
6.384509655651759,
4.753095311458237,
0.3413481306181211
],
[
6.997783299991525,
1.7892607924803374,
0.3850300946624671
],
[
3.4280731691507667,
5.5598590218634545,
1.866063232515639
],
[
4.554591011454661,
2.6584648411616487,
1.973059311092697
],
[
8.708050423439387,
5.690494342426511,
1.871629030088136
],
[
10.095370999502464,
2.7177250362717307,
1.8454015745596015
],
[
0.8986702248865936,
4.762536544030898,
3.3920883899987833
],
[
1.7655780651020678,
1.8080277443621688,
3.3660796841598675
],
[
6.29585374064968,
4.873846118842056,
3.3143168408279107
],
[
7.127529906360962,
1.8861314332558279,
3.2976665648910912
],
[
3.6831638982015757,
4.176235758939447,
4.148281598160695
],
[
4.331218105498165,
1.2115276259078402,
4.093459212879214
],
[
9.06701303044425,
4.189238923237666,
4.064908360980821
],
[
9.78508200856843,
1.056811454861757,
4.24845466002112
],
[
0.6439195649316412,
3.198851806130826,
5.720005777388834
],
[
2.0483111263513094,
0.26924947373588676,
5.686642149487156
],
[
6.099528124791536,
3.302640800227574,
5.762975063819421
],
[
7.350621420176034,
0.3443807884239755,
5.761690191484046
],
[
3.7082926587655844,
4.096753895258466,
7.1405077089673
],
[
4.393695737663109,
1.0307396693636441,
7.066301213943819
],
[
8.962837469880624,
4.066436319310208,
7.027414776121736
],
[
9.718352875926282,
1.1517670364576613,
7.179202783310385
],
[
0.12025559739589896,
0.4787691516255347,
2.058693756794312
],
[
2.2780473284920295,
3.513546387400025,
1.8955351654150017
],
[
5.552868648745227,
0.5061103184471653,
1.87070109915037
],
[
7.919501186066977,
3.5243796455449203,
1.8552844596685296
],
[
2.7632531767793718,
2.4102470991593727,
5.61791089637564
],
[
5.256725353588289,
5.507234720133198,
5.514462752144937
],
[
8.283293164306993,
2.458161000449214,
5.480796821549126
],
[
10.694622905279447,
5.414089928170102,
5.639432364774962
],
[
3.9978129875327544,
4.5506516634804095,
0.4570571920981179
],
[
9.518005497348682,
1.7005549546382535,
0.4701138351844192
],
[
4.0057034512596585,
1.6922972268849314,
3.2626603477045384
],
[
4.111993521942238,
4.392699899726347,
3.2743656656100866
],
[
9.719965832312697,
4.5040472159824425,
3.389441672309348
],
[
0.933683883163137,
1.5262114434684078,
7.289604586990779
],
[
6.839094591912029,
1.312693142659121,
7.035182848180564
],
[
6.577275653924016,
4.195055122440592,
7.028377263589061
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 383014524267944865180310073570477353690263226747354364649563950909249315336654214034535258462168336676572979587491990526017942320687049999939593487701269 | 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 | 3865874337625717179901884674329333912234554340105944930770195701145645830498714220454662882002145829959191131954611795422521610347793362938302878364581847 | PO_3865874337625717179901884 | null | null | null | [
"8Hsd_00802"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:43 | 10188806544032335076892161815070132564433575087619650829002080519399929987063582119116585689822024103426455458984669693368593528339196009579933713930153840 | 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 | 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 |
H4Ni8O24Sm8 | HNi2O6Sm2 | A6B2C2D | [
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
]
| [
"H",
"Ni",
"O",
"Sm"
]
| [
0.09090909090909091,
0.18181818181818182,
0.5454545454545454,
0.18181818181818182
]
| 4 | 44 | [
[
10.434227392598325,
-0.0014195928132243,
0
],
[
-0.0007496326887769,
5.722551393978717,
0
],
[
0,
0,
7.565772891177731
]
]
| [
[
0.058237515563645946,
2.9800091686872503,
0.003642963563352599
],
[
2.5515930838675174,
0.11701954240497181,
0.0026860957089876614
],
[
5.285036228836156,
2.702027884548838,
7.561428774599397
],
[
7.759247418250693,
5.5627261386920885,
7.561055623917725
],
[
0.058237515563645946,
2.9800091686872503,
3.779243482025511
],
[
2.5515930838675174,
0.11701954240497181,
3.780200349879879
],
[
5.285036228836156,
2.702027884548838,
3.7872305621671987
],
[
7.759247418250693,
5.5627261386920885,
3.7876037128488704
],
[
0.9753791027059471,
4.727886530792127,
0.33384015793075594
],
[
1.6326796236698535,
1.8657094785005859,
0.33373477473833335
],
[
6.092398668672013,
4.5433810512362545,
0.36589839122104645
],
[
6.949427224023277,
1.681307985132565,
0.36619132181331554
],
[
3.0949229864876897,
5.62460699844556,
1.8914432227944327
],
[
4.707156830560902,
2.7064552391345114,
1.8914432227944327
],
[
8.335398329574272,
5.566905240547347,
1.8914432227944327
],
[
9.948175188424878,
2.7632796239002144,
1.8914432227944327
],
[
0.9753791027059471,
4.727886530792127,
3.449046287658108
],
[
1.6326796236698535,
1.8657094785005859,
3.4491516708505334
],
[
6.092398668672013,
4.5433810512362545,
3.416988054367818
],
[
6.949427224023277,
1.681307985132565,
3.4166951237755505
],
[
3.594856542348356,
4.082352398222249,
4.0996378238775755
],
[
4.222662176520915,
1.0867886102162694,
4.15336863447359
],
[
8.81857963512607,
3.946597493082285,
4.152564334029357
],
[
9.445333114302981,
1.2205315773170868,
4.098617467865266
],
[
0.547488453324288,
3.08629004976418,
5.674329668383298
],
[
2.058401960937592,
0.22420046890530645,
5.674329668383298
],
[
5.641038135559047,
2.985103737367928,
5.674329668383298
],
[
7.402322142142221,
0.12274651462094527,
5.674329668383298
],
[
3.594856542348356,
4.082352398222249,
7.24902151288902
],
[
4.222662176520915,
1.0867886102162694,
7.195290702293007
],
[
8.81857963512607,
3.946597493082285,
7.1960950027372395
],
[
9.445333114302981,
1.2205315773170868,
7.250041868901331
],
[
0.17318310253860209,
0.49870326553870464,
1.8914432227944327
],
[
2.4355730537107148,
3.358901061374419,
1.8914432227944327
],
[
5.369308105376654,
0.5003870322666948,
1.8914432227944327
],
[
7.673489865562636,
3.3621552516140385,
1.8914432227944327
],
[
2.736991619483146,
2.402092689519023,
5.674329668383298
],
[
5.195659738959376,
5.330849118504452,
5.674329668383298
],
[
7.846248573837491,
2.468931282967478,
5.674329668383298
],
[
10.302397617829845,
5.262802697617994,
5.674329668383298
],
[
4.349263534373968,
4.405689089931971,
0.2515419368449926
],
[
8.690830698720033,
1.5458221471447189,
0.25159468756797243
],
[
4.349263534373968,
4.405689089931971,
3.5313445087438726
],
[
8.690830698720033,
1.5458221471447189,
3.531291758020893
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8982060293702033827696098761832568206612180113020358961219296034542612014330819690285053831553212570974519729422164015014735912382388967706776086056937852 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -289.7114 | 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 | 2025-04-17T00:29:09 | 2256738339620341493975718473655620605192572500816915454442913711241236895379456438904298051607687562960344295181857856399016774161247237291256700846790454 | PO_2256738339620341493975718 | null | null | null | [
"4Hsd_0020"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:42 | 1019408161709110985314251041761316257036583113529999024943538901677334829565242798460450148015955776407882260848147076276263958492641210790825047695099756 | 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 | -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 |
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 | 49 | [
[
10.787242388755454,
0.0901731497775817,
-0.0535329869715428
],
[
0.0507241651342019,
6.038504042479985,
-0.0044668687434847
],
[
-0.0376769377739927,
-0.0055391424781369,
7.54848193102808
]
]
| [
[
10.67646988462418,
3.3781317887757703,
-0.06815298178139256
],
[
2.6420298632893666,
5.97533210606597,
-0.016678974218135748
],
[
5.402610298243544,
3.010374260715191,
7.420511426156208
],
[
8.65923683232542,
0.017739799941560754,
-0.2336585421715501
],
[
10.769160397341413,
3.146457928808356,
3.778312184077493
],
[
2.529081968235972,
6.048075980388688,
3.7429929884690125
],
[
5.35380236500232,
3.0321480740280613,
3.6899701115924812
],
[
8.316115606857501,
0.08823124815799435,
3.7535554214836977
],
[
0.9465660567313663,
5.0024328316473206,
0.4343654442050771
],
[
1.7333149047881335,
1.7975456507855805,
0.30642884805827675
],
[
6.234960523553887,
4.833115871982618,
0.3051006431600508
],
[
6.9987732004012315,
1.9413785555673533,
0.43926100022140363
],
[
3.549128474456863,
5.552919080088627,
1.8760032292515871
],
[
4.5086412819262325,
2.5720875461211508,
1.7904870549830354
],
[
8.63060200499652,
5.863311504454117,
1.8196413610291071
],
[
10.362773650887869,
2.9329049974162382,
1.8505607711092886
],
[
0.9387759838601973,
4.928615241106911,
3.371120071836115
],
[
1.7639695315853734,
1.8867467913671967,
3.400855499121159
],
[
6.381100965051016,
4.804780347610351,
3.357488626226822
],
[
7.02435271155378,
1.861398207882909,
3.342572652516373
],
[
3.7317893236419786,
4.232668573777033,
4.098651184300673
],
[
4.382564174455784,
1.1869453064143283,
4.0714253747881415
],
[
8.966658912715433,
4.241076694659664,
4.120078758384665
],
[
9.837629094945873,
1.269171493402644,
4.134734379565793
],
[
0.5657889123052345,
3.342762877515731,
5.697717925063919
],
[
2.085017863493501,
0.3075035256946546,
5.647365039106476
],
[
6.111618302262452,
3.3636053072550256,
5.555289737006678
],
[
7.312208379665731,
0.4539446371828226,
5.604302954745825
],
[
3.6678176790076686,
4.186231339196471,
7.085684891713752
],
[
4.314988878552201,
1.1756939297545612,
7.136788973164048
],
[
8.797030615617542,
4.118647464635586,
7.221398550689411
],
[
10.003579176938775,
1.411134492793706,
7.077265591617937
],
[
-0.043863776305686844,
0.5301876452595552,
1.9655311652454028
],
[
2.1631178158320865,
3.5455949254278147,
1.890012812035351
],
[
5.690053690185582,
0.5018535627118232,
1.842449240472609
],
[
8.240157194528221,
3.5996038487816304,
1.858942944699229
],
[
2.61749787527406,
2.501258360952138,
5.560474490205289
],
[
5.271947777431823,
5.49667127744615,
5.625913055008487
],
[
8.452239728497416,
2.5823605548836017,
5.632510570280924
],
[
0.020634070185480104,
5.5846561659788945,
5.605229953238525
],
[
4.036998810119023,
1.6140599941909177,
0.44872179649851945
],
[
3.9894041835299396,
4.4475921325874666,
0.4649013038077182
],
[
3.900955889887107,
1.50289459220172,
3.249544576350583
],
[
3.9114574980732737,
4.6575117243592095,
3.180373692909422
],
[
6.817525430350965,
1.4612865167883364,
4.2453955116622195
],
[
7.084566267904898,
4.512234820324604,
4.00513002417455
],
[
0.8198137894964187,
1.524528825247998,
7.404965358022232
],
[
7.061270588009567,
1.2836729746396505,
7.231269958103194
],
[
7.09917952545321,
4.813354595760264,
7.416289978231233
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12286493933608333244015757846633175068937023309128424117259813465294294016521749672854169620156372641979378314996708333251718795174045259328868319384152351 | 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 | 11197959179232890850809575506620269034274463058687838852042437998354146337751521813572460576736435749609441519872515748877380586292334087706821953251041402 | PO_1119795917923289085080957 | null | null | null | [
"9Hsd_00484"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:41 | 10195316819800281501659015909418389115942572217853820906807857961135276948271591277189895639999738904888831204522721511343069126059777726396032421375464182 | 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 | 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 |
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 | [
[
10.64680009878063,
0.0129821596076695,
-0.0536854010273184
],
[
0.007058956966354,
5.922602611286222,
-0.0029333114754151
],
[
-0.0380618506924449,
-0.0035899192847106,
7.543325228834381
]
]
| [
[
10.622454397027823,
3.158504047092467,
-0.011828439653740282
],
[
2.643577151813278,
5.8607207093995095,
0.0017047786925645687
],
[
5.55899505607265,
2.9672104526601775,
7.428072725792866
],
[
7.874310385168671,
5.77222718450156,
7.45715229605296
],
[
0.04802228292192813,
3.070057849997541,
3.7998144340109374
],
[
2.5706359106172054,
0.1418515595858734,
3.7893711491150515
],
[
5.263937064622815,
2.7423406135178285,
3.671552605920561
],
[
7.987830061638082,
5.844958500656904,
3.7280310005559145
],
[
0.9531289481406573,
4.861260078574847,
0.43142861736364485
],
[
1.6304893985143405,
1.8154890767390448,
0.3694383710285561
],
[
6.230440706717815,
4.806826744678353,
0.3954354521345359
],
[
7.138092451424655,
1.8027548823617392,
0.3359332051518644
],
[
3.430158048137681,
5.579627302967962,
1.8979782493406865
],
[
4.577511923092276,
2.6515656717907894,
1.7217056999421532
],
[
8.56329199738301,
5.757499773359934,
1.8257709305267047
],
[
10.124459756568033,
2.792773413626799,
1.8728438230270645
],
[
0.9697601986393368,
4.874279614044477,
3.4196542577628244
],
[
1.6752418423950954,
1.9264602284510293,
3.3889560196427517
],
[
6.339787407265492,
4.6982474788508,
3.3439464406114503
],
[
7.0845515128013625,
1.8178239256558695,
3.309151624403585
],
[
3.7294436663821093,
4.176828854344035,
4.091622573300563
],
[
4.323876770654576,
1.0993985931964214,
4.228189889961417
],
[
8.967395096520285,
4.090293874163527,
4.108236146935687
],
[
9.62583708948884,
1.2434852525943214,
4.07780375832586
],
[
0.5944532149801967,
3.216616656491975,
5.6934700588232605
],
[
1.9008445861858982,
0.39056907663281215,
5.7280083531825685
],
[
5.95582645144788,
3.321809085988874,
5.499901070490683
],
[
7.409374667088925,
0.1966936141424687,
5.585201342137097
],
[
3.640742136238871,
4.1661225605961345,
7.088786114976104
],
[
4.230344385852223,
1.255518788404981,
7.161094698402964
],
[
8.897387828823664,
4.096737347128253,
7.090313282384815
],
[
9.648418003334935,
1.2480809029251594,
7.1436562010185725
],
[
0.11792258183800416,
0.47567342364384735,
1.9428916742923221
],
[
2.303188866447042,
3.5289051430646317,
1.9073401894322053
],
[
5.623582892163676,
0.5534516330747854,
1.8979297777040767
],
[
7.946070245945324,
3.5151271674272184,
1.8068519127388831
],
[
2.7717095804385745,
2.4996667876589385,
5.486881387024488
],
[
5.232795855403121,
5.5496048077699465,
5.724150956316802
],
[
8.049963825365023,
2.491103057252577,
5.608059543765338
],
[
10.461564281073692,
5.361750684298118,
5.596733963899526
],
[
4.0486204098367775,
1.7344649171433635,
0.4931058297776629
],
[
4.16023399092005,
4.292709970378401,
0.40887119747789874
],
[
8.946994075618562,
1.5108996766992928,
0.21873060332375566
],
[
4.017489226389547,
4.635151561237023,
3.247232280035327
],
[
8.965377456511682,
1.6241851488019328,
3.435984840025158
],
[
6.515369372490573,
4.217792928609574,
4.211033424910074
],
[
1.2410015666102112,
1.44934762016909,
7.053704037005262
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6747395530033869536585572347494352419191908199296282429997115266971963528808482923123150821667159140735774862981914108865346673084190092267766251960836852 | 1 | VASP | DFT-PBE+U | null | [] | null | [] | null | null | null | -301.7551 | 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 | 2025-04-16T22:24:30 | 7316816241985834919913733906626225097998889859885323809036338009143626871240652706206169270377291402747780878218372442086356341135103034625271959963174219 | PO_7316816241985834919913733 | null | null | null | [
"7Hsd_00118"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:42 | 10221819358849798853094223627711217605405812326329827212696717160992353724838317759162864322630288892852469077235392122348698158712176845701213786637658384 | 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 | -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 |
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 | [
[
10.739698207737872,
-0.0090920914120679,
0.0411038091423633
],
[
-0.0049182589705425,
5.897398726423592,
-0.01488011955999
],
[
0.0292908040254892,
-0.0194299170569418,
7.5131897447405
]
]
| [
[
10.599398013084656,
2.864068571138407,
0.07562135226482081
],
[
2.6948742713531355,
0.22504240899949102,
0.06322642684591633
],
[
5.312670167228056,
2.864838790748508,
-0.0012089787677298132
],
[
8.399075765049627,
-0.03425084293919546,
0.14496782106449255
],
[
0.1805176239555965,
2.9722074866458894,
3.840953179569739
],
[
2.6378075225427984,
0.0362154179299113,
3.7331749981921325
],
[
5.484732252708495,
2.854564377712039,
3.810537511151478
],
[
7.85717555715718,
-0.017389494906103024,
3.8772318274545636
],
[
1.0739496487748772,
4.741222707784117,
0.34806901828242
],
[
1.6904087989835053,
1.8954844079195554,
0.4212585657384445
],
[
6.297322494946334,
4.646005787120378,
0.39597721214867354
],
[
7.011166022124577,
1.739356293442048,
0.383999620888258
],
[
3.374180857075939,
5.552154728225922,
1.8499191782948785
],
[
4.792067181123507,
2.772484263066061,
2.0056408992198675
],
[
8.77312883433004,
5.5763102041087675,
2.0223783883822297
],
[
10.015936739546275,
2.6155639962991164,
2.0464178524010377
],
[
0.9496557321498763,
4.797796760117886,
3.2900766637128536
],
[
1.7147106925826392,
1.7909243767812557,
3.39084249671386
],
[
6.267210989356701,
4.683477673893616,
3.3636540929375207
],
[
7.122090622937398,
1.7943988866385159,
3.3790886575607932
],
[
3.6769949936409585,
4.15007729507644,
4.128700448067013
],
[
4.45824089426881,
1.197683411127139,
4.137540609131011
],
[
9.095898142421756,
4.168407883285189,
4.185640254454389
],
[
9.663525564127566,
1.190050254777418,
4.182284063435734
],
[
0.7345236607136874,
3.2901101306609664,
5.726064718679767
],
[
2.1449747908669745,
0.21273017635254013,
5.66206036868977
],
[
5.99124463389699,
3.1494107713526835,
5.601816818063258
],
[
7.3841498609653735,
0.22493190348796288,
5.8608380614720685
],
[
3.748488879168353,
4.075462221954992,
7.123624175754857
],
[
4.462492090427219,
1.1012063693739966,
7.155705504846014
],
[
8.997409396281187,
4.005540120874098,
7.159975548143328
],
[
9.847457217922344,
1.1161912617369882,
7.047591075740244
],
[
0.2415226240007918,
0.5268241912811794,
1.7939814877770885
],
[
2.4562984652877424,
3.3554448713786105,
1.9504708322070372
],
[
5.459316992775752,
0.5522960536339117,
1.951951107255159
],
[
7.87616058731365,
3.4224115685920444,
1.8556939386892468
],
[
2.819092616009877,
2.350028865758402,
5.624572313442794
],
[
5.1880074130810225,
5.457792795083897,
5.567544500860853
],
[
8.221602336837462,
2.4577547087323097,
5.640844141482359
],
[
10.716566814777192,
5.458152003852219,
5.58814403357503
],
[
3.9402879472277177,
4.571273808717597,
0.4599324830741389
],
[
4.236590022512455,
4.367074839636531,
3.3376028071126553
],
[
9.380593252825042,
1.5785999211584203,
3.301910897720211
],
[
9.482690400650633,
4.526948737983595,
3.3367729940073145
],
[
1.4129915745030104,
4.2421824567863595,
7.044811477778136
],
[
6.85171031041877,
1.1307236224561896,
7.092524824954228
],
[
6.918328394977237,
4.660508749582991,
7.115583818386621
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3057157314571350214878541786512866052221612379821761603224505040243935251546924244067536890525707599179515145995861197155304567051895851207374497105481718 | 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 | 2234031423826361955413521907531899944625275986304532710969463146377985767431151778509800969951035249580060074764523940182575354205580362391873291857024314 | PO_2234031423826361955413521 | null | null | null | [
"7Hsd_00569"
]
| [
"DS_r1sl5dye35kg_0"
]
| 2024-02-01T18:31:42 | 10235434416497624908375871777004049434613542504630149740720874708572049991862214718107280748273704680796990547865556371761346746562270012761404048462762909 | 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 | -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 |
End of preview. Expand
in Data Studio
Cite this dataset
Yamauchi, K., and Hamada, I. Hydrogen-induced insulating state SmNiO3. ColabFit, 2024. https://doi.org/10.60732/b834b71f
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_r1sl5dye35kg_0
Dataset Name
Hydrogen-induced insulating state SmNiO3
Description
A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3.Configuration sets include sets for apically and side-bonded hydrogen atoms for 1-9 hydrogen atoms.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Kunihiko Yamauchi, Ikutaro Hamada
Publication
https://doi.org/10.48550/arXiv.2210.07656
Original data link
https://doi.org/10.24435/materialscloud:4w-qm
License
CC-BY-4.0
Number of unique molecular configurations
3318
Number of atoms
156419
Elements included
H, Ni, O, Sm
Properties included
energy, atomic forces, cauchy stress
- Downloads last month
- 4