Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000242175399006934434262
|
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| 2025-04-16T21:12:41
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -4.070429
|
[
[
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1.55261609
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[
0.89862352,
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[
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2.05001496,
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[
0.1534779,
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]
] |
[
[
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[
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],
[
-0.00000476736006243049,
-0.000010876917374165524,
0.000010641230937305368
]
] | true
| null | null | null | null | null | 2.908657
| 1.748088
| null |
CO_1272505729543997960958606
|
1272505729543997960958606735886258917403471174667419526864333895694916943251556479942448613970671270765406979897058289290906534696490933139235746068346654
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[
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[
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0
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[
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3.55995473
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] |
[
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[
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[
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2.3859173270349223,
0.2251299351455715
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2142",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2142"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000128017585263602718343
|
10001280175852636027183432288803337586536829305900504437807424134933382944573359446575504402275131042516660907342363999274239062286278216609439007730698616
| 2025-04-16T20:04:36
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.918519
|
[
[
0.00000373,
0.00000325,
-0.00001807
],
[
0.00000372,
0.00000325,
-0.00001807
],
[
-0.00000373,
-0.00000325,
0.00001807
],
[
-0.00000372,
-0.00000325,
0.00001807
]
] |
[
[
4.2965053093069083e-8,
4.269041022036427e-7,
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],
[
4.269041022036427e-7,
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-0.000005406444288105626
],
[
-0.000006204030564301906,
-0.000005406444288105626,
9.406148303999284e-7
]
] | true
| null | null | null | null | null | 0.000019
| 0.000019
| null |
CO_6756762091797171897760634
|
6756762091797171897760634802810523443550307141857472899540274811630783746978891741273504060186679691861146001767693337914154314877317999522379347082980330
|
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|
[
[
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[
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4.52845522,
0.13452841
],
[
0.15332287,
0.1344574,
4.53084694
]
] |
[
[
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0.0186028872916602
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[
2.2610402176393323,
2.2609627592266426,
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[
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0.06396363947309798,
2.3607212141704346
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[
0.07347380345565489,
2.332008159473098,
2.3512834941704344
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_2209",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000163828278636883538180
|
10001638282786368835381801394785757293900376396177120417324995895700601706337064663540744963803489502440257802696653154051248991537820674900067953637620916
| 2025-04-16T22:03:29
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.676477
|
[
[
-1.311506151e-22,
1.1342755900000001e-22,
-6.6461460340000005e-25
],
[
1.311506151e-22,
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6.6461460340000005e-25
]
] |
[
[
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[
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0.000010889243190466773,
-0.000008655777228046724
],
[
0.000024318745962561002,
-0.000008655777228046724,
0.000011529433778919898
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_2241648760874448162562932
|
2241648760874448162562932898461261484537573917551150198600941557863740979476261714469599557856152899688634887059895907984819949658713431726534891586577531
|
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|
[
[
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[
0.40693918,
3.22346505,
-0.18384838
],
[
-0.50102108,
-0.18384411,
3.22354006
]
] |
[
[
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0.056361290000000036,
1.42920022
],
[
0.20346959,
1.611732525,
-0.09192419
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_972",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000148945309982504688401
|
10001489453099825046884016739918433131232435752843236842334326777013366452672160017118218602118116257495737097935865947495787207018156387694264265214146615
| 2025-04-16T17:18:25
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.713124
|
[
[
4.984609525e-25,
-5.538455028e-26,
-6.6461460340000005e-25
],
[
-4.984609525e-25,
5.538455028e-26,
6.6461460340000005e-25
]
] |
[
[
0.000008603150978864178,
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[
-0.000019902570377982902,
0.000008996794076143656,
0.00001591912288276722
],
[
-0.000024893396243349083,
0.00001591912288276722,
0.000008585460861347123
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_8550355600282640307897649
|
8550355600282640307897649761880592172914133073609162215681400765208923458582514779317339813503643505017774996131249461598845451264008957200301411252858113
|
8550355600282640307897649761880592172914133073609162215681400765208923458582514779317339813503643505017774996131249461598845451264008957200301411252858113
|
[
[
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0.29019852
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[
0.20296017,
3.57398859,
-0.10432898
],
[
0.29019852,
-0.10432898,
3.57398859
]
] |
[
[
0,
0,
0
],
[
2.0335736399999997,
1.83630989,
1.879929065
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_625",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000459142539243679665741
|
10004591425392436796657414846093784050549826343635436307651195171329510652932871312283047514575512581473208202170409125043494220408724290950131510943758055
| 2025-04-16T21:52:07
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -1.158724
|
[
[
0,
0,
-0.00016087
],
[
0,
0,
-0.00016087
],
[
0,
0,
0.00016087
],
[
0,
0,
0.00016087
],
[
0,
0,
0.00016087
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[
0,
0,
-0.00016087
],
[
0,
0,
-0.00016087
],
[
0,
0,
0.00016087
]
] |
[
[
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0,
0
],
[
0,
0.00030099015819467573,
0
],
[
0,
0,
0.00015834733503618739
]
] | true
| null | null | null | null | null | 0.000161
| 0.000161
| null |
CO_9558496863061675307244083
|
9558496863061675307244083467880756727102071366596467402777843008906549795565644427872256702295908831702558413709489059502458550371306269414648025186828810
|
790568537133829809866108522108393498556911672031442375297580808335656844796572029644097613611030231117017691492078713783729224875719795728309319329291782
|
[
[
6.15057347,
0,
0
],
[
0,
2.32087954,
0
],
[
0,
0,
9.38022008
]
] |
[
[
0,
0,
0
],
[
3.075286735,
1.16043977,
0
],
[
0,
0,
4.69011004
],
[
3.075286735,
1.16043977,
4.69011004
],
[
0,
1.16043977,
7.035143391691617
],
[
3.075286735,
0,
2.345076688308385
],
[
0,
1.16043977,
2.3451157100239177
],
[
3.075286735,
0,
7.035104369976083
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3774",
"EverythingNoShear_structure_3774"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000527527090964165582100
|
10005275270909641655821001202904202473742660313708335734685008692386679379800488090537123387864051650113042567054560322450407433906228250515781580876009610
| 2025-04-16T17:57:37
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 0.792977
|
[
[
-6.50211058,
0.39958063,
3.088472
],
[
6.50211058,
-0.39958063,
-3.088472
]
] |
[
[
0.00008864268177043729,
-0.000011918051495975415,
-0.00004894400505799133
],
[
-0.000011918051495975415,
0.0001250423872523889,
0.000008104512495696191
],
[
-0.00004894400505799133,
0.000008104512495696191,
0.00001777041452262046
]
] | true
| null | null | null | null | null | 7.209422
| 7.209422
| null |
CO_5754121397897690491163780
|
5754121397897690491163780439203583513193912473006152046387882221181794853227654948490450502621095445388039542140773529325395120769292315336900996089335732
|
5754121397897690491163780439203583513193912473006152046387882221181794853227654948490450502621095445388039542140773529325395120769292315336900996089335732
|
[
[
5.26109782,
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0.07696318
],
[
-0.13784868,
3.12285708,
0.1457821
],
[
-0.00090046,
0.0935697,
3.12761307
]
] |
[
[
1.4066633992698376,
2.996591732386309,
0.6886560968958416
],
[
2.7650794342697202,
1.6734251693690068,
3.1402840671957124
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_614",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_614"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000580060806771488219207
|
10005800608067714882192077919119313395936353608970659588588414865625779234028660871592385680277297074358420049861485409560805814037126361549167048646721664
| 2025-04-16T22:03:29
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -11.686457
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.01568291
],
[
0,
0,
0.01568291
],
[
0,
0,
0.01568291
],
[
0,
0,
-0.01568291
]
] |
[
[
0.000007605628586982381,
0,
0
],
[
0,
-0.000005748294803929635,
0
],
[
0,
0,
-0.0000018873730907325585
]
] | true
| null | null | null | null | null | 0.015683
| 0.007841
| null |
CO_2344313821232687607571103
|
2344313821232687607571103978554216063249227836927692029552685282618250247580208580913152506524504588193561112416339168758088889990639894330994980544858849
|
13109250038423171699941325221513236759535075117585799714914559934021458569352039419909586177007914918914677611632733711208694942852118901396250707033714600
|
[
[
6.24591767,
0,
0
],
[
0,
5.5188656,
0
],
[
0,
0,
5.41779027
]
] |
[
[
0,
0,
2.708895135
],
[
3.122958835,
0,
2.708895135
],
[
3.122958835,
2.7594328,
0
],
[
0,
2.7594328,
0
],
[
1.5614794175,
0,
0.0077377422415167004
],
[
1.5614794175,
2.7594328,
2.7011573927584833
],
[
4.6844382525,
0,
5.410052527758483
],
[
4.6844382525,
2.7594328,
2.716632877241517
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"VolMin_structure_718",
"Everything_Spg_1_to_10_all_vol_",
"EverythingNoShear_structure_718"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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PO_1000563685716917135450458
|
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| 2025-04-16T18:07:48
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.002999
|
[
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0.02951307,
0.00404314
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[
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0
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[
0,
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0
],
[
0,
0,
-0.000008477407395244806
]
] | true
| null | null | null | null | null | 0.194284
| 0.194284
| null |
CO_4742230690134959999059681
|
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|
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|
[
[
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0,
0
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[
0,
5.39168049,
0
],
[
0,
0,
10.34236317
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] |
[
[
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5.428536102741369,
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[
6.425402869046533,
1.0078514137894985,
1.9332683682094338
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] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3392",
"EverythingNoShear_structure_3392"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000610828534479149018696
|
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| 2025-04-16T20:58:52
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.97092
|
[
[
0.00027595,
0.00011462,
0.00027048
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[
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0.00027048
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[
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0.00011462,
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[
0.00027595,
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[
[
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0,
0
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[
0,
-0.0000013231241783150032,
0
],
[
0,
0,
-0.0000020792569111289873
]
] | true
| null | null | null | null | null | 0.000403
| 0.000403
| null |
CO_3822475965381987292777716
|
3822475965381987292777716858330283234326004572526648860136932388757453665037635034455508380105750476274675541854564790970053622311525660346282254808327924
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|
[
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0,
0
],
[
0,
4.45780618,
0
],
[
0,
0,
4.57797465
]
] |
[
[
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3.3433311869394933,
1.144437444971298
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[
3.4342254135007217,
1.114474993060507,
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[
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3.433537205028702
],
[
1.1446653064992784,
1.114474993060507,
3.433537205028702
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"IntMin_structure_382",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_382"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1000758657815679516870253
|
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| 2025-04-16T17:52:48
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.044406
|
[
[
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8.88046797,
0.55695367
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[
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[
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[
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[
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2.52023305,
-0.73870975
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[
-0.73820045,
-2.21810352,
-0.30291525
]
] |
[
[
0.00009692270859218798,
0.0000023032291477306576,
4.657086079485027e-7
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[
0.0000023032291477306576,
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[
4.657086079485027e-7,
-0.000004188116817856327,
0.00004167698970701427
]
] | true
| null | null | null | null | null | 9.8362
| 5.254784
| null |
CO_5270784797773987718145969
|
5270784797773987718145969906910769507368187624452411286798970875525273206396204847886424381199066804013423952887807816916241915019227751014955315024890027
|
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|
[
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[
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4.6742087,
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[
0.00920434,
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5.02142844
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[
[
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[
1.824519460072085,
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[
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[
3.6844775706782644,
0.6882958742740415,
1.248367836502096
]
] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2802",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2802"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1000849718812841883910132
|
10008497188128418839101328873594520968736465747463522864617237793582753255766932847939396150160164051853517552481937710306065161183249467365777969166306290
| 2025-04-16T18:18:40
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.903429
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
0.0000010736354762350846,
0
],
[
0,
0,
-0.000004962399354130335
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1037711746267508653399044
|
10377117462675086533990445717600685337905799437549749028931089004461307232882239612011986943918897785716154259790802312205267256753103136614912395285394495
|
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|
[
[
4.83387007,
0,
0
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[
0,
3.77369702,
0
],
[
0,
0,
5.02223823
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] |
[
[
0,
0,
0
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[
0,
1.88684851,
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[
2.416935035,
0,
2.511119115
],
[
2.416935035,
1.88684851,
0
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"VolMin_structure_351",
"Everything_Spg_1_to_10_all_vol_",
"EverythingNoShear_structure_351"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001679432153388810084699
|
10016794321533888100846998472105527937325558709693521427716516617229914000982644795213789170954921030526419262807207500349766194336457972889943345316146443
| 2025-04-16T17:35:02
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 7.460429
|
[
[
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0.00055013
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[
0.00006009,
0.00089947,
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[
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[
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[
0.00016083,
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0.00037247
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[
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[
0.0000975,
0.0005343,
-0.0007295
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[
0.00000625,
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0.00081777
]
] |
[
[
0.00004570697456048997,
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[
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0.0003149327600789235,
-0.0001243545373603234
],
[
0.00013725290808611163,
-0.0001243545373603234,
0.00025255889774527173
]
] | true
| null | null | null | null | null | 0.001105
| 0.000757
| null |
CO_4262120799926303564681023
|
4262120799926303564681023365924837890320181169815012328492458697197504776131068262508374308406939498449192944162320688337173752755050974414684361745962174
|
1941374487404230258768650421083933412001555493222309657336190299046313104217692104286621242801372917764594159245939595790666784909366697158895990137660901
|
[
[
7.02672267,
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[
-2.33641877,
5.14914118,
2.36081017
],
[
-1.02849863,
2.34994403,
5.17295079
]
] |
[
[
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5.65772163754157,
6.100263193408255
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[
4.684652142290237,
1.7989919362223166,
4.351952315983754
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[
1.759751549706233,
4.801593589393286,
5.721649229227909
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[
1.1712585647112117,
2.6551199843706006,
4.730566280164099
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[
3.4422113217416754,
1.0520921456604164,
1.954780869741876
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[
0.5173008578611936,
4.054669549290412,
3.3244665719944932
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[
-0.07113641530108339,
1.908119167658748,
2.3333485148266866
],
[
4.030648594903953,
3.1986425272920784,
2.945898926909683
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_3114",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001813991101687362927181
|
10018139911016873629271810035048498042369183526937922938147293587903280681734139614988289234609144451753726343131864637775640269172512112714282837785360469
| 2025-04-16T16:20:54
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -3.768638
|
[
[
-0.78608104,
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0.02506787
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[
0.67791109,
2.68599519,
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[
3.99976684,
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2.83290102
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[
1.49860932,
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1.2350462
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[
-1.5528116,
1.81151757,
-1.742012
],
[
-3.83739461,
4.6980777,
0.31912219
]
] |
[
[
0.00003492346692819276,
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0.00001569363524081119
],
[
-0.000018110262677642053,
0.000042881990180561105,
-0.00003139893403851427
],
[
0.00001569363524081119,
-0.00003139893403851427,
0.00003761677465932311
]
] | true
| null | null | null | null | null | 6.322313
| 4.19171
| null |
CO_6670558187188214379978758
|
6670558187188214379978758784828848738486187931112789764867302985622770927733038933578809909660196205202228937017782901350490244070505287086186943515682653
|
6994736933893044992098270887294600868863511208312915624907736146931634027828339010455384488561100512599456267350189371572937755099282750068622203490925221
|
[
[
5.42679308,
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0.4466706
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[
-2.26545268,
4.41009305,
0.1166625
],
[
0.14467507,
0.04948951,
6.12106845
]
] |
[
[
0.0027172362613166546,
0.9899775859690967,
5.740964343310641
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[
2.8644899135127813,
3.984594051005679,
3.514102519264444
],
[
2.436271930853762,
1.4246778938612081,
1.9413855200607721
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[
2.902975808881622,
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5.174656203503763
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[
0.4673145486496372,
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4.7011154650972315
],
[
1.0717057054512815,
2.653650754615498,
1.0220092499503322
]
] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2618",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2618"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001810897675330625172545
|
10018108976753306251725457557107909462322933293916957742741609248133730688858028377877255263511061049686577928688530553666877851592250460616415111849521847
| 2025-04-16T17:31:19
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.002786
|
[
[
1.027937253e-22,
-1.8148409440000002e-21,
0
],
[
-1.027937253e-22,
1.8148409440000002e-21,
0
]
] |
[
[
0.000002699423891557959,
0,
0
],
[
0,
0.000002699423891557959,
0
],
[
0,
0,
0.00005672201976922989
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1881675364271447220836797
|
1881675364271447220836797772435108008640709440171402857845639556742817620376582236297272565008876429089892910838632865308577056988201673105368004146422880
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[
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[
0,
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0
],
[
0,
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2.65150782
]
] |
[
[
0,
0,
1.32575391
],
[
2.12370816,
2.12370816,
1.32575391
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"RandSPG_structure_118",
"Everything_Spg_1_to_10_all_118",
"EverythingNoShear_structure_118"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1001740681645321764737016
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| 2025-04-16T22:03:29
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.467892
|
[
[
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[
1.329229207e-24,
8.861528045000001e-25,
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]
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[
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0.0000687956515830381,
0.00008246431960171341
],
[
0.00007677085598123514,
0.00008246431960171341,
0.000039654017054393634
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3982611491529034193211021
|
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|
398261149152903419321102171849023336477875758933208518296081269491101773722389585773059131757104452121363457062301130360273014750987313407454744129970513
|
[
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[
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[
[
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0
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[
1.5142784449999998,
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1.0455086699999998
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_661",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1001980787379986598792456
|
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| 2025-04-16T18:47:00
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.891018
|
[
[
0.0000185,
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0
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[
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0
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[
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0
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[
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0
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[
[
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0
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[
0,
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0
],
[
0,
0,
-0.000004130449605875485
]
] | true
| null | null | null | null | null | 0.000031
| 0.000031
| null |
CO_2567005021479339636418045
|
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|
[
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0
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[
0,
7.23399702,
0
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[
0,
0,
6.6970067
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] |
[
[
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[
5.106540023101922,
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5.022755025
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[
1.7020726081019224,
1.8086704113694931,
5.022755025
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2251",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2251"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002053239602851428721535
|
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| 2025-04-17T18:48:22
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -7.539241
|
[
[
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[
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[
0.28139292,
0.10066161,
0.10509736
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[
1.75613125,
1.81410891,
1.46465478
]
] |
[
[
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[
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0.0000036515659313243205
],
[
0.00001369631929683785,
0.0000036515659313243205,
0.000024197096700348902
]
] | true
| null | null | null | null | null | 3.895107
| 2.487602
| null |
CO_7309467128676732542220771
|
7309467128676732542220771633665208252610526335797519463659067711823624396247262004070271867663657748907256782857663221260998771894637687853160406451937784
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|
[
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[
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[
-0.2862961,
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7.47649497
]
] |
[
[
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[
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[
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[
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[
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[
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7.075480694192393
],
[
2.4231017055449025,
2.1743534855330573,
3.6288924978526276
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_4157",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_4157"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002004234110913137932860
|
10020042341109131379328601379230027607651249064491222985516586320205255668129185671236580043378202395801403361483082371419577027293432268896907145194490462
| 2025-04-16T19:07:32
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 1.299144
|
[
[
0.00000109,
0.00124972,
-0.00080538
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[
-0.00072321,
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0.00046591
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[
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0.00000848
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[
0.00087564,
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0.00033099
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] |
[
[
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[
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0.00016482746933953825,
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],
[
0.00009015923244400815,
-0.00017898280452864653,
0.00018539612464888022
]
] | true
| null | null | null | null | null | 0.001487
| 0.000955
| null |
CO_7765786844068802829845730
|
7765786844068802829845730150111079981068621721714622088181839843662396290552315993547996109406435303410195345492417497153002329818015047393415043706956631
|
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|
[
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[
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4.55364803,
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[
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4.5668145
]
] |
[
[
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0.40219204611180004
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[
1.3048410019894285,
1.4144467046774287,
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[
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[
1.1405250765995212,
-1.2061099216575388,
1.7165205727093857
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_2487",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002011471017789170962626
|
10020114710177891709626263243238586115144620620927209166063132474323210543779124411844470850657764570000732004287539345663433602461102503880583393228777374
| 2025-04-16T20:11:54
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -11.759275
|
[
[
0,
0,
-0.00010056
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[
0,
0,
-0.00010056
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[
0,
0,
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[
0,
0,
-0.00010056
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[
0,
0,
0.00010056
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[
0,
0,
0.00010056
],
[
0,
0,
0.00010056
],
[
0,
0,
0.00010056
]
] |
[
[
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0,
0
],
[
0,
-0.0000068853240882147255,
0
],
[
0,
0,
-0.000007211206360986011
]
] | true
| null | null | null | null | null | 0.000101
| 0.000101
| null |
CO_7078535514381914683807937
|
7078535514381914683807937793657401254181215093438663223303287422016981937234328941230152700450321077606445361932476498933069628496842168303592889831182881
|
6671648486948517075945070474101548327308587351262581007754766279656199167599953224703820179719297530622774678055443651151946866204616469863395628418595463
|
[
[
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0,
0
],
[
0,
5.24326221,
0
],
[
0,
0,
7.03928773
]
] |
[
[
0,
0,
5.993874310108038
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[
0,
0,
2.4742304451080375
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[
2.621620505,
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5.993874310108038
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[
2.621620505,
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[
0,
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4.2340014835577495
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[
0,
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[
2.621620505,
0,
4.2340014835577495
],
[
2.621620505,
0,
0.7143576185577496
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"IntMin_structure_751",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_751"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002264454532553558542003
|
10022644545325535585420035649675921507826640163065954847920628338190745753955810325244043419695330935767706100979845243822668899798706250806042499055497052
| 2025-04-16T19:57:50
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -1.96344
|
[
[
0.19528076,
0.3595885,
0.55323498
],
[
-0.19528076,
-0.3595885,
-0.55323498
]
] |
[
[
0.000028564261192990843,
0.0000026520372829965217,
-2.423791525382693e-7
],
[
0.0000026520372829965217,
0.000028974900983229343,
3.219827335432356e-7
],
[
-2.423791525382693e-7,
3.219827335432356e-7,
-0.000015293872087460522
]
] | true
| null | null | null | null | null | 0.688119
| 0.688119
| null |
CO_6399789064919272127268508
|
6399789064919272127268508643922526006704136023581485542121732767444454354739081724884656113674019477650917651099462612345708311084700884517034158739006863
|
1314136320175287578811614246935975777890686455529041481753549979228698911358426103288904967762849361212344778090232029143646094696664832383089346040154951
|
[
[
3.85561396,
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],
[
0.03022388,
3.88004,
-0.06777426
],
[
-0.14830783,
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3.48004503
]
] |
[
[
0.9127936561598589,
1.8350916045740449,
2.714583643317284
],
[
2.8878174434958552,
3.8013845258370074,
2.3354307247885666
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_381",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_381"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002190916060487930437105
|
10021909160604879304371054144045884316905721162720725821112026256009536444808641637862405115352375189168134143086954081646231536092938946662225631039722670
| 2025-04-16T17:33:30
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.04054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00002832
],
[
0,
0,
-0.00002832
],
[
0,
0,
0.00002829
],
[
0,
0,
-0.00002829
]
] |
[
[
-0.000004726101301227416,
0,
0
],
[
0,
-0.000004595569971642734,
0
],
[
0,
0,
-0.000004702926117543432
]
] | true
| null | null | null | null | null | 0.000028
| 0.000014
| null |
CO_8055036897251800645986984
|
8055036897251800645986984350289828273470313910222842552178029205118339211141656702634652896103145975812712870324820396667241747435419796104200505890044015
|
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|
[
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0,
0
],
[
0,
11.79088236,
0
],
[
0,
0,
7.80217548
]
] |
[
[
0,
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3.90108774
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[
0,
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3.90108774
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[
3.374409265,
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0
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[
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[
0,
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[
3.374409265,
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] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3783",
"EverythingNoShear_structure_3783"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1002144266903973149874157
|
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| 2025-04-16T15:44:05
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.742175
|
[
[
0,
0,
-0.4856173
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[
0,
0,
0.4856173
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[
0,
0,
0.4856173
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[
0,
0,
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] |
[
[
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0,
0
],
[
0,
-0.0000025437189131304606,
0
],
[
0,
0,
-0.0000014702042018464949
]
] | true
| null | null | null | null | null | 0.485617
| 0.485617
| null |
CO_1439586972358303124868145
|
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|
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|
[
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0,
0
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[
0,
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0
],
[
0,
0,
6.50637069
]
] |
[
[
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3.9302261120882096
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[
0.95728096,
0.95728096,
5.82932992291179
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"CellMin_structure_463",
"Everything_Spg_1_to_10_all_cell",
"EverythingNoShear_structure_463"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1002320823256852223881628
|
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| 2025-04-17T18:26:41
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.302765
|
[
[
0,
0,
0
]
] |
[
[
0.000025560474563822188,
0,
0
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[
0,
-0.000004325613558170033,
0
],
[
0,
0,
-0.000007249668050095438
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6159079836495974682668554
|
61590798364959746826685548641424871090947407771635411193947845245707855229602651383113985709527342834040708608342914371245307861322858921204833285071251
|
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|
[
[
2.65687016,
0,
0
],
[
0,
5.08657474,
0
],
[
0,
0,
4.60556759
]
] |
[
[
1.32843508,
2.54328737,
2.302783795
]
] |
[
true,
true,
true
] |
Mg
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_2831",
"EverythingNoShear_structure_2831"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002399701348980393577929
|
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| 2025-04-16T21:38:17
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -8.347015
|
[
[
-0.00018028,
0.00026839,
-0.00012346
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[
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0.00026839,
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[
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0.00005452,
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[
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0.00004524
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0.00011849,
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[
0.00011861,
-0.00016143,
0.00004534
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[
0.00011858,
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0.00004535
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] |
[
[
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[
0.000035376857511127184,
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],
[
0.00001489148327033392,
-0.000035266229024615534,
0.000005124317884075055
]
] | true
| null | null | null | null | null | 0.000346
| 0.000211
| null |
CO_1230994353344409732340690
|
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|
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|
[
[
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[
0.75994097,
5.13421447,
1.47158159
],
[
-0.78679507,
1.07993671,
6.99616504
]
] |
[
[
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[
2.622504949993088,
3.39257879488199,
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[
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[
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6.583791882951377
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[
0.25211009404779916,
2.742605449476907,
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[
2.439246844047799,
0.5554686994769077,
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[
2.045849309047799,
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4.098949123818866
],
[
-0.14128744095220086,
3.2825738044769075,
5.370805193818864
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_3968",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1000876128352081690882735
|
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| 2025-04-16T18:01:59
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -11.747088
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000013555620337497714,
0.0000018157789529372533,
0.000003334203431072261
],
[
0.0000018157789529372533,
0.0000011124243994056066,
-0.0000037816219923916986
],
[
0.000003334203431072261,
-0.0000037816219923916986,
0.000007185947007984338
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1316406037150766883963535
|
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|
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|
[
[
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[
0.2576282,
5.28100035,
0.0795578
],
[
0.1541771,
0.09960821,
6.6289576
]
] |
[
[
0.1288141,
2.640500175,
0.0397789
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[
2.513373685,
0.20351177500000003,
-0.11450415
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[
0.20590265,
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3.3542577
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[
2.590462235,
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[
0.038544275,
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1.6572394
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[
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4.9717182
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[
2.75782061,
2.9187181074999997,
4.896992949999999
],
[
2.68073206,
2.8689140024999995,
1.58251415
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_4427",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_4427"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001093160114869266966284
|
10010931601148692669662844657643124651322843196075357177552490792385612270674138451060434491643310736101936294333010251443597370479642415429789252245121799
| 2025-04-16T17:38:30
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.506634
|
[
[
0.84213861,
1.13514335,
0.85172513
],
[
-0.84213861,
-1.13514335,
-0.85172513
]
] |
[
[
0.000012322138813704844,
0.000010920669347262657,
0.000012623248688922516
],
[
0.000010920669347262657,
0.0000026880369253605666,
0.000009777761536808607
],
[
0.000012623248688922516,
0.000009777761536808607,
0.000008813398863117778
]
] | true
| null | null | null | null | null | 1.650207
| 1.650207
| null |
CO_1503596995223409329462060
|
1503596995223409329462060162914887959726000094437804940060231869913794288667173264625269292079080030515211963336653060530765208757653281481958371063767249
|
3201835697449659952218076098128975206816370163533670632049417267838231860654255898686858594231073206297997251999954609797200497428196432744589960519741133
|
[
[
3.84349446,
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],
[
0.06286863,
3.86508449,
0.13364017
],
[
-0.06618154,
-0.10246781,
3.2337227
]
] |
[
[
0.6966078869502694,
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3.059327124242568
],
[
2.9058939892381335,
2.353639035541176,
1.7471944659543892
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_4075",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_4075"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001152958469434800114487
|
1001152958469434800114487773814685858766263516588450963196967853207090905376279114506325001235568541281567691449600927197191972481711856460799097000656529
| 2025-04-16T16:30:40
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -8.004371
|
[
[
-0.00001813,
-4.9e-7,
0.00001188
],
[
0.00001813,
4.9e-7,
-0.00001188
],
[
-0.21613561,
0.00451683,
0.08429168
],
[
0.21613561,
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-0.08429168
],
[
0.21613927,
-0.00451661,
-0.08431635
],
[
-0.21613927,
0.00451661,
0.08431635
]
] |
[
[
-0.00000513896939959623,
2.8458065948878315e-7,
-0.000005158190505041982
],
[
2.8458065948878315e-7,
-0.000006883532092165871,
2.623793867009148e-7
],
[
-0.000005158190505041982,
2.623793867009148e-7,
-0.000013073164357779594
]
] | true
| null | null | null | null | null | 0.232047
| 0.154701
| null |
CO_1685900702210097732800936
|
1685900702210097732800936890563626499351640672209302202580884866380374085513543041233077094603250424353489543661787019163016115666202899791276135598335928
|
7462413205334846835625435026825429763379070042130539180150922072641395504862407228324848649546254924382792339079614493541810589188561261657442288973439549
|
[
[
4.35263086,
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0.55661364
],
[
0.02886407,
4.61103272,
0.06321111
],
[
-0.05498371,
-0.14494596,
8.10788061
]
] |
[
[
3.2441973074999995,
1.0454682425000004,
4.4872033125
],
[
1.0823139124999999,
3.3741959075,
4.240502047500001
],
[
1.0514110216633406,
1.0252597053091734,
6.637683721811287
],
[
3.2751001983366588,
3.3944044446908266,
2.090021638188713
],
[
1.0843524545692496,
1.1120986548148102,
1.7801503701434065
],
[
3.2421587654307498,
3.30756549518519,
6.947554989856593
]
] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2798",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2798"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001100723799644641645025
|
10011007237996446416450257384968252692139602053942473060747257656376118469848755852129907124009074465998169097051494113533341628768761566429390875206032728
| 2025-04-16T20:56:38
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -8.580872
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000014322489464030483,
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],
[
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5.437500358760985e-7,
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],
[
0.000010466374975016636,
-0.0000022290288243773444,
0.00001705970109835776
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9405405198824796608521645
|
9405405198824796608521645430157180668382319090808197710886331952165219346223132038338466045174658917211039548294277682101766695994008785899962300202620410
|
12729989155763358598780622519477201497714809466668364916651096729536497980170105727405337848034168940987854645374455413831786375817618484670711026171588986
|
[
[
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[
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4.23235071,
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],
[
-0.33385407,
0.25115539,
5.9258774
]
] |
[
[
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0.0270611569250513,
0.6384935566782579
],
[
-0.20289869930844692,
0.1526388519250513,
3.6014322566782577
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[
2.2640478097631354,
1.8285741685504393,
2.4048635243199272
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[
2.0971207747631353,
1.9541518635504391,
5.367802224319926
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[
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3.1695726594904787,
4.414234712032026
],
[
-0.17210237662742311,
3.043994964490478,
1.451296012032026
]
] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2737",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2737"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001177244168765268506491
|
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| 2025-04-16T21:12:44
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -3.86103
|
[
[
0.10619429,
0.19700781,
-1.29234784
],
[
-2.14164822,
1.69371588,
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[
0.22126812,
-0.16001892,
-0.04454834
],
[
1.8141858,
-1.73070477,
1.4519633
]
] |
[
[
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-0.000014550723534713557,
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],
[
-0.000014550723534713557,
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-0.000005222277737650024
],
[
-0.000001121960934900378,
-0.000005222277737650024,
-0.0000019853602138126172
]
] | true
| null | null | null | null | null | 2.897379
| 1.804627
| null |
CO_8481077816583202817751399
|
8481077816583202817751399965768398095827296777677341789487719063179363655581665058121435485475235971066330373457094885843532093232521806634014436649182516
|
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|
[
[
5.68249047,
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[
0.42052299,
3.80217628,
0.38966507
],
[
0.7785953,
0.2800383,
5.87401284
]
] |
[
[
2.336908736360613,
1.661199864704556,
4.874430742003961
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[
5.5790070084363155,
2.461263461937309,
0.5329730428660221
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[
4.7345595321967675,
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3.1389970425687768
],
[
1.6505439598929659,
0.5937827759521997,
1.6023498682541146
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_1512",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_1512"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001141875980128121389967
|
10011418759801281213899672906290695373268366830087953769483058205852760513266902961832973652505722148698345321621366657581688023562217604211552282315795437
| 2025-04-16T17:54:28
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -3.600542
|
[
[
-1e-8,
4e-8,
4e-8
],
[
-2e-8,
-1e-8,
2e-8
],
[
3e-8,
1e-8,
-2e-8
],
[
0,
-4e-8,
-4e-8
]
] |
[
[
0.00006530461343689885,
0.000057941325046018896,
-0.00003100525977608612
],
[
0.000057941325046018896,
0.00005988583554120481,
0.00002796657597168782
],
[
-0.00003100525977608612,
0.00002796657597168782,
0.00003486609188948075
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3392501913415082312222327
|
3392501913415082312222327318170859880900093263349167651172430094168436970064868986452193340993846107475425540264177217765035712824267024810216888854884204
|
10131599959619959083939598065488055428473192645093004586725871923757531302336911733647168154174357585188469481003685105778368863867371172876606304114427953
|
[
[
4.51167188,
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0.62339681
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[
-0.86858912,
4.51167188,
-0.52881504
],
[
0.62361733,
-0.5290021,
4.51007647
]
] |
[
[
0,
0,
0
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[
1.8215413799999998,
1.8215413799999998,
0.04729088499999999
],
[
2.567644605,
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2.56673664
],
[
-0.12248589500000001,
1.9913348899999999,
1.9906307149999998
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_1827",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001291798706801940264956
|
10012917987068019402649565329516140078218499798197681131149456601005562732998786663986898412199191055236415994815043757271278236833648258820266766155314398
| 2025-04-16T21:30:02
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.593309
|
[
[
-0.05241007,
-0.19371842,
-1.2152965
],
[
-2.70536162,
0.07117583,
0.7659769
],
[
0.42290951,
0.11943532,
-0.04813434
],
[
2.33486218,
0.00310727,
0.49745394
]
] |
[
[
0.000042115304149276815,
-0.000003855491186040331,
-0.00000426143672575955
],
[
-0.000003855491186040331,
0.00009501434187817873,
0.000002081072281039348
],
[
-0.00000426143672575955,
0.000002081072281039348,
0.000015723779730867785
]
] | true
| null | null | null | null | null | 2.812609
| 1.718428
| null |
CO_9328421941849995863440365
|
9328421941849995863440365819220811945626233693791973619109193933280616041876561964304930037488303024074262281794874285471881673726767189771327522274791069
|
11971920783676584144480832814815889332687799798223234374442894626883418348499024358976294373141351708612647298300221143276026981592530425430811621139405546
|
[
[
4.38788423,
-0.10816273,
0.02253881
],
[
-0.06507098,
4.52394803,
-0.03659331
],
[
-0.1263952,
0.00296873,
4.47370464
]
] |
[
[
2.66901612608848,
2.2539046563601812,
3.152424193805798
],
[
0.897575858899437,
2.483097641278273,
0.1257180047476587
],
[
1.6859165838060863,
0.22177578702267836,
1.0264034920679672
],
[
3.60140088087128,
-0.0034829339337566012,
2.8126074360072115
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_1698",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_1698"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001233666077066392775048
|
10012336660770663927750484566838976120455730289459366945376142222442264805566438678312182331788391435901928971113204778714101372694505512910197071082112139
| 2025-04-16T22:04:30
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -1.015636
|
[
[
0.99586074,
1.26033697,
0
],
[
-0.26737369,
1.90559466,
0
],
[
0.56799596,
-0.58985156,
0
],
[
2.14986852,
1.86090333,
0
],
[
-1.26346686,
-1.45990314,
0
],
[
-1.08087149,
-1.42387817,
0
],
[
-1.10201319,
-1.55320209,
0
]
] |
[
[
0.000126664704649278,
-0.00004440040297176537,
0
],
[
-0.00004440040297176537,
0.00020108902361305395,
0
],
[
0,
0,
0.00022671148955323575
]
] | true
| null | null | null | null | null | 2.843395
| 1.830804
| null |
CO_5928782534256547794476025
|
5928782534256547794476025948335524312734652896741840895573903226808819912828078235971264000079275116000861639060586289965599773234412047219541162437715105
|
11420273244978062372098478249983751569616824639580820693761997135872064149818798508252325491446122867236794891284724538462417922239248691611109933476660499
|
[
[
6.41088042,
0,
0
],
[
-2.52072133,
4.36601745,
0
],
[
0,
0,
3.77961554
]
] |
[
[
0,
0,
1.88980777
],
[
1.9131811623031396,
2.2000876684007356,
1.88980777
],
[
0.6781665505956964,
4.333930015993668,
1.88980777
],
[
-1.2219099528988369,
2.1980172156055966,
1.88980777
],
[
1.7172078761447978,
0.7304155962285691,
0
],
[
4.919065344419635,
0.7262538647350545,
0
],
[
3.6647662894355677,
2.9093479890363767,
0
]
] |
[
true,
true,
true
] |
Mg7
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12
] | 7
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3089",
"EverythingNoShear_structure_3089"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001200108450359241967519
|
10012001084503592419675199979318052262845347786648587320870378748245891125625688942500791316883969015583646224070327502050973925201825154586256035378448260
| 2025-04-16T18:08:07
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 0.866009
|
[
[
-0.00046226,
-0.00088559,
-0.00026605
],
[
0.00045108,
-0.00102032,
-0.00081612
],
[
-0.00022588,
0.00113825,
0.00094273
],
[
0.00023706,
0.00076767,
0.00013943
]
] |
[
[
0.00021717135837943596,
0.000006052517298371293,
-0.00005850620505269714
],
[
0.000006052517298371293,
0.00010886499878254592,
0.0001380292475221982
],
[
-0.00005850620505269714,
0.0001380292475221982,
0.00014333437780760265
]
] | true
| null | null | null | null | null | 0.001495
| 0.001182
| null |
CO_1336411700169312729477563
|
1336411700169312729477563277258900992588724302159502426810868584629852400690561225507842288343746497881483959744426309714922275905548033444141570605291141
|
5817110121648881154549789369284483528837784229253997674987930668681753290507706921827096283073883480245335530518273276395486258291449166954455260425354788
|
[
[
4.6160346,
-1.47136668,
1.7016745
],
[
-1.54355748,
4.40014681,
0.38756896
],
[
1.7032987,
0.36979533,
4.61163293
]
] |
[
[
1.227388478315616,
2.581145072645404,
1.3500885801241276
],
[
2.850811783287428,
0.5659829731005152,
3.4621217665879036
],
[
-0.30887153451197785,
1.1167243535354694,
0.3053836959799573
],
[
-0.22902265780129613,
3.501757377602554,
2.8049900979509137
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_2032",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001214187756221357731729
|
10012141877562213577317295010402482973272757549055757368029109413596867209208867222047328878566897677838705434341883691835716378202566788102182134808089227
| 2025-04-16T18:43:09
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -1.066544
|
[
[
0,
0,
0
]
] |
[
[
0.0000325359048881456,
-0.000004102116590085668,
0.000037493103558090666
],
[
-0.000004102116590085668,
0.00006295544686002016,
-0.00003920829699367703
],
[
0.000037493103558090666,
-0.00003920829699367703,
0.000055521308399269554
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7448029188341261453598057
|
7448029188341261453598057675358328353576437434061801085762014459798944876510335282202137252745259973436391609403600048871667260792616551481762962255958718
|
7448029188341261453598057675358328353576437434061801085762014459798944876510335282202137252745259973436391609403600048871667260792616551481762962255958718
|
[
[
2.60407276,
0.84344877,
0.60836813
],
[
-0.57158831,
2.67691754,
1.18393961
],
[
0.01646278,
1.02935214,
3.07893535
]
] |
[
[
1.5455200821881183,
1.454604371872259,
0.8002250741360812
]
] |
[
true,
true,
true
] |
Mg
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_12",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001381336868553322067966
|
10013813368685533220679661587290420447434972714139869888475466025593577625599941623844845060679233135185018561601750965156756485974466798750568157525799472
| 2025-04-16T16:57:33
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.802063
|
[
[
-0.04728878,
2.94298285,
-2.59253404
],
[
0.04745165,
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| null | null | null | null | null | 3.922407
| 2.841695
| null |
CO_5633095019189341395193520
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[
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[
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[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_3332",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1001444388700049450764729
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| 2025-04-16T16:57:08
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -4.631298
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[
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[
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0.000048417976304780964
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] | true
| null | null | null | null | null | 6.778979
| 3.722457
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CO_9525124528845393304816457
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[
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[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_4343",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_4343"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1001426119752141718969170
|
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| 2025-04-16T20:20:45
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -8.310227
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[
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] | true
| null | null | null | null | null | 0.000079
| 0.000071
| null |
CO_9885131434764829035709446
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|
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[
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3.442684648171465
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] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2907",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2907"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4910678186667111327734360
|
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| 2025-04-16T21:43:16
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.885538
|
[
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0,
7.4e-7,
0.00001221
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[
0,
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[
0,
7.4e-7,
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[
0,
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] |
[
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0
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[
0,
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0
],
[
0,
0,
-0.00001379280659713789
]
] | true
| null | null | null | null | null | 0.000012
| 0.000012
| null |
CO_1304548569618701396630044
|
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0
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[
0,
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[
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[
0,
0.887573286509004,
4.455973066590237
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2471",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2471"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4904956691172340962214508
|
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| 2025-04-16T17:52:40
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 3.225937
|
[
[
-6.05270274,
-4.58952301,
0
],
[
6.05270274,
4.58952301,
0
]
] |
[
[
0.00027811932945701447,
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0
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[
-0.00011176438216365091,
0.00047105549563748907,
0
],
[
0,
0,
0.0002541567699786683
]
] | true
| null | null | null | null | null | 7.595981
| 7.595981
| null |
CO_8358492928643922357679091
|
8358492928643922357679091334343992880417298664515918322000651482937476005853997250636733098592035404401289232303572567559021192285583155403941314710160501
|
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|
[
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0
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[
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1.86829073,
0
],
[
0,
0,
2.9784887
]
] |
[
[
0.9088321519093249,
1.2455277387310955,
1.48924435
],
[
2.896328383935856,
0.6227629352201827,
0
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_422",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_422"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4909312339582049399290042
|
4909312339582049399290042100587608407370412126865669750987042010806305424126683368890183581435479515065594125846760292671895769395482242694301050428944726
| 2025-04-16T21:37:22
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.602847
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.000007165342949066099,
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[
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],
[
-0.000021576259626820366,
9.72360429969737e-7,
0.000007342158420077815
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1196508524745289917857713
|
1196508524745289917857713280723921420864649059014359565213423247479690122030731375305780030329530044329807782118330937103078490476499832778420576475021959
|
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|
[
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[
0.11712295,
4.63546506,
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],
[
0.62675885,
0.04653037,
4.74359206
]
] |
[
[
2.5137369549999997,
2.449429205,
2.4812039950000004
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[
2.141796055,
0.10843149,
0.147816145
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[
0.058561475,
2.31773253,
-0.03840818
],
[
0.313379425,
0.023265185,
2.37179603
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2044",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2044"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4909379616287668500966329
|
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| 2025-04-16T16:29:51
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.191093
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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[
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0
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[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-0.000014397581889764639,
0
],
[
0,
0,
-0.000014265168964328658
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1114857569097305606090273
|
11148575690973056060902730545468616783838304170732293756820313168826842773565571703037293232823144278868376148200953654324220299310158951399447841395325385
|
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|
[
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[
0,
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0
],
[
0,
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10.20914751
]
] |
[
[
0,
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0
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[
4.04699005,
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[
0,
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[
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[
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[
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[
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0,
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],
[
4.04699005,
0,
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]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3462",
"EverythingNoShear_structure_3462"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4912789410811861780922909
|
4912789410811861780922909436083222248412601362784958044296729102445311115340015119271969368174792193387754937481979214594341139225477147762363378887963807
| 2025-04-16T20:47:27
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.73623
|
[
[
0.11208678,
0.11991453,
0.10927597
],
[
-0.11208678,
-0.11991453,
-0.10927597
]
] |
[
[
-0.000008976614642376126,
0.0000010419366243882892,
5.14174309782837e-7
],
[
0.0000010419366243882892,
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9.906621635295556e-7
],
[
5.14174309782837e-7,
9.906621635295556e-7,
-0.000007764933140081925
]
] | true
| null | null | null | null | null | 0.197191
| 0.197191
| null |
CO_1271751654739872292099171
|
12717516547398722920991712416191530257034614605426053635661760288646738858246942495311186023938786006704967165909302652107070293222350321269172733550287907
|
12717516547398722920991712416191530257034614605426053635661760288646738858246942495311186023938786006704967165909302652107070293222350321269172733550287907
|
[
[
3.16896046,
0,
0
],
[
0,
5.45184571,
0
],
[
0,
0,
3.14735605
]
] |
[
[
1.1348841548751276,
5.159901334893956,
0.702073726943069
],
[
2.9565663040908867,
2.562842993682826,
2.5009136981807507
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_823",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_823"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4913996357135488025166364
|
491399635713548802516636443899380716779200612257123219198850232412503200292381990639168361687138228398206943164212945768575223596712836531831790160011620
| 2025-04-16T18:29:57
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 2.41265
|
[
[
-0.97010264,
0,
-0.40586406
],
[
0.97010264,
0,
0.40586406
]
] |
[
[
0.00014198500088717194,
0,
0.00017750949160321962
],
[
0,
-0.000025517505615085532,
0
],
[
0.00017750949160321962,
0,
0.00018124246090288492
]
] | true
| null | null | null | null | null | 1.051582
| 1.051582
| null |
CO_3548153764814568682041368
|
3548153764814568682041368803513401536885791049667789223411674487176204277238377227226545575163032003122467383349334103902722015599471178055385760522707353
|
2525440001538777531309201592477050634792950124228172820956165117468378188792211886548351987643687123593393751232372045730593863023568470187380078378811152
|
[
[
4.07214789,
0,
0
],
[
0,
4.01359535,
0
],
[
-1.41026758,
0,
3.01036685
]
] |
[
[
2.6789756833160085,
3.2152637417568526,
0.793489111548012
],
[
-0.017095373316008168,
3.2152637417568526,
2.2168777384519878
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"RandSPG_structure_176",
"Everything_Spg_1_to_10_all_176",
"EverythingNoShear_structure_176"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4922878621695962429045522
|
4922878621695962429045522412672791526582727205347289581277479856044781262986245568273802814048180342078739392102829144550917091441795149804436815984279204
| 2025-04-16T18:16:00
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.527051
|
[
[
0.00004864,
0.00008748,
0.00006324
],
[
0.00000335,
-0.00000813,
-0.00000563
],
[
-0.00005199,
-0.00007936,
-0.00005761
]
] |
[
[
-0.00001561418358990602,
0.000003255830873439986,
-4.0912438488414254e-7
],
[
0.000003255830873439986,
-0.000013380242358968663,
0.0000017304409845759536
],
[
-4.0912438488414254e-7,
0.0000017304409845759536,
-0.000014486807710423234
]
] | true
| null | null | null | null | null | 0.000118
| 0.00008
| null |
CO_1308328003208661522005603
|
13083280032086615220056033464586891214506971668116006104460908092015117555227290564433287089106660992975892739522118105539348390682424438636886820290969617
|
11096944183613833882640329012568230377507879316693299176531382433513351106248507221108862734026235676497111858950473394532348675053915405001899393131669204
|
[
[
8.66252461,
0,
0
],
[
-1.92604469,
3.33600728,
0
],
[
0,
0,
4.56303485
]
] |
[
[
5.774953095751711,
-0.000008073137617461498,
4.5001078615975905
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[
-1.2839983972817062,
2.2239867832939,
1.4580830159919431
],
[
2.2455251156443037,
1.1120286032037905,
2.979097674681843
]
] |
[
true,
true,
true
] |
Mg3
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_1159",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_1159"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4924329890716046959272609
|
4924329890716046959272609670030820631034267428638264252840168389657520097247739578690959336728610241531749528943009928247933729256869895753939802957942743
| 2025-04-17T18:26:41
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 4.02871
|
[
[
-0.07184732,
-0.31673959,
0
],
[
0.07184732,
0.31673959,
0
]
] |
[
[
-0.000013699704611112753,
-4.5992357722557155e-7,
0
],
[
-4.5992357722557155e-7,
-0.000012006131997420178,
0
],
[
0,
0,
0.00021867755832800288
]
] | true
| null | null | null | null | null | 0.324786
| 0.324786
| null |
CO_2775638479532250720186340
|
2775638479532250720186340468158620713868621573664267812569041614558306378206478096871086189045933363064935183473159093473568139952139085110330298396680232
|
2775638479532250720186340468158620713868621573664267812569041614558306378206478096871086189045933363064935183473159093473568139952139085110330298396680232
|
[
[
6.13329109,
0,
0
],
[
-4.09724178,
7.09663098,
0
],
[
0,
0,
1.95896621
]
] |
[
[
-0.6870675462323655,
4.7310895436110405,
0.5071074941067185
],
[
2.723116856232365,
2.3655414363889595,
1.4865905991067185
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_908",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_908"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4924040564671507593402737
|
4924040564671507593402737518377686725169031448587495228021524481180605673582472607164848983588515728759032080615460134177982327233302714314930398853907856
| 2025-04-16T16:54:22
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -11.941826
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.08918332
],
[
0,
0,
-0.08918332
],
[
0,
0,
0.08918332
],
[
0,
0,
0.08918332
]
] |
[
[
7.220731209550028e-7,
0,
0
],
[
0,
7.220731209550028e-7,
0
],
[
0,
0,
5.349848378110512e-7
]
] | true
| null | null | null | null | null | 0.089183
| 0.044592
| null |
CO_7733483124830387152462916
|
7733483124830387152462916637939747027039247085962647240821376828082755093840854422559088166946380172301808828448625171035471765327960116844467737130301933
|
12169240243270761512987484225455336613605488828050650671659896151547554388493276199035197341641240073718036727511647947513823565394809825796257854474126847
|
[
[
4.50473729,
0,
0
],
[
0,
4.50473729,
0
],
[
0,
0,
9.04681449
]
] |
[
[
1.1261843225,
1.1261843225,
2.2617036225
],
[
3.3785529674999997,
3.3785529674999997,
6.785110867499999
],
[
1.1261843225,
1.1261843225,
6.785110867499999
],
[
3.3785529674999997,
3.3785529674999997,
2.2617036225
],
[
3.3785529674999997,
1.1261843225,
0.030568643352840597
],
[
3.3785529674999997,
1.1261843225,
4.5539758883528405
],
[
1.1261843225,
3.3785529674999997,
9.016245846647157
],
[
1.1261843225,
3.3785529674999997,
4.492838601647159
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"CellMin_structure_726",
"Everything_Spg_1_to_10_all_cell",
"EverythingNoShear_structure_726"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4924246831893965340018633
|
4924246831893965340018633470826344036833329567985371746181772384051240852231352415103947535396513361911963345912476432970665836161064506167663491383582506
| 2025-04-16T17:31:44
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 3.030191
|
[
[
1e-8,
0,
0
],
[
5.66826086,
3.98665921,
-1.48945653
],
[
-5.66826087,
-3.98665921,
1.48945653
]
] |
[
[
0.0001947998459669264,
0.00005177338372388347,
0.00004819000713786163
],
[
0.00005177338372388347,
0.00025271721280490083,
-0.0001231075535358668
],
[
0.00004819000713786163,
-0.0001231075535358668,
0.00010387244714707184
]
] | true
| null | null | null | null | null | 7.088097
| 4.725398
| null |
CO_2851029846890472555241565
|
2851029846890472555241565278827323365830530578430674572219283436877052091626185463260964554974465990986911672327640263137953170953313031203787508132032608
|
2274386528663354402110110133548301097339018481650130415912965067742603866779627409681907921258436337720057132203875871875037616688805629041962944657385987
|
[
[
5.42686126,
-0.55836222,
-0.48062963
],
[
-3.19698649,
4.42061861,
1.41298693
],
[
-1.96482379,
2.02533389,
3.08407238
]
] |
[
[
0,
0,
0
],
[
-1.304785333278133,
3.77362685516486,
2.3238182077520775
],
[
1.5698363132781326,
2.11396342483514,
1.6926114722479222
]
] |
[
true,
true,
true
] |
Mg3
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_1176",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4924050422050065265216036
|
4924050422050065265216036885799763985221378205298005076784081674639894560424210010791911022722296413089077745073697246811163666292825929938122914414721348
| 2025-04-16T21:37:17
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 2.756277
|
[
[
0.00009236,
-0.00002221,
0.00002874
],
[
-0.00009241,
0.00002223,
-0.00002879
],
[
-0.00006171,
-0.00026876,
0.00000517
],
[
0.00006175,
0.00026873,
-0.00000511
]
] |
[
[
0.0002212846048232424,
0.00013450838043313273,
0.00003570234632389644
],
[
0.00013450838043313273,
0.00016776210439943908,
-0.00009457113450757409
],
[
0.00003570234632389644,
-0.00009457113450757409,
0.0000893236246864275
]
] | true
| null | null | null | null | null | 0.000276
| 0.000188
| null |
CO_9264807141034339593812729
|
9264807141034339593812729134333338585613852523057843318926516553777661716630057529051149550537925517114541937274962951465758551274151371286641659408204499
|
7017741847489566582154487751816969257763944074752246042603429203155724391064908473245246026747996836818177553274222275972205972839803534073716635853492022
|
[
[
4.50756193,
-1.51845583,
-1.22122562
],
[
-1.51845583,
4.50756193,
0.35138522
],
[
-1.22226537,
0.35168439,
4.50372748
]
] |
[
[
-0.611132685,
0.175842195,
2.25186374
],
[
0.8834203650000002,
1.6703952450000001,
1.81694354
],
[
-0.759223771520396,
2.2537797727899176,
0.17567734236384264
],
[
2.2537768215203955,
-0.7592267227899179,
-0.6105975423638429
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_2292",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4928719489094985609016198
|
4928719489094985609016198790808817100727549934624539823652292493833077539592058865012439635252346509340330377081888060701053532649030065639306487687404298
| 2025-04-16T16:10:44
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.212602
|
[
[
0,
0,
0
]
] |
[
[
-0.000004026486565536857,
0,
0
],
[
0,
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0
],
[
0,
0,
-0.0000018642952981381854
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_7978334611345191319121687
|
7978334611345191319121687637805713328999426884358466606700829993771462839837715865121132850824246769139981450271638762014815389281756654632914297040152498
|
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[
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0,
0
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[
0,
5.16762255,
0
],
[
0,
0,
4.90103353
]
] |
[
[
0,
0,
3.4493778338322216
]
] |
[
true,
true,
true
] |
Mg
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2054",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2054"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4928250267072291822242452
|
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| 2025-04-16T16:03:51
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.555426
|
[
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[
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[
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[
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0.000019241187488430286,
0.00004677858819770472
]
] | true
| null | null | null | null | null | 6.091382
| 3.525816
| null |
CO_3012476949059599429315958
|
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[
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[
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[
0.13197427,
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[
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[
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6.360857487883079
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[
3.138023162957532,
3.434400798082097,
2.2013982600798703
]
] |
[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_3204",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_3204"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4928428555456302674104429
|
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| 2025-04-16T16:55:35
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -1.678769
|
[
[
1.11392483,
2.04281537,
-0.94501221
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[
-1.11392483,
-2.04281537,
0.94501221
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] |
[
[
0.00002121527370970946,
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[
0.000040700196034645405,
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],
[
-0.000034970362685662555,
-0.000029979544611583548,
0.000026302485588642484
]
] | true
| null | null | null | null | null | 2.511368
| 2.511368
| null |
CO_1181879965915964053698316
|
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|
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0
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[
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0
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[
1.39221693,
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2.89634764
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[
[
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1.7945175936539037
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[
0.22076053628722983,
3.3127806826242985,
0.011496038235306
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"RandSPG_structure_178",
"Everything_Spg_1_to_10_all_178",
"EverythingNoShear_structure_178"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4928447186478849423281154
|
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| 2025-04-16T17:15:37
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 8.420181
|
[
[
0,
4e-8,
0
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[
0,
-5e-8,
-1e-8
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[
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[
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[
0.00479306,
0.01878474,
0.21332977
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] |
[
[
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[
0.00020944571670054692,
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0.000008762525653548245
],
[
0.0000074183844780950504,
0.000008762525653548245,
-0.000027083608875050816
]
] | true
| null | null | null | null | null | 0.214209
| 0.142806
| null |
CO_1315526540162228714848287
|
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|
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|
[
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[
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[
1.27264069,
0.04915663,
7.45756088
]
] |
[
[
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[
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[
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[
2.406888204211536,
1.3662761703001067,
5.283983174679993
]
] |
[
true,
true,
true
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Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_2845",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4938002334493778204270205
|
4938002334493778204270205998916372694271743230900024126758000860255378878293204403103999925942194100296318881848692292480680511476972131953584781558726537
| 2025-04-16T18:09:14
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -9.93063
|
[
[
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0,
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[
0.00001537,
0,
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0,
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[
0,
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[
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[
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[
0,
0.00001846,
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],
[
0,
-0.00001846,
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]
] |
[
[
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0,
0
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[
0,
-0.000019912360130310666,
0
],
[
0,
0,
0.000024963751566484524
]
] | true
| null | null | null | null | null | 0.000026
| 0.000025
| null |
CO_9308636629967310410509836
|
9308636629967310410509836785512694700052363298967212503005049477334142814932167395075388951780476509180360579909945291805462509798172151660417397542136838
|
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|
[
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0
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[
0,
9.28895646,
0
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[
0,
0,
2.84591403
]
] |
[
[
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2.1344639531811596
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[
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[
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[
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[
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0,
2.1344146050318793
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[
2.134368407546082,
0,
2.1344146050318793
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[
0,
2.3222125485845244,
0.7114994249681205
],
[
0,
6.966743911415476,
0.7114994249681205
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Everything_Spg_1_to_10_all_int_",
"Hydro_structure_3240",
"EverythingNoShear_structure_3240"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4938173906345890317900018
|
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| 2025-04-16T17:58:24
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.592858
|
[
[
-0.36200241,
0.44640237,
0.24515346
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[
2.7739616,
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2.54314394
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[
2.32428483,
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[
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0.21138558
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[
5.01392568,
4.47763143,
6.8436703
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[
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2.09811768
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[
-7.48682975,
0.97256044,
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[
9.71811883,
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]
] |
[
[
0.00011487751950823552,
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[
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0.0000025338434566438406
],
[
-0.000012427321190485409,
0.0000025338434566438406,
0.00010555429776921875
]
] | true
| null | null | null | null | null | 11.66052
| 6.458411
| null |
CO_4608011673844995402121527
|
4608011673844995402121527813465819929642291519665111553194471054783783183692800706140179384332262244313312798600024078298358213771040737483989135167038154
|
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|
[
[
4.90249781,
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[
0.05748868,
5.08588998,
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[
0.00693793,
0.21346525,
6.53501871
]
] |
[
[
2.583970465318895,
5.033616240113451,
6.386863732502236
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[
4.8820407475998175,
3.0383448371012536,
6.426726925575899
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[
4.857082835914,
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2.1074436717207257
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[
3.07980202188387,
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[
4.726198801096054,
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4.340734586435126
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[
3.495710462897585,
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4.595214943461748
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[
2.933957414072756,
0.2485465641354042,
3.4796054453077367
],
[
0.2947444230451058,
2.9093799657256096,
3.5804468141962134
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_3159",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_3159"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4927762059770452097797695
|
4927762059770452097797695451959431861494283789634331359547554603122429307748116943341412456058460085982416400500648861265954359541748798490341855581746110
| 2025-04-16T21:21:36
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.813399
|
[
[
0.00274542,
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[
-0.00274542,
0.00923966,
0.01503286
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[
-0.002744,
0.00922269,
0.01502366
],
[
0.002744,
-0.00922269,
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]
] |
[
[
-0.0000036414099884996196,
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],
[
-5.055376679560771e-8,
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6.498712627605208e-8
],
[
-3.9800232245049383e-7,
6.498712627605208e-8,
-0.0000014230747057616324
]
] | true
| null | null | null | null | null | 0.017858
| 0.017849
| null |
CO_1022808477299082652736535
|
10228084772990826527365353897815107230874645379983469036804047084671491593398150744697237471263365376654802327055187033817253270251324974588594425996761631
|
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|
[
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[
2.52278083,
10.83716574,
1.13166534
],
[
-1.85716078,
4.54396407,
9.46396053
]
] |
[
[
0.5824501257954742,
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10.003740154398502
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[
3.8321802442045265,
2.9188295386081275,
1.2671299056014993
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[
1.0291013718538784,
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[
3.3855289981461216,
10.226388055213977,
5.60940578063269
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2161",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2161"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4927441198311978099225068
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| 2025-04-16T20:28:32
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -10.138473
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[
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[
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0
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[
0,
0,
0.000035866886621973504
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] | true
| null | null | null | null | null | 0.933325
| 0.832359
| null |
CO_2777403164789992494647064
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[
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0
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[
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[
0,
0,
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[
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[
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3.23986299486715,
1.29195552358344
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] |
[
true,
true,
true
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Mg9
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 9
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_4482",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_4482"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4927687285739389636321745
|
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| 2025-04-16T18:35:23
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.459784
|
[
[
-1.88307961,
-3.6922631,
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[
1.88307961,
3.6922631,
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[
[
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[
0.000006720978572316883,
-0.000005475011510835802,
0.00011853038658451705
]
] | true
| null | null | null | null | null | 4.149358
| 4.149358
| null |
CO_9236274377347796139290837
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[
0.14965546,
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[
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[
2.9680600751917456,
1.5013169508990756,
2.404903232363582
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] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_363",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_363"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4927055745782979129432741
|
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| 2025-04-16T16:41:55
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.748305
|
[
[
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0,
-1.329229207e-24
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[
7.089222436e-24,
0,
1.329229207e-24
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[
[
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0,
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[
0,
-0.000007926469896955368,
0
],
[
7.300436077288191e-8,
0,
-0.00000796901032489773
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1143343321187437950632402
|
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[
0,
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[
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1.9894393
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[
4.62585683,
5.605742652349257,
2.60266547
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_939",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_939"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4927451798700454793543597
|
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| 2025-04-16T16:50:24
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.977203
|
[
[
0,
0,
0.2108013
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[
0,
0,
-0.2108013
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] |
[
[
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0,
0
],
[
0,
-2.453826937418921e-7,
0
],
[
0,
0,
4.973061730621016e-7
]
] | true
| null | null | null | null | null | 0.210801
| 0.210801
| null |
CO_1238399449954045051212816
|
12383994499540450512128167743849234204618712275770660174916975273244321213758267712554681945286563622372153826891441749943074503842496649264399591277521226
|
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|
[
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3.23060055,
0,
0
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[
0,
3.23060055,
0
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[
0,
0,
4.42722686
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[
[
0,
0,
3.1713184050072503
],
[
1.615300275,
1.615300275,
1.04086759814716
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"VolMin_structure_65",
"Everything_Spg_1_to_10_all_vol_",
"EverythingNoShear_structure_65"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4914925319724155940932346
|
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| 2025-04-16T18:24:27
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -3.036441
|
[
[
0.6602149,
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[
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[
1.63336591,
1.76144508,
3.88891528
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[
-1.01599882,
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0.3563169
]
] |
[
[
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[
0.000005307109272345342,
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],
[
0.000014364632536327229,
-0.0000050166072346081715,
0.00008891099422231734
]
] | true
| null | null | null | null | null | 4.571021
| 3.093191
| null |
CO_2461194294766678129590299
|
2461194294766678129590299425189566952092241727768963386737384941506790639101469775337129690988806851776504517877858041386078523864766279382325190361743361
|
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|
[
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[
0.01320424,
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[
0.06845495,
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5.2734397
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] |
[
[
2.6245019150716,
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[
2.0848974463016434,
0.17191842793779025,
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[
2.6751999520819476,
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0.7817785393946963
],
[
2.079956592198644,
2.7200697933904174,
4.993019502418643
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_2012",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_2012"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4917206427077817743692117
|
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| 2025-04-16T17:54:01
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -3.39985
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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5.803262334906442e-7
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[
-4.349447105619793e-7,
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0.000001209998584265712
],
[
5.803262334906442e-7,
0.000001209998584265712,
0.00008926590293543647
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6055838808620985480792131
|
605583880862098548079213108780960350051848943631201188058498608634591465621265923824578322970312189570093316323028752277271787923116170970228480150397537
|
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|
[
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0,
0
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[
-2.84947807,
4.93544083,
0
],
[
0,
0,
4.94929149
]
] |
[
[
0,
0,
0
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[
0,
0,
2.474645745
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[
4.367860360965103,
1.6451452488319818,
1.649762130743255
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[
4.367860360965103,
1.6451452488319818,
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[
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3.2995292107780005
],
[
0.7591857752235077,
3.2902954331047938,
0.8248834657780002
]
] |
[
true,
true,
true
] |
Mg6
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12
] | 6
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2615",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2615"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_4917945374053930708498748
|
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| 2025-04-16T17:27:47
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -5.157913
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00003503223329707103,
0,
0
],
[
0,
-0.000010242640372673618,
0
],
[
0,
0,
-0.000020681449773686578
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1203639424804322130016182
|
12036394248043221300161826962361107947925752890628180744820426242490513304287446875106892107367946775085014113045181017154271024702974815051648868815194938
|
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|
[
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2.82713784,
0,
0
],
[
0,
5.74078553,
0
],
[
0,
0,
6.34960912
]
] |
[
[
0,
0,
0
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[
1.41356892,
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0
],
[
1.41356892,
0,
3.17480456
],
[
0,
2.870392765,
3.17480456
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_2375",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_2375"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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PO_4920338600596746481455892
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| 2025-04-16T17:25:18
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DS_caktb6z8yiy7_0
| 1
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VASP 5.4.4
|
DFT
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[
true,
true,
true
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Mg10
|
Mg
|
A
|
[
"Mg"
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[
1
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[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
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| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_4550",
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] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_4920432984553771758203840
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| 2025-04-16T21:43:16
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.785907
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[
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CO_6028288243692958355345637
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true
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Mg3
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Mg
|
A
|
[
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[
1
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[
12,
12,
12
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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PO_4918784737687758393509008
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| 2025-04-16T16:03:20
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -7.438427
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[
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| null | null | null | null | null | 0.229769
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CO_4785143541933460600210440
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[
true,
true,
true
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Mg7
|
Mg
|
A
|
[
"Mg"
] |
[
1
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[
12,
12,
12,
12,
12,
12,
12
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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PO_4923048163799404510797306
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| 2025-04-16T16:05:52
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -0.2816
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[
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| null | null | null | null | null | 0.000368
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CO_6163695904248062870485007
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[
0.49454921,
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[
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5.07118627399284
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] |
[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_3104",
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] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1002445087041712325206984
|
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| 2025-04-17T18:37:27
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 1.558742
|
[
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[
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[
0.000019120395267806766,
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0.000012935387131127803
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| null | null | null | null | null | 5.438182
| 1.758237
| null |
CO_9465543444928716259408327
|
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[
0.16239109,
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[
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[
2.4764132631605733,
0.7808619536979096,
6.030526262600867
]
] |
[
true,
true,
true
] |
Mg7
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12
] | 7
| 1
| 3
|
[
1,
1,
1
] |
[
"Shear_structure_3084",
"Everything_Spg_1_to_10_all_int_"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002592982817450837298293
|
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| 2025-04-16T18:52:56
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 1.815381
|
[
[
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0.71080505,
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[
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[
0.000033133558944299945,
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| null | null | null | null | null | 11.451884
| 5.820656
| null |
CO_4097632341975671682851430
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[
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[
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[
1.9349973141703307,
2.738017969140085,
6.390874575683169
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] |
[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_4163",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_4163"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002677556626758777841345
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| 2025-04-16T21:51:00
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
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[
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0.000023521358364187528,
0.00011971682431638391
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CO_7450038980817039652651571
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[
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[
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[
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] |
[
true,
true,
true
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Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_3193",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_3193"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1002748528959279649664270
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| 2025-04-16T15:42:51
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.401944
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[
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[
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[
0,
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0
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[
0,
0,
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| null | null | null | null | null | 0.000034
| 0.000034
| null |
CO_3134003151852142006659535
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[
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0
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[
0,
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5.32620623
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[
[
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[
1.2674604067003779,
1.980563090170677,
3.9947200783125045
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] |
[
true,
true,
true
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Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_1912",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_1912"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
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|
PO_1002983491719377946896035
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| 2025-04-16T21:27:46
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 2.692513
|
[
[
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[
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[
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-5.12485095,
6.06379812
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[
2.33792048,
3.28550585,
-5.97358274
]
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[
[
0.00010703751731628094,
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[
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[
-0.00000950225772687163,
-0.00006641453683312322,
0.00014730237518036234
]
] | true
| null | null | null | null | null | 8.280839
| 7.0466
| null |
CO_9652336806824175633061887
|
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|
[
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[
0.10720599,
4.42351139,
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[
0.09999,
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4.56629673
]
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[
[
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[
3.240459154507318,
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0.060439537037665594
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[
1.0169570059739508,
3.289452865334062,
3.0033627714010236
]
] |
[
true,
true,
true
] |
Mg4
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Rattle_structure_1862",
"Everything_Spg_1_to_10_all_shak",
"EverythingNoShear_structure_1862"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1003088316906509260753356
|
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| 2025-04-16T18:40:35
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| 15.054945
|
[
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9e-8,
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0.00008895
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[
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1e-8,
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[
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[
6e-8,
0,
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[
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0.00011509
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[
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0
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[
0,
0.0007249639767723014,
0
],
[
0,
0,
0.000029052124326004203
]
] | true
| null | null | null | null | null | 0.000195
| 0.000122
| null |
CO_1242424722332178438262149
|
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|
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|
[
[
4.63739761,
0,
0
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[
0,
1.95749734,
0
],
[
0,
0,
11.52498756
]
] |
[
[
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0
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0
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[
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[
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],
[
3.4780482074999997,
1.468123005,
2.88117774007464
]
] |
[
true,
true,
true
] |
Mg8
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12,
12,
12,
12,
12,
12,
12
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Hydro_structure_3106",
"Everything_Spg_1_to_10_all_int_",
"EverythingNoShear_structure_3106"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
PO_1003179154039484028151619
|
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| 2025-04-16T17:05:19
|
DS_caktb6z8yiy7_0
| 1
|
VASP 5.4.4
|
DFT
| -2.844601
|
[
[
0,
0,
0.5686844
],
[
0,
0,
-0.5686844
]
] |
[
[
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0,
0
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[
0,
-0.000008176550736860124,
0
],
[
0,
0,
-0.000008229251003270774
]
] | true
| null | null | null | null | null | 0.568684
| 0.568684
| null |
CO_6167215476107520810043205
|
6167215476107520810043205454877413996865789845851176959228373980816724955471175741935910718116823456905288314841415292152100423485103241842045946472508836
|
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|
[
[
3.35483622,
0,
0
],
[
0,
3.35439126,
0
],
[
0,
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4.5447391
]
] |
[
[
0.838709055,
0.838597815,
0.97792741558589
],
[
2.5161271650000003,
2.515793445,
3.56681168441411
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"CellMin_structure_59",
"Everything_Spg_1_to_10_all_cell",
"EverythingNoShear_structure_59"
] | null |
data/MD/5501/MD_2166417438134582140825501.json
| null | null | null |
{"input": {"encut": {"value": 550, "units": "eV"}, "kpoints": "27 x 27 x 27"}, "hash": "2166417438134582140825501828272315060881742077338377504865906962593496590859967735824128221459090513846948312841899344986075241219593997290417034397786730", "id": "MD_2166417438134582140825501"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Poul, M. Mg edmonds 2022. ColabFit, 2023. https://doi.org/10.60732/4b13be86
Cite this dataset
Poul, M. Mg edmonds 2022. ColabFit, 2023. https://doi.org/10.60732/4b13be86This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_caktb6z8yiy7_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Mg edmonds 2022
Description
16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.
Dataset authors
Marvin Poul
Publication
https://doi.org/10.1103/PhysRevB.107.104103
Original data link
https://doi.org/10.17617/3.A3MB7Z
License
CC0-1.0
Number of unique molecular configurations
16746
Number of atoms
78239
Elements included
Mg
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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