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_1000843483656520116651770
|
10008434836565201166517706002432054106757221364617447982603167364021062254066952877512914413198636725507809394464018933755459850049754125130888165007173978
| 2025-04-16T21:52:07
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -17.562626
|
[
[
0.26104854,
0.06026176,
0.03602856
],
[
-0.28133618,
-0.06494506,
-0.03882856
],
[
0.27743498,
0.06404449,
0.03829013
],
[
-0.25714733,
-0.05936118,
-0.03549014
]
] |
[
[
0.005468816194325036,
0.0018852717489360085,
0.0011271431604702143
],
[
0.0018852717489360085,
-0.0022628066799462816,
0.00026019539580589046
],
[
0.0011271431604702143,
0.00026019539580589046,
-0.0025424498567243104
]
] | false
| null | null | null | null | null | 0.291334
| 0.27881
| null |
CO_1255045279822929069321092
|
12550452798229290693210922888069415796349127952257642833163861116732881021115070516543798598986460914336938011474817879079831923112659392033987633701452386
|
2805944039452498638577263408811299560039582298109971629706560074753620609070593821052491345434252349826205928562633781589738907329289698538938987456541778
|
[
[
9.0209187,
-0.06089877,
-0.03640941
],
[
8.08142809,
4.00889049,
-0.03640941
],
[
8.08142809,
1.86555749,
3.54855236
]
] |
[
[
13.233171616623796,
3.0548118685222976,
1.826373474494597
],
[
18.8856172543503,
4.35965083838895,
2.606494603264499
],
[
0.23891570207132318,
0.0551525018648569,
0.0329739017632906
],
[
5.417957998792327,
1.2507086643593883,
0.7477583652349489
]
] |
[
true,
true,
true
] |
BaCl2Mo
|
BaCl2Mo
|
A2BC
|
[
"Ba",
"Cl",
"Mo"
] |
[
0.25,
0.5,
0.25
] |
[
42,
56,
17,
17
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004085129_2_58__id_7419299"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000872684844995416885198
|
10008726848449954168851983661742282549438131094283506244051819230381729865593230418959213598406865928712962597971294922346236634851417919518788175796646619
| 2025-04-16T21:12:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -26.51735
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00014415446899023932,
0.00034088877774741776,
1.8724527377649774e-10
],
[
0.00034088877774741776,
0.000006639174396820659,
1.5603772814708144e-10
],
[
1.8724527377649774e-10,
1.5603772814708144e-10,
-0.000272356483258453
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1035544618874366001038506
|
10355446188743660010385060269367075044486646669703952993093385126495501565379105073692140247658198452500202282559926091561586725099005649246419778356589918
|
373493865378615014562768685917347691863169952186075966957023706534716763639026177487419754567027985788914991429145359248812237621469303351960879712689473
|
[
[
4.38657615,
-0.00042794,
0
],
[
0.86689116,
4.30006398,
0
],
[
-2.62673557,
-2.14981959,
2.77859434
]
] |
[
[
2.1932871174999997,
-0.0002147550000000109,
1.38929717
],
[
2.626733655,
2.14981802,
0
],
[
0,
0,
0
],
[
0.43344462249999993,
2.150031205,
1.38929717
]
] |
[
true,
true,
true
] |
BeOs2Zn
|
BeOs2Zn
|
A2BC
|
[
"Be",
"Os",
"Zn"
] |
[
0.25,
0.5,
0.25
] |
[
4,
30,
76,
76
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004069505_0_0__id_8030249",
"alexandria_3d__file_alex_go_aag_031__id_agm004069505__trajectory_0__frame_3",
"alexandria_3d__file_alex_go_aag_031__id_agm004069505__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_031__id_agm004069505__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000897760264526862113028
|
10008977602645268621130283162021583804689151382230784377712858711379956523383318913742869491790427879890389873303142971443569688109544614282084127703732143
| 2025-04-16T20:04:32
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -20.281693
|
[
[
-0.00042082,
-0.00027292,
0
],
[
0.00097245,
0.00063068,
0
],
[
0.00292907,
0.00189964,
0
],
[
-0.00348069,
-0.0022574,
0
]
] |
[
[
0.00005033168562885074,
0.00010518164964600139,
-0.00001117391164468551
],
[
0.00010518164964600139,
-0.00004363334796702584,
0.00001722911796467028
],
[
-0.00001117391164468551,
0.00001722911796467028,
-0.00009141781130651236
]
] | false
| null | null | null | null | null | 0.004149
| 0.002325
| null |
CO_5867657563178874401231843
|
5867657563178874401231843221487920874265242348372586201029405277003268309708302240323058488594518859009082380199442546814376602707016229580633313142695834
|
2281811837558448397528592913023490035075411400142776738809276532981444251424238824508157355652652556258202329979419978547370102477629196587983797396661452
|
[
[
5.37128481,
0.19355226,
-0.02665248
],
[
2.36735938,
4.82532617,
0.02665251
],
[
-3.21334506,
-3.52089426,
2.48326197
]
] |
[
[
0.5972801926832689,
-1.049522736003707,
2.483261984772453
],
[
3.009598934104126,
-0.4115663285395985,
1.2283047524843693
],
[
-3.124761805980815,
-3.4634438110659858,
2.4832619703434062
],
[
1.485813784193419,
1.8901677406092918,
1.2549572473997714
]
] |
[
true,
true,
true
] |
LiMgMn2
|
LiMgMn2
|
A2BC
|
[
"Li",
"Mg",
"Mn"
] |
[
0.25,
0.25,
0.5
] |
[
3,
12,
25,
25
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003911279_0_0__id_7377632"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000803500519443313190701
|
10008035005194433131907014630731039870401798804045858711936733010866125724163059671768886668283722477027900525735842429505497681408457019940106722653985342
| 2025-04-17T17:35:57
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -20.307836
|
[
[
0.03401977,
0.03650912,
0.05626779
],
[
-0.0436494,
-0.02384914,
-0.04380409
],
[
0.0064137,
-0.00999697,
-0.00832087
],
[
0.01275834,
-0.01540984,
-0.00292669
],
[
-0.00030441,
0.00878655,
1.85453934
],
[
-0.009238,
0.00396027,
-1.85575548
]
] |
[
[
-0.031102106842077325,
0.02224410881879222,
0.00006139423002620312
],
[
0.02224410881879222,
-0.041798951489231476,
0.00011240648044787649
],
[
0.00006139423002620312,
0.00011240648044787649,
0.00015546042600199202
]
] | false
| null | null | null | null | null | 1.855783
| 0.647759
| null |
CO_1225920844197510232667465
|
12259208441975102326674659864297173705798220383802372755212782995630529493988893553598978002959614057044613030457064386275164874060313760203626340675019855
|
6750120106137640454892837524021981540761316713433761014410674475133984433124209134169761171085236756219117062485149925351904899962462887837255684465903497
|
[
[
4.79463633,
-0.11099237,
-0.00036635
],
[
1.02942583,
4.68721179,
0.00065751
],
[
0.00451832,
0.006024,
8.17807037
]
] |
[
[
5.713763193128573,
4.53447406314962,
4.0578126981835885
],
[
2.827920774147274,
2.265607989741102,
2.1347666913903995
],
[
3.3272550817962516,
4.609294374025269,
7.187955496806228
],
[
5.21115450776047,
2.209553263814227,
7.1891669827266345
],
[
5.722514662312988,
4.544115014130753,
0.6447725375454186
],
[
2.816447023852425,
2.2621760400435624,
5.552905165967509
]
] |
[
true,
true,
true
] |
Dy2Hg2La2
|
DyHgLa
|
ABC
|
[
"Dy",
"Hg",
"La"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
57,
57,
66,
66,
80,
80
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003603962_2_23__id_2097120"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000842377122666585699930
|
10008423771226665856999301089419367740729498999590307181051961211197060806594159181456947380516014815775902235711578089415862415068909519399525437974642158
| 2025-04-16T22:03:29
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -114.605851
|
[
[
0,
0,
0
],
[
-0.00165379,
0.0011694,
-0.00202547
],
[
0.00165379,
-0.0011694,
0.00202547
],
[
0,
0,
0
],
[
-0.00165379,
-0.00233881,
0
],
[
0.00165379,
0.00233881,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00165379,
-0.0011694,
-0.00202547
],
[
0,
0,
0
],
[
-0.00165379,
0.0011694,
0.00202547
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.002525523533091864,
0,
0
],
[
0,
-0.002525523533091864,
0
],
[
0,
0,
-0.002525523533091864
]
] | false
| null | null | null | null | null | 0.002864
| 0.000859
| null |
CO_1117580527371342388448957
|
11175805273713423884489574916331827597349531135063113765589245334532603066353579550109757643877873433258672515842333692396650739811983133915379790856485418
|
5516985104289602948979902459853061202409080202756689690027669584461824811358452277172839135136722404908390044810989798132099141570089334738370136343997359
|
[
[
8.99198349,
0,
0
],
[
-2.99732783,
8.47772334,
0
],
[
-2.99732783,
-4.23886167,
7.34192378
]
] |
[
[
-1.498663915,
1.0597154175,
5.506442835
],
[
1.3647759784289475,
5.393250155411699,
5.342464271239401
],
[
1.632551851571053,
-1.1543884854116986,
1.999459508760599
],
[
4.495991745,
3.1791462525000003,
1.835480945
],
[
1.364775978428948,
1.9300846991766036,
7.34192378
],
[
1.632551851571053,
2.308776970823397,
0
],
[
4.495991745,
0,
3.67096189
],
[
-1.498663915,
4.23886167,
3.67096189
],
[
1.4986639150000003,
-1.0597154175,
5.506442835
],
[
4.629879681571053,
3.084473184588302,
5.342464271239401
],
[
1.4986639150000003,
5.2985770875,
1.835480945
],
[
-1.632551851571053,
1.1543884854116986,
1.999459508760599
],
[
0,
0,
0
],
[
1.4986639150000005,
2.119430835,
3.67096189
],
[
-1.498663915,
-2.119430835,
3.67096189
],
[
4.495991745,
0,
0
],
[
-1.498663915,
4.23886167,
0
],
[
2.9973278300000006,
-2.119430835,
3.67096189
],
[
2.9973278300000006,
4.23886167,
0
],
[
-2.99732783,
2.119430835,
3.67096189
]
] |
[
true,
true,
true
] |
AgN3Pr12Sn4
|
AgN3Pr12Sn4
|
A12B4C3D
|
[
"Ag",
"N",
"Pr",
"Sn"
] |
[
0.05,
0.15,
0.6,
0.2
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
47,
50,
50,
50,
50,
7,
7,
7
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004705682_2_7__id_497987"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000850751689351131473654
|
10008507516893511314736546554587067991014843882703817320404373512480088053755739445550726766681632455528070003943463342685715624194615842317901242586982857
| 2025-04-16T22:04:30
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -20.959103
|
[
[
-0.00159521,
-0.00196833,
0.00070255
],
[
-0.0008715,
0.00248063,
0.0011196
],
[
0.00293999,
-0.00059941,
0.00119516
],
[
0.00155985,
-0.00029858,
-0.00116437
],
[
-0.00124048,
-0.00075753,
-0.00091312
],
[
0.00004701,
0.00152196,
-0.00080993
],
[
-0.00037056,
0.00007314,
-0.00246434
],
[
0.00026297,
0.00006077,
0.00277888
],
[
0.00024874,
0.00011583,
-0.00131112
],
[
-0.00098083,
-0.00062847,
0.00086669
]
] |
[
[
-0.000021250665849186756,
8.922393333178265e-7,
0.0000012124318722302007
],
[
8.922393333178265e-7,
-0.000025784429421627972,
0.0000010713550414578614
],
[
0.0000012124318722302007,
0.0000010713550414578614,
-0.000013611483101726211
]
] | false
| null | null | null | null | null | 0.00323
| 0.00222
| null |
CO_6765683473452768863616504
|
676568347345276886361650409684509922540507021812917063554846868601326259006220550797318465387093154067860377329495328840662924055259001815857129516733165
|
7847116836938083011117162751335129691574598106395236440958179068935424261920251881022596206410384439057103439069358824074530980570450005535497542447807738
|
[
[
8.34843618,
-0.00322581,
0.00128006
],
[
4.17140257,
7.22579823,
0.00008783
],
[
4.17369072,
2.40721326,
7.88725993
]
] |
[
[
6.548435866314279,
2.7257709311218843,
1.7381378470771491
],
[
7.432787073599894,
7.416685672885258,
1.7427838983727624
],
[
11.059101443926126,
4.301595876524535,
1.7409010061410015
],
[
9.516259119305134,
7.044637822937042,
6.164727198166201
],
[
9.692885318752518,
2.687247155154017,
6.1692073955904485
],
[
5.831233816005398,
4.714169050202258,
6.164996777843809
],
[
12.518026235520253,
7.226576862324129,
3.466146012909936
],
[
8.348916145855451,
4.812212918178382,
3.825328994651654
],
[
12.520686232925105,
7.222758633003797,
0.493594319637029
],
[
4.172174010063107,
2.4051133668280222,
0.17085502893650872
]
] |
[
true,
true,
true
] |
Au2FHgRb6
|
Au2FHgRb6
|
A6B2CD
|
[
"Au",
"F",
"Hg",
"Rb"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
37,
37,
37,
37,
37,
37,
80,
79,
79,
9
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004957018_0_0__id_812693"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000855874882279584446146
|
10008558748822795844461463143213668558131794254396201726339144188086646279122693027149264841204265464046642273071119124260546660779525105986552633019976464
| 2025-04-16T22:04:30
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -55.236891
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00111687,
-0.00111687,
-0.00154451
],
[
0.00111687,
0.00111687,
-0.00154451
],
[
-0.00111687,
-0.00111687,
-0.00154451
],
[
0.00111687,
0.00111687,
0.00154451
],
[
-0.00111687,
-0.00111687,
0.00154451
],
[
-0.00111687,
0.00111687,
-0.00154451
],
[
-0.00111687,
0.00111687,
0.00154451
],
[
0.00111687,
-0.00111687,
0.00154451
]
] |
[
[
0.00002115791702357613,
0,
0
],
[
0,
0.000021157910782067004,
0
],
[
0,
0,
-0.00005719289547131557
]
] | false
| null | null | null | null | null | 0.002209
| 0.001473
| null |
CO_5908511156307796049886039
|
5908511156307796049886039017254387520979732687662344998271787286075000219898094161720268211786011839809331351190287550023765613552480384295124153490353237
|
12401072621838659732652113147467438527465597580043210270383743712653220779879857772542287240496944832056813387947951394245834455070449174330269919801929057
|
[
[
6.42620772,
0,
0
],
[
0,
6.42620676,
0
],
[
0,
0,
9.12298257
]
] |
[
[
3.21310386,
3.21310338,
4.561491285
],
[
0,
0,
4.561491285
],
[
3.21310386,
3.21310338,
0
],
[
0,
0,
0
],
[
4.084087441993232,
5.555223308121492,
1.7557378836985025
],
[
0.8709835819932324,
4.084086831878509,
1.7557378836985025
],
[
5.555224138006768,
2.342119928121491,
1.7557378836985025
],
[
4.084087441993232,
0.8709834518785093,
7.367244686301497
],
[
2.3421202780067674,
5.555223308121492,
7.367244686301497
],
[
2.3421202780067674,
0.8709834518785093,
1.7557378836985025
],
[
5.555224138006768,
4.084086831878509,
7.367244686301497
],
[
0.8709835819932324,
2.342119928121491,
7.367244686301497
]
] |
[
true,
true,
true
] |
Ce2Cs2Se8
|
CeCsSe4
|
A4BC
|
[
"Ce",
"Cs",
"Se"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
55,
55,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005822523_0_0__id_5318458",
"alexandria_3d__file_alex_go_aad_046__id_agm005822523__trajectory_0__frame_12",
"alexandria_3d__file_alex_go_aad_046__id_agm005822523__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aad_046__id_agm005822523__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000869983158829250931975
|
10008699831588292509319751652179117732030938562021294999819354646716728129053165868224245484337796861477434128643090079519846073853153831943967263901137104
| 2025-04-16T21:12:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -78.617536
|
[
[
0,
-2.16671705,
-4.41948466
],
[
0,
2.16671705,
4.41948466
],
[
0,
-2.15052096,
4.16005649
],
[
0,
2.15052096,
-4.16005649
],
[
0,
-1.49533784,
4.81482575
],
[
0,
1.49533784,
-4.81482575
],
[
0,
-2.87983387,
1.05937029
],
[
0,
2.70079492,
0.36973541
],
[
0,
-2.79094554,
-0.86588661
],
[
0,
2.87983387,
-1.05937029
],
[
0,
2.79094554,
0.86588661
],
[
0,
-2.70079492,
-0.36973541
]
] |
[
[
-1.2296469123212412,
0,
0
],
[
0,
-0.8320938316989828,
0.1095208706062527
],
[
0,
0.1095208706062527,
-0.677928687423773
]
] | false
| null | null | null | null | null | 5.041684
| 3.893905
| null |
CO_1280382072768469900510902
|
12803820727684699005109023295591835667031295400701883972201978255322608905062519597124076473020039674320297497413668409177560378037392594329439798449290013
|
4487673537457509829010819851206875007017064954505074363252233475204558311142046477530602769886138948051300244893624138060796927405333502800566801595179254
|
[
[
2.72985908,
0,
0
],
[
0,
6.3264919,
0.54442514
],
[
0,
-1.88924829,
6.70170064
]
] |
[
[
0.68246477,
4.044502597837203,
1.4767900820565638
],
[
2.04739431,
0.39274101216279544,
5.769335697943437
],
[
2.04739431,
3.5234752025656415,
5.463602167944539
],
[
0.68246477,
0.9137684074343583,
1.7825236120554604
],
[
0.68246477,
-0.5560552919670089,
4.0473238594794365
],
[
2.04739431,
4.993298901967008,
3.198801920520564
],
[
0.68246477,
3.8596806649889026,
3.678885211534879
],
[
2.04739431,
5.562362592585106,
1.2763033853903283
],
[
2.04739431,
2.5636660794287236,
1.328934559089391
],
[
2.04739431,
0.5775629450110973,
3.5672405684651207
],
[
0.68246477,
1.873577530571276,
5.91719122091061
],
[
0.68246477,
-1.1251189825851067,
5.969822394609673
]
] |
[
true,
true,
true
] |
N6Th2Ti2Tm2
|
N3ThTiTm
|
A3BCD
|
[
"N",
"Th",
"Ti",
"Tm"
] |
[
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
69,
69,
90,
90,
22,
22,
7,
7,
7,
7,
7,
7
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005038326_2_77__id_640077"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000814078623771662535650
|
10008140786237716625356502915114993051318571642326057293633513536548453319680461048557254870798607141770070567941602596883041722999329376325718242832470898
| 2025-04-16T21:13:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -45.568062
|
[
[
-0.28785993,
0.18711943,
-0.07018782
],
[
-0.13040171,
-0.08621628,
-0.01395362
],
[
-0.23288507,
0.20492479,
0.06260322
],
[
-0.01226916,
0.08506958,
-0.12479384
],
[
-0.06204122,
0.30057849,
-0.23274219
],
[
-0.04366046,
-0.21609331,
-0.00799449
],
[
0.03685759,
-0.02200716,
-0.19586098
],
[
0.3871772,
0.2782078,
-0.11087201
],
[
-0.11355656,
-0.32271292,
0.23969352
],
[
-0.08983833,
-0.10299439,
0.07199467
],
[
0.15860587,
0.00935498,
0.3028494
],
[
0.01892831,
-0.2770517,
0.15609447
],
[
0.37094348,
-0.03817932,
-0.07683031
]
] |
[
[
0.0037929769796326315,
-0.005050207068281794,
0.0012404711061178905
],
[
-0.005050207068281794,
-0.0026014358566278737,
-0.003613466783149805
],
[
0.0012404711061178905,
-0.003613466783149805,
0.003181999989148762
]
] | false
| null | null | null | null | null | 0.489488
| 0.298819
| null |
CO_1152376882960083210471959
|
11523768829600832104719596694826115354402083416604567922017137468471535574658309417839403086718734580000074439930145594181250657199642444823886537935513952
|
964707507578559760013726439349969048073777939422557129827407562947571094400938178194591365084895825743967210609912976972232211198103401517508360393209378
|
[
[
5.97681011,
-0.03735024,
-0.16984466
],
[
-2.9060102,
4.81859821,
0.24852232
],
[
-2.55948375,
-1.62802408,
5.23246252
]
] |
[
[
0.6454072558088648,
2.8519651136031716,
4.382261584271466
],
[
-1.3814443822443692,
1.9620249863068946,
1.1290502828898137
],
[
0.42814830294224215,
-0.6645074462293742,
2.467841512690986
],
[
2.9102977937257317,
-0.3729797138957555,
1.122535293448207
],
[
-2.5280966432798344,
1.1706876470785992,
4.194688287725457
],
[
1.656529216032973,
2.0131063235230675,
0.9250466544509055
],
[
-0.9913359622503408,
-0.2503161754708537,
3.471042849176622
],
[
2.098469543076676,
3.577188439546034,
1.542471887547782
],
[
3.0818505781739987,
2.4086637822510832,
-0.16446253570399005
],
[
-2.868540768373035,
2.8453044872938094,
4.802261413007319
],
[
0.02223722270547379,
1.1208624724746055,
1.9172311839683955
],
[
1.9579288758027587,
-0.08027141134773275,
3.132176397947223
],
[
-1.9635627891396716,
2.3376126100896037,
2.9447010802424685
]
] |
[
true,
true,
true
] |
H7Al5La
|
Al5H7La
|
A7B5C
|
[
"Al",
"H",
"La"
] |
[
0.38461538461538464,
0.5384615384615384,
0.07692307692307693
] |
[
57,
13,
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm007345689_2_152__id_9917999"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000858667152729736628348
|
10008586671527297366283488630104266907208753789834142820193994741693139148384274911002267254337112005820054197774342584711131000354332736284802570001635707
| 2025-04-16T16:07:44
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -64.771231
|
[
[
0,
0,
0
],
[
0.00166325,
0.0011483,
0.00308263
],
[
-0.00166325,
-0.0011483,
-0.00308263
],
[
-0.00095127,
-0.00065648,
0.00333517
],
[
-0.00055924,
-0.00332763,
-0.00103606
],
[
0.00095127,
0.00065648,
-0.00333517
],
[
-0.00330968,
0.00065681,
-0.00103628
],
[
0.00330968,
-0.00065681,
0.00103628
],
[
0.00055924,
0.00332763,
0.00103606
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000041365002546915215,
0.00001099046120845755,
0.000029504081751234604
],
[
0.00001099046120845755,
0.000033033698852485464,
0.000020369527039849315
],
[
0.000029504081751234604,
0.000020369527039849315,
0.0000801279199392497
]
] | false
| null | null | null | null | null | 0.003686
| 0.002196
| null |
CO_2159261421576420451109152
|
2159261421576420451109152758746978248281757552554569066661064241406766555155631623829758038712290151578131107861721566644578492445486741180814375236820610
|
6191552732274869169459150608626190116894261139405444707644116063679794651503496453376052683606204451465101294749853475282980474149765980363078133424494542
|
[
[
9.90021036,
-0.00078176,
-5.34140574
],
[
-6.39058071,
9.25772919,
-0.00051156
],
[
-2.44936337,
-1.69038347,
7.30600761
]
] |
[
[
-4.41997204,
3.7836728599999994,
3.652748025
],
[
-0.3843288662892623,
6.5692263951360665,
-0.7132752259083728
],
[
1.4445951462892623,
0.9973375648639324,
2.6773655359083732
],
[
2.6059292909719804,
1.7988060198641365,
-0.881393361462306
],
[
-3.3631909216850557,
0.9738753780261649,
5.611868684279866
],
[
-1.5456541710279,
5.767750372790143,
2.845476365966257
],
[
-6.672683683318912,
5.7681536147590355,
5.611581294055078
],
[
7.732946022101572,
1.7984212933536239,
-3.647498290574249
],
[
4.423459651048426,
6.592690272357304,
-3.6477856802874755
],
[
0,
0,
0
],
[
-3.195290355,
4.628864595,
-0.00025578
],
[
1.7548148250000004,
4.628473714999999,
-2.6709586499999998
],
[
4.95010518,
-0.00039088,
-2.67070287
]
] |
[
true,
true,
true
] |
PmSm8Th4
|
PmSm8Th4
|
A8B4C
|
[
"Pm",
"Sm",
"Th"
] |
[
0.07692307692307693,
0.6153846153846154,
0.3076923076923077
] |
[
61,
62,
62,
62,
62,
62,
62,
62,
62,
90,
90,
90,
90
] | 13
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006091535_0_0__id_4653939"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000851894891316347514499
|
10008518948913163475144995189727520305791168770138207581119039378314223003466387291933940605630505318121176976131047434319968790584409980036911550535730585
| 2025-04-16T21:12:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -29.938514
|
[
[
0,
0,
0
],
[
-0.02629019,
0.06450466,
0.09381797
],
[
0.02629019,
-0.06450466,
-0.09381797
],
[
0.05225429,
0.04398236,
-0.18647225
],
[
-0.01818972,
0.05610572,
0.06491102
],
[
0.00948105,
-0.19545395,
-0.03383367
],
[
0.00110351,
0.00617725,
-0.00393794
],
[
0.02104044,
-0.04014798,
-0.07508394
],
[
0,
0,
0
],
[
-0.02104044,
0.04014798,
0.07508394
],
[
-0.00110351,
-0.00617725,
0.00393794
],
[
-0.00948105,
0.19545395,
0.03383367
],
[
0.01818972,
-0.05610572,
-0.06491102
],
[
-0.05225429,
-0.04398236,
0.18647225
]
] |
[
[
-0.006613331609288704,
0.0013639504107286497,
-0.0010973195821083349
],
[
0.0013639504107286497,
0.0015911030075617491,
-0.004867330785357569
],
[
-0.0010973195821083349,
-0.004867330785357569,
-0.0030049876071690587
]
] | false
| null | null | null | null | null | 0.198587
| 0.099549
| null |
CO_1390019111972584215534921
|
1390019111972584215534921022752317618751475456855756907196257081621734628503131213847070014849484313128819625460030923538815793851927455296560058407450301
|
2120246126516299278934847194521800994740030830570620397386829314356814101696355832249987120216851383711147166438284920772271700708818282697336403898808299
|
[
[
4.3692125,
0,
1.2243654
],
[
1.40180093,
7.73238243,
3.4056668
],
[
-0.04185874,
-0.34894574,
8.55744364
]
] |
[
[
0,
0,
0
],
[
2.2589585955640805,
5.177642583802291,
8.754921420207392
],
[
3.470196094435919,
2.2057941061977093,
4.432554419792609
],
[
3.8057544275573236,
5.029789603869359,
11.643173469983875
],
[
4.339370428820504,
2.9016577487579442,
9.738935688870843
],
[
4.23121411291911,
7.4114307980945515,
10.124897799513324
],
[
2.585077888884987,
2.1271343400995026,
7.5911466962706005
],
[
0.7609130004976926,
0.9614790119302725,
5.692700920766865
],
[
0.6799710950000001,
3.691718345,
5.981555220000001
],
[
4.968241689502307,
6.421957678069727,
7.494774919233136
],
[
3.1440768011150126,
5.256302349900498,
5.596329143729399
],
[
1.4979405770808891,
-0.027994108094550794,
3.062578040486676
],
[
1.3897842611794964,
4.481778941242057,
3.448540151129157
],
[
1.9234002624426763,
2.3536470861306418,
1.5443023700161265
]
] |
[
true,
true,
true
] |
Ac3Zn11
|
Ac3Zn11
|
A11B3
|
[
"Ac",
"Zn"
] |
[
0.21428571428571427,
0.7857142857142857
] |
[
89,
89,
89,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005532798_2_26__id_3731661",
"alexandria_3d__file_alex_go_aad_008__id_agm005532798__trajectory_0__frame_2"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000804954108244614434850
|
10008049541082446144348504527810673253726758948949593979506860084832445804990795651479972341007570548663642027838187663449805940914672888161009112168561336
| 2025-04-16T22:03:29
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -49.744781
|
[
[
-0.11141534,
0.11922618,
0.15254602
],
[
0.11141534,
-0.11922618,
-0.15254602
],
[
-0.35649708,
0.14033498,
0.07005032
],
[
0.35649708,
-0.14033498,
-0.07005032
],
[
-0.14624478,
0.92736012,
0.4868847
],
[
0.50686517,
-0.38512697,
0.09870631
],
[
-0.10117946,
-0.20626078,
0.69284278
],
[
0.10117946,
0.20626078,
-0.69284278
],
[
0.20403674,
0.20480752,
-0.06403555
],
[
-0.50686517,
0.38512697,
-0.09870631
],
[
-0.20403674,
-0.20480752,
0.06403555
],
[
0.14624478,
-0.92736012,
-0.4868847
]
] |
[
[
0.0013264193612679636,
-0.003022649099436915,
0.0007949218197704462
],
[
-0.003022649099436915,
0.010362864296265734,
-0.004006510781436064
],
[
0.0007949218197704462,
-0.004006510781436064,
0.007414550883952082
]
] | false
| null | null | null | null | null | 1.057564
| 0.556775
| null |
CO_8593310224984311693310380
|
8593310224984311693310380602380942344086326896372091855549084636549918938468648200659610036831073151499214976299930051138550487914754895658518275662831062
|
202003858054707802481942561986147905162117847821974317215049101308763808954505925965075566585927434599755606393877256490531250227000719629077186840633829
|
[
[
5.49618263,
-2.00380412,
-0.43522566
],
[
-4.92671473,
6.36305415,
-2.13928284
],
[
1.37527361,
2.35204936,
11.50394606
]
] |
[
[
2.712934091840282,
2.5052738134422805,
9.750366270256428
],
[
-0.7681925818402817,
4.206025576557721,
-0.8209287102564282
],
[
-0.41449931439248555,
3.818221839064968,
4.5697878855537
],
[
2.3592408243924856,
2.8930775509350326,
4.3596496744463
],
[
-1.3451665982020278,
6.6508170937644255,
8.421293068317548
],
[
2.167408644998819,
4.6985266445934,
8.49491890853531
],
[
-1.7420958438672718,
4.780345002813162,
2.9965982612759925
],
[
3.686837353867271,
1.9309543871868384,
5.932839298724008
],
[
1.511194632611795,
4.8611236042940815,
4.97887116640939
],
[
-0.2226671349988194,
2.012772745406601,
0.43451865146468927
],
[
0.4335468773882051,
1.8501757857059187,
3.9505663935906097
],
[
3.2899081082020283,
0.06048229623557427,
0.5081444916824527
]
] |
[
true,
true,
true
] |
Ge2Li2S8
|
GeLiS4
|
A4BC
|
[
"Ge",
"Li",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
3,
3,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005918500_2_111__id_3586227"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000842793434168241197295
|
1000842793434168241197295508462929726545654980519198688893293612922055704387579555496580862051736230233636570708665527722292878599994907955075517266635465
| 2025-04-16T21:57:13
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -35.242042
|
[
[
0,
0,
0
],
[
0,
0,
0.00353126
],
[
0,
0,
-0.00353126
],
[
0,
0,
0
]
] |
[
[
0.00010018549635298736,
0,
0
],
[
0,
0.00010018549635298736,
0
],
[
0,
0,
0.00003622269807620951
]
] | false
| null | null | null | null | null | 0.003531
| 0.001766
| null |
CO_8312895567587488331031922
|
8312895567587488331031922067723049619668841025736880569994322842701424382889365237600658447044486776958007397505557537951457661823370447276431451069371269
|
13365892734987767990866802708058581604453212445742506887178496020331849658924630784857810143463640640814428256909958869627289866183189533794654623086770152
|
[
[
3.09708601,
0,
0
],
[
1.548543,
2.68215516,
0
],
[
1.548543,
0.89405172,
8.38486693
]
] |
[
[
0,
0,
0
],
[
4.645627458740091,
2.68215426594828,
6.834265730540817
],
[
1.5485445512599083,
0.89405261405172,
1.5506011994591822
],
[
3.0970860050000004,
1.78810344,
4.192433465
]
] |
[
true,
true,
true
] |
CGaU2
|
CGaU2
|
A2BC
|
[
"C",
"Ga",
"U"
] |
[
0.25,
0.25,
0.5
] |
[
6,
92,
92,
31
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001951918_0_0__id_6339122",
"alexandria_3d__file_alex_go_aae_017__id_agm001951918__trajectory_2__frame_1"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000836476504426508229546
|
10008364765044265082295463105296829423446711298266408434151525858756011715724194787544077522303199603859027360049956229803365190399653123252356866669563082
| 2025-04-16T16:08:09
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -6.555145
|
[
[
0,
0,
0.28148035
],
[
0,
0,
-0.28730816
],
[
0,
0,
0.00909375
],
[
0,
0,
-0.00326595
]
] |
[
[
0.007763074269420771,
0,
0
],
[
0,
0.007763074269420771,
0
],
[
0,
0,
0.008949254360509017
]
] | false
| null | null | null | null | null | 0.287308
| 0.145287
| null |
CO_1238304863226599050725345
|
12383048632265990507253456952918958511193824044577443804176352166260545142913765232447232435680031679844375121851726152704056052308145329462214506235975272
|
1523931874562867093043098309857318517646743713481211329309098812009096150549479848725816251378223800164862977933084900375159363748694273341005880020300342
|
[
[
5.96978944,
0,
0
],
[
2.98489472,
5.16998931,
0
],
[
2.98489472,
1.72332977,
12.34573577
]
] |
[
[
2.98489472,
1.7233297699999999,
9.815309321932027
],
[
2.9848946901510525,
1.7233297527667024,
2.5167289776885147
],
[
5.96978944,
3.4466595399999997,
6.175893454465153
],
[
5.9697864252563315,
3.4466577994369323,
0.010659678635891099
]
] |
[
true,
true,
true
] |
CdClK2
|
CdClK2
|
A2BC
|
[
"Cd",
"Cl",
"K"
] |
[
0.25,
0.25,
0.5
] |
[
19,
19,
48,
17
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005109658_2_13__id_5886510"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000837102213032635798553
|
10008371022130326357985535401671710264691869028034017735712417841227567642891860924807807557337695549910256664595503042688051550451309793064147692384258654
| 2025-04-16T21:22:14
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -22.93441
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000023338481859340338,
0,
0
],
[
0,
-0.000023338481859340338,
0
],
[
0,
0,
-0.000023338481859340338
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_8391616755815509746499310
|
8391616755815509746499310934173873837579792582381763547223259134640907020462928155462949185256404619021594647684085280062606132783863074571431947709958167
|
6444311248351058442677766447109450339249509879760479942438927428616120360040710270280799236724440745419963820478906019249099853435813552598264505793837844
|
[
[
5.10869392,
0,
0
],
[
2.55434696,
4.42425871,
0
],
[
2.55434696,
1.4747529,
4.17123112
]
] |
[
[
0,
0,
0
],
[
5.10869392,
2.9495058050000003,
2.08561556
],
[
2.55434696,
1.4747529025000001,
1.04280778
],
[
7.6630408800000005,
4.4242587075,
3.12842334
]
] |
[
true,
true,
true
] |
ErInIrSm
|
ErInIrSm
|
ABCD
|
[
"Er",
"In",
"Ir",
"Sm"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
77,
49,
62,
68
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001385447_0_0__id_6877325",
"alexandria_3d__file_alex_go_aae_038__id_agm001385447__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_038__id_agm001385447__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000812337466592754096554
|
10008123374665927540965541928062564259598433919702710185512736427438229188419215666781508552608783287494636913439601390105576844615531014767614323712682103
| 2025-04-16T16:08:27
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -46.798662
|
[
[
0.02451727,
1.34773441,
0.24671293
],
[
-0.13103624,
-1.60447903,
-0.02585411
],
[
-0.10220099,
-0.11117945,
-0.36441662
],
[
-0.30976296,
0.58483476,
0.14887835
],
[
-0.25482085,
-0.3772354,
0.7074969
],
[
0.04189339,
0.1798967,
0.49665387
],
[
0.17726902,
-0.46370215,
-0.09551228
],
[
-0.44491161,
0.55924861,
0.21528219
],
[
0.96268226,
0.08740814,
-1.31491043
],
[
0.03637071,
-0.20252659,
-0.01433079
]
] |
[
[
0.00539279559308871,
-0.007278642138203895,
0.003980401250528597
],
[
-0.007278642138203895,
0.003457823193821004,
0.01940127077530253
],
[
0.003980401250528597,
0.01940127077530253,
-0.0007298384552735074
]
] | false
| null | null | null | null | null | 1.631989
| 0.851453
| null |
CO_1990139871106746636645331
|
1990139871106746636645331992265048391111086463854345410023074155928353560760007141893436471491080620539979770636715807769754915806518494516842975657492286
|
75814158212156464148532779525742315443155281266689441779132020436015625046819562014923164056966613445127940377681063623622970444934506310622637337237558
|
[
[
3.83405027,
-0.03193645,
1.52553748
],
[
-1.41950459,
2.12138091,
-1.88154975
],
[
-1.30111568,
-0.43042374,
8.62205808
]
] |
[
[
-1.6915299663016592,
1.6240967114621037,
1.6335902516315841
],
[
1.602333881377438,
1.5666986286860591,
5.1416883058089375
],
[
-0.08029657007199398,
0.5630928637261159,
6.625404462062371
],
[
-0.4178892688508481,
0.33382460914371853,
1.4165468018930005
],
[
-0.04860173988488414,
1.5464676012837837,
3.3686637634873273
],
[
1.421798015862562,
0.5036446917141848,
2.026092139529454
],
[
1.7405974461942957,
0.7038856558340725,
7.2628429186760695
],
[
-0.5423945934016361,
0.9892398237587543,
4.791884789288734
],
[
1.851866209771917,
0.061997709996740896,
3.9278562648929634
],
[
1.931670838953618,
0.3149702171574167,
9.418747265189902
]
] |
[
true,
true,
true
] |
H7TbV2
|
H7TbV2
|
A7B2C
|
[
"H",
"Tb",
"V"
] |
[
0.7,
0.1,
0.2
] |
[
1,
1,
1,
1,
1,
1,
1,
23,
23,
65
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006207796_2_89__id_10241853"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000838004573402446861733
|
10008380045734024468617338442526488911756398292392466398254371588633611240698374850051932763063633151521958259120430525358243153496670963395359005311644840
| 2025-04-16T17:45:43
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -215.905456
|
[
[
0.06594367,
-0.04658997,
0
],
[
-0.06594367,
0.04658997,
0
],
[
0,
0,
-0.14358229
],
[
0,
0,
0.14358229
],
[
-0.17240462,
0.12180587,
0
],
[
0.17240462,
-0.12180587,
0
],
[
0,
0,
-0.57903474
],
[
0,
0,
0.57903474
],
[
-0.19127405,
0.13513734,
-0.82590948
],
[
-0.06121347,
0.26080949,
-0.18655671
],
[
0.06121347,
-0.26080949,
-0.18655671
],
[
0.19127405,
-0.13513734,
-0.82590948
],
[
-0.26627475,
-0.02943525,
-0.18655671
],
[
0.26627475,
0.02943525,
-0.18655671
],
[
0,
0,
0
],
[
-0.02554275,
0.00792131,
-0.30552506
],
[
0.01599954,
-0.02142881,
-0.30552506
],
[
-0.19127405,
0.13513734,
0.82590948
],
[
0.02554275,
-0.00792131,
0.30552506
],
[
-0.02554275,
0.00792131,
0.30552506
],
[
0.19127405,
-0.13513734,
0.82590948
],
[
0.01599954,
-0.02142881,
0.30552506
],
[
-0.01599954,
0.02142881,
0.30552506
],
[
0,
0,
0
],
[
0.06121347,
-0.26080949,
0.18655671
],
[
-0.26627475,
-0.02943525,
0.18655671
],
[
0,
0,
0
],
[
-0.01599954,
0.02142881,
-0.30552506
],
[
0.02554275,
-0.00792131,
-0.30552506
],
[
0,
0,
0
],
[
0.26627475,
0.02943525,
0.18655671
],
[
-0.06121347,
0.26080949,
0.18655671
]
] |
[
[
-0.06683148533682562,
0.0023474381358292756,
0
],
[
0.0023474381358292756,
-0.0651674022729567,
0
],
[
0,
0,
-0.06824693064451438
]
] | false
| null | null | null | null | null | 0.858472
| 0.328999
| null |
CO_5968379274140260113994972
|
5968379274140260113994972126820076046172551317540272281715423323355877661922719317544067559012990796453846823931014272938563430840056873355985956123709079
|
5232751284315751935514366935225766498953903980653093144877907394542482257296319672589790813716760951443621267890558720079738857196916898938665920287365139
|
[
[
6.36981609,
0.01351104,
0
],
[
-2.11530358,
6.00834672,
0
],
[
0,
0,
10.40614956
]
] |
[
[
0.0010685442828719527,
4.513105212957312,
2.60153739
],
[
4.2534439657171275,
1.508752547042688,
2.60153739
],
[
0,
0,
5.220000278197844
],
[
0,
0,
-0.016925498197844398
],
[
0.01005992973211045,
4.506945797556618,
7.8046121699999995
],
[
4.244634588313067,
1.5151695775183533,
7.8046121699999995
],
[
2.127256255,
3.01092888,
5.237512891353864
],
[
2.127256255,
3.01092888,
-0.034438111353864
],
[
0.0006315606198670221,
4.513413946994832,
5.260060728097481
],
[
4.248270992551232,
3.7770718880437197,
6.531102591895411
],
[
0.006241517448767553,
2.2447858719562794,
6.531102591895411
],
[
4.253880949380132,
1.5084438130051678,
5.260060728097481
],
[
2.113724630365347,
0.75582455477196,
6.531102591895411
],
[
2.1407878796346527,
5.266033205228039,
6.531102591895411
],
[
2.127256255,
3.01092888,
2.60153739
],
[
-0.023498188503561668,
2.25061025687783,
3.9439437949884453
],
[
2.129149858797281,
0.729739388542579,
3.9439437949884453
],
[
0.0006315606198670221,
4.513413946994832,
-0.056985948097480796
],
[
4.278010698503561,
3.771247503122169,
1.2591309850115542
],
[
-0.023498188503561668,
2.25061025687783,
1.2591309850115542
],
[
4.253880949380132,
1.5084438130051678,
-0.056985948097480796
],
[
2.129149858797281,
0.729739388542579,
1.2591309850115542
],
[
2.1253626512027184,
5.29211837145742,
1.2591309850115542
],
[
2.127256255,
3.01092888,
7.8046121699999995
],
[
0.006241517448767553,
2.2447858719562794,
9.078121748104587
],
[
2.113724630365347,
0.75582455477196,
9.078121748104587
],
[
0,
0,
2.60153739
],
[
2.1253626512027184,
5.29211837145742,
3.9439437949884453
],
[
4.278010698503561,
3.771247503122169,
3.9439437949884453
],
[
0,
0,
7.8046121699999995
],
[
2.1407878796346527,
5.266033205228039,
9.078121748104587
],
[
4.248270992551232,
3.7770718880437197,
9.078121748104587
]
] |
[
true,
true,
true
] |
Au4Fe24Mg4
|
AuFe6Mg
|
A6BC
|
[
"Au",
"Fe",
"Mg"
] |
[
0.125,
0.75,
0.125
] |
[
12,
12,
12,
12,
79,
79,
79,
79,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006217308_1_97__id_7738041"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000818669745514513308590
|
10008186697455145133085904889804766300517419784814651990324952178719031487091086771539543978860707307035249797781408373599274811182884782293543334983172514
| 2025-04-16T17:08:55
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -77.140191
|
[
[
0.04354204,
-0.02514716,
0
],
[
-0.04354204,
0.02514716,
0
],
[
0,
0,
0
],
[
-0.02626119,
0.01516683,
0
],
[
0.02626119,
-0.01516683,
0
],
[
0,
0,
0
],
[
0.26359415,
-0.44554266,
-0.3549243
],
[
-0.23602979,
-0.40868296,
0.32196131
],
[
-0.26359415,
0.44554266,
0.3549243
],
[
-0.51764677,
0.00565337,
-0.3549243
],
[
0.23602979,
0.40868296,
-0.32196131
],
[
0.51764677,
-0.00565337,
0.3549243
]
] |
[
[
-0.04785859257621243,
0.0007201772981956622,
-0.00037341616850036617
],
[
0.0007201772981956622,
-0.047027543075979956,
-0.0006465659538102279
],
[
-0.00037341616850036617,
-0.0006465659538102279,
-0.04475603255538405
]
] | false
| null | null | null | null | null | 0.627663
| 0.317874
| null |
CO_1091487175218223057155371
|
10914871752182230571553714827508992256300460059478405353435633587834886201475036780093633478136766920212002269975342085736870182300132933961225387986828009
|
6675722004951289597647046993069776610620320364979492351465496177845796974212809051232050269542967062824501865058753885696037944761137532709130919511902016
|
[
[
5.51587102,
0.00322317,
-0.00082026
],
[
-2.75380118,
4.77927008,
-0.00082026
],
[
-0.92192636,
-1.59630526,
6.29676841
]
] |
[
[
-1.8420704728579742,
3.18833507126671,
3.1475639450000004
],
[
3.6822139528579743,
-0.002147081266709816,
3.1475639450000004
],
[
0.9200717399999998,
1.5930939949999998,
3.1475639450000004
],
[
0.004077520658541722,
3.18649134247821,
-0.00082026
],
[
2.7579923193414575,
1.59600190752179,
-0.00082026
],
[
0,
0,
0
],
[
2.7213374554637824,
1.6541578017107628,
5.246596439008525
],
[
1.8733101252834203,
3.2436156740709907,
1.0559214013561624
],
[
-0.8811939754637835,
1.5320301882892373,
1.0485314509914745
],
[
0.0727686877891156,
3.183805939248197,
5.246596439008525
],
[
-0.033166645283420504,
-0.0574276840709913,
5.239206488643837
],
[
1.7673747922108844,
0.0023820507518022005,
1.0485314509914745
]
] |
[
true,
true,
true
] |
FeO6Rb3Sc2
|
FeO6Rb3Sc2
|
A6B3C2D
|
[
"Fe",
"O",
"Rb",
"Sc"
] |
[
0.08333333333333333,
0.5,
0.25,
0.16666666666666666
] |
[
37,
37,
37,
21,
21,
26,
8,
8,
8,
8,
8,
8
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004624550_2_13__id_876946"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000896028424404668346542
|
10008960284244046683465428786960945311602881002463476068121705642949353120480974329571637432292354907617327193520444435256526327822535107758334324140088954
| 2025-04-16T16:04:42
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -40.466035
|
[
[
0,
0,
0.47227602
],
[
0,
0,
-0.47227602
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.01810410779525463,
0,
0
],
[
0,
0.01810410779525463,
0
],
[
0,
0,
0.010267453335941226
]
] | false
| null | null | null | null | null | 0.472276
| 0.236138
| null |
CO_6562622928386909884564372
|
6562622928386909884564372119521691548896292968458682139771480971153673910065883357417505614908654259413766909155083323820047910295553602307442339263940440
|
9095407415109737446659238736707385478699689902040613384914962366451497165827610468220452744318430250108333615052086921704822422568455855766864848921729055
|
[
[
3.59454028,
0,
0
],
[
0,
3.59454028,
0
],
[
0,
0,
8.5242741
]
] |
[
[
0,
0,
6.433226786171276
],
[
0,
0,
2.091047313828723
],
[
1.79727014,
1.79727014,
4.26213705
],
[
1.79727014,
1.79727014,
0
]
] |
[
true,
true,
true
] |
AgGd2Pa
|
AgGd2Pa
|
A2BC
|
[
"Ag",
"Gd",
"Pa"
] |
[
0.25,
0.5,
0.25
] |
[
64,
64,
91,
47
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001134682_2_9__id_6125780",
"alexandria_3d__file_alex_go_aae_009__id_agm001134682__trajectory_0__frame_1"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000883816614350282064493
|
10008838166143502820644937167977357544197794904983838306570773441509063539408332066376746495062527309911234276786446245520921143575072921565010509447064195
| 2025-04-16T16:55:31
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -68.754003
|
[
[
0,
-0.00317229,
0.00201474
],
[
0,
-0.00317229,
-0.00201474
],
[
0,
0.00317229,
-0.00201474
],
[
0,
0.00317229,
0.00201474
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00059246,
-0.00180052
],
[
0,
-0.00059246,
0.00180052
],
[
0,
0.00059246,
0.00180052
],
[
0,
0.00059246,
-0.00180052
],
[
0,
0.00178749,
0.00084431
],
[
0,
-0.00178749,
-0.00084431
],
[
0,
-0.00081044,
0.00236601
],
[
0,
-0.00178749,
0.00084431
],
[
0,
-0.00081044,
-0.00236601
],
[
0,
0.00081044,
-0.00236601
],
[
0,
0.00178749,
-0.00084431
],
[
0,
0.00081044,
0.00236601
]
] |
[
[
-0.000055789929049999534,
0,
0
],
[
0,
-0.00008599057570270097,
0
],
[
0,
0,
-0.000015985734448684826
]
] | false
| null | null | null | null | null | 0.003758
| 0.002251
| null |
CO_6389499425178576796489904
|
6389499425178576796489904412078289400464132192198494796541296920216350020704251543288596341014406445212165748049852661340129008418501263359132046049423496
|
4709897508711833264481081237894392120193113851480014669562063753983665608129832881138567416499598447245701967022041626217858342280281991948940459591084997
|
[
[
4.5820707,
0,
0
],
[
0,
6.88696932,
0
],
[
0,
0,
16.89206844
]
] |
[
[
0,
1.9180935442766327,
13.60738765732877
],
[
2.29103535,
5.361578204276633,
11.730715002671229
],
[
0,
4.968875775723368,
3.2846807826712308
],
[
2.29103535,
1.5253911157233673,
5.161353437328769
],
[
0,
0,
0
],
[
2.29103535,
3.44348466,
8.44603422
],
[
0,
5.900780588553405,
6.9328966148431235
],
[
2.29103535,
2.4572959285534046,
1.5131376051568763
],
[
0,
0.9861887314465957,
9.959171825156876
],
[
2.29103535,
4.429673391446595,
15.378930834843123
],
[
2.29103535,
1.753579687251269,
15.75569794831489
],
[
2.29103535,
5.133389632748731,
1.136370491685109
],
[
0,
1.5746933450823037,
2.8710911559691605
],
[
0,
1.6899049727487314,
7.309663728314891
],
[
2.29103535,
5.018171118112984,
5.574943064030839
],
[
0,
5.312282861887017,
14.02097728403084
],
[
0,
5.19706434725127,
9.58240471168511
],
[
2.29103535,
1.8687982018870166,
11.317125375969159
]
] |
[
true,
true,
true
] |
Ca6Ga4Sb8
|
Ca3Ga2Sb4
|
A4B3C2
|
[
"Ca",
"Ga",
"Sb"
] |
[
0.3333333333333333,
0.2222222222222222,
0.4444444444444444
] |
[
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
51,
51,
51,
51,
51,
51,
51,
51
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005691709_0_0__id_5650455",
"alexandria_3d__file_alex_go_aad_053__id_agm005691709__trajectory_1__frame_8",
"alexandria_3d__file_alex_go_aad_053__id_agm005691709__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000824668303627072013323
|
1000824668303627072013323110721407910359581872630749743188900258939916089594018045816777542182877649235670956381196079206633886862213191257646494056281727
| 2025-04-16T16:51:20
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -13.804472
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0003955480761437909,
-0.00004592821668016691,
-0.00006044805781252853
],
[
-0.00004592821668016691,
0.0003456987717892432,
-0.00021427713745353387
],
[
-0.00006044805781252853,
-0.00021427713745353387,
0.0002264866090848403
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_2060031749821546449256063
|
2060031749821546449256063937272030791238726470617405544554403335455821273084773648488644918597435113490724285309883649205379527713153340529526869266912601
|
8300967219906865820071510539095594741902037275511829101440743309646313566234673906789531828739760029345514228565773234526880142971907577944780180638760604
|
[
[
2.79841321,
0.02725618,
0.03587301
],
[
-0.04492885,
4.39228769,
0.11216945
],
[
-0.04492885,
-1.06905454,
4.26167755
]
] |
[
[
1.3542777550000002,
1.6752446650000001,
2.204860005
],
[
-0.022464425,
2.196143845,
0.056084725
],
[
-0.022464425,
-0.53452727,
2.130838775
],
[
1.399206605,
0.01362809,
0.017936505
]
] |
[
true,
true,
true
] |
AlCu2Zn
|
AlCu2Zn
|
A2BC
|
[
"Al",
"Cu",
"Zn"
] |
[
0.25,
0.5,
0.25
] |
[
13,
29,
29,
30
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003278467_2_1__id_7685778",
"alexandria_3d__file_alex_go_aag_015__id_agm003278467__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000825148293604627329713
|
1000825148293604627329713281524551051148397970614714293823169547276081428516475899211867783689030667210423338143850229717963033483889384511033824040600170
| 2025-04-16T16:57:14
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -52.439402
|
[
[
0,
0,
-0.00344109
],
[
0,
0,
0.00344109
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00154331
],
[
0,
0,
-0.00154331
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00401526
],
[
0,
0,
-0.00401526
]
] |
[
[
0.00028484936933614754,
0,
0
],
[
0,
0.00028484936933614754,
0
],
[
0,
0,
0.00020040093946676073
]
] | false
| null | null | null | null | null | 0.004015
| 0.0018
| null |
CO_2223426761245150900974574
|
2223426761245150900974574314315669076908585222262361855462855681426401396474558329254776263059831504759701899083914331493309696062769678283863383635545087
|
12044674500908106882068471634208088366780781975230529352983348529806360520247683975136693859785426860923856809519253643505757978899476981574795687094591410
|
[
[
4.06480996,
0,
0
],
[
0,
4.06480996,
0
],
[
0,
0,
10.26173765
]
] |
[
[
2.03240498,
0,
2.5083473397792853
],
[
0,
2.03240498,
7.753390310220716
],
[
2.03240498,
2.03240498,
5.130868825
],
[
0,
0,
5.130868825
],
[
2.03240498,
0,
8.957900556257782
],
[
0,
2.03240498,
1.3038370937422181
],
[
2.03240498,
2.03240498,
0
],
[
0,
0,
0
],
[
2.03240498,
0,
6.60438867641904
],
[
0,
2.03240498,
3.65734897358096
]
] |
[
true,
true,
true
] |
AlCu3Pm2Si4
|
AlCu3Pm2Si4
|
A4B3C2D
|
[
"Al",
"Cu",
"Pm",
"Si"
] |
[
0.1,
0.3,
0.2,
0.4
] |
[
61,
61,
13,
29,
29,
29,
14,
14,
14,
14
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004520762_0_0__id_1720250",
"alexandria_3d__file_alex_go_aab_058__id_agm004520762__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_058__id_agm004520762__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000859811692910971521896
|
10008598116929109715218966015327301004322547593537750288621280156792712827107040121397905820769268206692077584915899254715936774446178527162286022978975504
| 2025-04-16T16:49:48
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -33.584711
|
[
[
0,
0,
-0.20032429
],
[
0,
0,
0.13792428
],
[
0,
0,
0.13792428
],
[
0.50900367,
0.50900367,
-0.32222923
],
[
0.50900367,
-0.50900367,
-0.32222923
],
[
-0.50900367,
0.50900367,
-0.32222923
],
[
-0.50900367,
-0.50900367,
-0.32222923
],
[
0,
0,
1.21339265
]
] |
[
[
-0.006287309213743335,
0,
0
],
[
0,
-0.006287309213743335,
0
],
[
0,
0,
0.018817271884136087
]
] | false
| null | null | null | null | null | 1.213393
| 0.605531
| null |
CO_8693420709720618404548136
|
8693420709720618404548136669908401886206725869678602682692996306569675415720885865882881997428709334276335725031080832560608819553745645705677767301018631
|
251994089572555383382030010515029226430225302708982516643893616987411664286693333393879780156796471918841384391811017598350151266543621601531459897147987
|
[
[
-2.28935227,
2.28935227,
5.91463167
],
[
2.28935227,
-2.28935227,
5.91463167
],
[
2.28935227,
2.28935227,
-5.91463167
]
] |
[
[
-2.1972787601828267e-17,
2.1972787601828267e-17,
6.479635022468455
],
[
2.28935227,
0,
1.5434961208413078
],
[
-2.220446049250313e-16,
2.28935227,
1.5434961208413087
],
[
1.0594522953135714,
1.0594522953135714,
0.20525700064824412
],
[
-1.2298999517929061,
1.2298999517929061,
6.119888611501929
],
[
1.229899951792906,
-1.229899951792906,
6.119888611501928
],
[
1.2298999746864288,
1.2298999746864288,
6.119888552355612
],
[
1.8239611298361066e-17,
-1.8239611298361066e-17,
4.720127681091242
]
] |
[
true,
true,
true
] |
H5Ge2Tc
|
Ge2H5Tc
|
A5B2C
|
[
"Ge",
"H",
"Tc"
] |
[
0.25,
0.625,
0.125
] |
[
43,
32,
32,
1,
1,
1,
1,
1
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm011716647_2_79__id_10396040",
"alexandria_3d__file_alex_go_aao_009__id_agm011716647__trajectory_0__frame_3"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000836996704068137190691
|
10008369967040681371906913149302832499716201992448109791676341421070444344838517903262885180331964747984845125004892516221211914779393202623459418572950046
| 2025-04-16T16:59:46
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -67.715864
|
[
[
0,
0,
-0.00059681
],
[
0,
0,
-0.0014306
],
[
0,
0,
0
],
[
0,
0,
0.0014306
],
[
0,
0,
0.00059681
],
[
0,
0,
0
],
[
0.00042899,
-0.00067909,
-0.00024679
],
[
-0.00042899,
0.00067909,
-0.00024679
],
[
0.00189869,
-0.00217419,
0
],
[
-0.00189869,
0.00217419,
0
],
[
0.00042899,
-0.00067909,
0.00024679
],
[
-0.00042899,
0.00067909,
0.00024679
]
] |
[
[
-0.000017055335626078313,
0.00001978590848752447,
0
],
[
0.00001978590848752447,
-0.00001785543468092529,
0
],
[
0,
0,
-0.00005032950734216581
]
] | false
| null | null | null | null | null | 0.002887
| 0.001099
| null |
CO_7747662411490644535016673
|
7747662411490644535016673656845867666237474860206864249844176587203995158385933854935663879266817758596026431362929024581539955979251277833525062466127879
|
11296467370167733671344123183137893851767286916227250447008212052535570775394303847764277368542647098368762781601283366006730628887011417006955311644051373
|
[
[
7.88354177,
0.21598128,
0
],
[
2.42677745,
7.50295761,
0
],
[
1.21338872,
3.7514788,
6.82894245
]
] |
[
[
5.1551608079248386,
3.859473155634017,
4.548074647358632
],
[
9.096931718856707,
3.967463872327687,
2.275275171932516
],
[
5.15515961,
3.859469445,
0
],
[
2.4267762211432937,
7.502953817672314,
4.5536672780674845
],
[
6.368547132075161,
7.610944534365982,
2.280867802641368
],
[
0,
0,
0
],
[
6.523402355646711,
2.0319053664650717,
2.269095115594115
],
[
3.786916861030527,
5.687033520212166,
2.269095115594115
],
[
3.7846451896835394,
5.674304031173798,
6.82894245
],
[
7.73906275031646,
5.7961136588262026,
0
],
[
7.736791078969473,
5.783384169787833,
4.559847334405886
],
[
5.000305584353289,
9.43851232353493,
4.559847334405886
]
] |
[
true,
true,
true
] |
NdPr5Sb6
|
NdPr5Sb6
|
A6B5C
|
[
"Nd",
"Pr",
"Sb"
] |
[
0.08333333333333333,
0.4166666666666667,
0.5
] |
[
59,
59,
59,
59,
59,
60,
51,
51,
51,
51,
51,
51
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003678103_0_0__id_2290136"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000834646429770795610246
|
10008346464297707956102460497541175816741733012767039407329309559865923465013308278473580722635453955725765272932986785841346683250825341559254361571205984
| 2025-04-16T18:04:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -5.95937
|
[
[
0,
0,
0
],
[
0.10298886,
0.02074366,
-0.5516292
],
[
-0.10298886,
-0.02074366,
0.5516292
],
[
-0.00031197,
-0.0568606,
0.0016709
],
[
0.00031197,
0.0568606,
-0.0016709
]
] |
[
[
0.000688840347357539,
-0.00008966701182311998,
0.00036788058341888396
],
[
-0.00008966701182311998,
0.0014035545150304068,
0.0004802781385087104
],
[
0.00036788058341888396,
0.0004802781385087104,
-0.0012129198521381895
]
] | false
| null | null | null | null | null | 0.561544
| 0.247372
| null |
CO_1183683972365541516459715
|
11836839723655415164597154087419373193745866223110012707283786719677136092596262864701110406467896938300626688590923265930296252949056229405010623389305085
|
5581879216318835776363748871298778912930904165525008116815025999644861807665387812914408374534457761441371262348274240264948589977481100565131979541671194
|
[
[
4.49420465,
0.00000106,
0.83906426
],
[
2.19046834,
3.98842647,
0.72288222
],
[
-0.45678775,
-0.34257632,
14.90211616
]
] |
[
[
0.8668402949999999,
1.822925075,
7.8124991900000005
],
[
3.5191600010136366,
0.6933664479019113,
6.06160272285283
],
[
2.7087252389863634,
2.9524847620980883,
10.402459917147171
],
[
4.047056016048735,
3.5864383320828677,
3.2340895790857513
],
[
2.1808292239512657,
0.059412877917131686,
13.229973060914249
]
] |
[
true,
true,
true
] |
KNa2Sr2
|
KNa2Sr2
|
A2B2C
|
[
"K",
"Na",
"Sr"
] |
[
0.2,
0.4,
0.4
] |
[
19,
11,
11,
38,
38
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005847710_2_65__id_3858250",
"alexandria_3d__file_alex_go_aad_010__id_agm005847710__trajectory_0__frame_13"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000876379532570805337589
|
10008763795325708053375890266332796372228106307841600234582043597130928014243939889271084810597525128015907523733891168381223709742147255185863418098034691
| 2025-04-16T18:04:10
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -66.740547
|
[
[
0.00020036,
0.00275591,
-0.00122589
],
[
-0.00020036,
-0.00275591,
0.00122589
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00074799,
0.00013946,
-0.00195214
],
[
-0.0004644,
-0.00191863,
0.00068812
],
[
-0.0008865,
-0.00111439,
-0.00120788
],
[
0.0008865,
0.00111439,
0.00120788
],
[
0.0004644,
0.00191863,
-0.00068812
],
[
0.00074799,
-0.00013946,
0.00195214
]
] |
[
[
0.0000678226286598427,
0.000002186534839243112,
0.000001185789990526368
],
[
0.000002186534839243112,
0.00004499374105459422,
0.00008220388956508233
],
[
0.000001185789990526368,
0.00008220388956508233,
0.0000027712425349104187
]
] | false
| null | null | null | null | null | 0.003023
| 0.001815
| null |
CO_5690029189786496622820854
|
5690029189786496622820854619974739083508461619344174105625549118623497962041280165077151376997327646746494817054596285636062105332351146950208247395089761
|
11740603600822083199247902022718966381832322137595552012767602052488867649968602232335818620119524563019873338266126519685731968945038753615251637687367633
|
[
[
5.35836523,
-0.04696898,
-0.12388657
],
[
-0.05060136,
5.41382065,
-0.13574902
],
[
2.55264283,
2.56501883,
4.63587124
]
] |
[
[
5.300764876267914,
2.5539464089068193,
2.410147700918669
],
[
2.559644313527496,
5.37792236826361,
1.9660650849505208
],
[
5.307763703101988,
5.36685171053973,
-0.25963282613760874
],
[
2.6538815668561164,
2.683426048506963,
-0.12981322188913907
],
[
2.6929482913892198,
3.0530116119258537,
2.788750711643621
],
[
6.795865849641393,
6.383025042274281,
3.8115692560311993
],
[
1.5678415432850419,
4.386388204188641,
-0.3162070011526673
],
[
3.739921995807756,
0.9804633398249348,
0.05659060619749352
],
[
1.064538463826357,
1.5488470824094698,
0.5646844978405369
],
[
5.167458617951756,
4.878858093109771,
1.587491760850209
]
] |
[
true,
true,
true
] |
O6PdSr2Tc
|
O6PdSr2Tc
|
A6B2CD
|
[
"O",
"Pd",
"Sr",
"Tc"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
38,
38,
43,
46,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004923735_2_0__id_1347386"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000857748042405603140799
|
10008577480424056031407991060276526044835715824999292563054220996320970680266047083151612505170775550368895329603550709787249979763514005902071253248546778
| 2025-04-16T16:56:16
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -90.370139
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05945016,
-0.01089425,
-0.13351782
],
[
-0.05945016,
0.01089425,
0.13351782
],
[
0.00139898,
0.05429233,
-0.08328383
],
[
-0.00139898,
-0.05429233,
0.08328383
],
[
0.09178862,
-0.00173816,
-0.13470861
],
[
-0.09178862,
0.00173816,
0.13470861
],
[
-0.06594422,
0.01381492,
-0.05878779
],
[
0.06594422,
-0.01381492,
0.05878779
]
] |
[
[
-0.002823651663161256,
-0.0005056625121614058,
0.0006336579699266075
],
[
-0.0005056625121614058,
-0.0019349992502399646,
0.00019087428691057828
],
[
0.0006336579699266075,
0.00019087428691057828,
-0.0004592559899123951
]
] | false
| null | null | null | null | null | 0.163017
| 0.066456
| null |
CO_1277963449993598390978342
|
12779634499935983909783422234116635351400160467288168657693463696313849402148329790174595236477060819269125894938465737891086804963622445023235593266583436
|
10725150977603437380840568098402778781409693631477921676433029648076560249555757494565278149628616876385885044210274401000230629008466964228644709717529422
|
[
[
8.47421744,
0,
0
],
[
-4.23710872,
7.34727902,
-0.02826268
],
[
0,
-4.87291005,
7.75837597
]
] |
[
[
0,
0,
0
],
[
-2.11855436,
3.67363951,
-0.01413134
],
[
2.11855436,
3.67363951,
-0.01413134
],
[
4.23710872,
-2.436455025,
3.879187985
],
[
2.11855436,
1.2371844850000002,
3.865056645
],
[
-2.11855436,
1.2371844850000002,
3.865056645
],
[
0,
-2.436455025,
3.879187985
],
[
-4.237108752747076e-8,
2.4569133051733116,
2.2810530043251593
],
[
4.237108762371087,
0.01745566482668881,
5.449060285674841
],
[
4.237104482891279,
2.382672002711722,
2.2749607440859094
],
[
0.000004237108719884475,
0.09169696728827903,
5.455152545914091
],
[
6.288901584906366,
-1.179636161776476,
2.290204323523475
],
[
-2.0517928649063664,
3.6540051317764766,
5.439908966476525
],
[
2.1853158550936334,
-1.179636161776476,
2.290204323523475
],
[
2.051792864906367,
3.6540051317764766,
5.439908966476525
]
] |
[
true,
true,
true
] |
BiK3Np3Se8
|
BiK3Np3Se8
|
A8B3C3D
|
[
"Bi",
"K",
"Np",
"Se"
] |
[
0.06666666666666667,
0.2,
0.2,
0.5333333333333333
] |
[
19,
19,
19,
93,
93,
93,
83,
34,
34,
34,
34,
34,
34,
34,
34
] | 15
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004691950_2_11__id_835204"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000827989045875118613670
|
10008279890458751186136703924492062178660841141684261604367690702268673558209671188356362431175457360691886575325982648415351394509199419059856191714866682
| 2025-04-16T17:58:24
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -27.998591
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00094674
],
[
0,
0,
0.00094674
]
] |
[
[
0.000024783522293673954,
-0.00007152591575252126,
0
],
[
-0.00007152591575252126,
0.000022999842540206414,
0
],
[
0,
0,
0.00005374880576961669
]
] | false
| null | null | null | null | null | 0.000947
| 0.000473
| null |
CO_4645304965298621970767749
|
4645304965298621970767749401449398914815808007103876265479212009899001486393382314536100303819483668748831143963911384438158552164730307350281278053574210
|
11948384003283386517138255466999218501729903041426110468800755981973979083066995345754300503816172890025056105763620292823087730616173645343788848297306881
|
[
[
3.28463204,
0.01910369,
0
],
[
-0.02184988,
3.28461492,
0
],
[
0,
0,
10.22518813
]
] |
[
[
1.63139108,
1.651859305,
2.5562970325
],
[
1.63139108,
1.651859305,
7.6688910974999995
],
[
0,
0,
9.229910956460301
],
[
0,
0,
6.107871238539698
]
] |
[
true,
true,
true
] |
KTcZr2
|
KTcZr2
|
A2BC
|
[
"K",
"Tc",
"Zr"
] |
[
0.25,
0.25,
0.5
] |
[
19,
43,
40,
40
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004406872_0_0__id_7802937",
"alexandria_3d__file_alex_go_aag_021__id_agm004406872__trajectory_0__frame_7",
"alexandria_3d__file_alex_go_aag_021__id_agm004406872__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_021__id_agm004406872__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000872622657941132334330
|
10008726226579411323343302710648719153022670620939913706624125572943753196361927907014788505704269730069973028521354007108782666715497351367714012581196207
| 2025-04-16T17:06:11
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -18.351446
|
[
[
0.04086597,
0.02600158,
0
],
[
-0.04086597,
-0.02600158,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000647928484614672,
0.00034236699180275546,
0.0005335316025103243
],
[
0.00034236699180275546,
0.0003276748475694647,
-0.0008385368582704513
],
[
0.0005335316025103243,
-0.0008385368582704513,
0.00007749726115589068
]
] | false
| null | null | null | null | null | 0.048437
| 0.024218
| null |
CO_6797129874960064595274941
|
6797129874960064595274941038174453382706931124940125612316013326147675844394377231284042827232506884352212189290273897850160262627922559807162676116767767
|
10219511856131889239273869715803137026310791904297422651533520351683287209149130167522905027524885572177461455652508857131378989779174797989509297230226849
|
[
[
5.397792,
0,
0
],
[
2.28681105,
4.88944309,
0
],
[
-3.81699519,
-2.48449245,
2.89724067
]
] |
[
[
7.65954655644914,
4.8735005229663155,
0
],
[
3.8673580185508603,
2.460664112033685,
0
],
[
2.7115491675000003,
-0.019885452499999845,
1.448620335
],
[
1.1560586924999998,
2.4248360925000005,
1.448620335
]
] |
[
true,
true,
true
] |
Ag2MnSb
|
Ag2MnSb
|
A2BC
|
[
"Ag",
"Mn",
"Sb"
] |
[
0.5,
0.25,
0.25
] |
[
47,
47,
25,
51
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004101337_2_11__id_8433632",
"alexandria_3d__file_alex_go_aag_049__id_agm004101337__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000800114778356857232595
|
10008001147783568572325951491741272449163184572704029720798072155215970131402008518597515557218852849164897294404398838234859864501051636660432378644916113
| 2025-04-16T18:09:29
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -6.261022
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.002308286353693871,
0,
0
],
[
0,
0.002308286353693871,
0
],
[
0,
0,
0.002498492580675161
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_4635359352993424353958293
|
4635359352993424353958293121609176954583281904064025011180405438224894684984527244172286787221899665958347663538984349073006827931007627197545946281435350
|
8256856649484026768956975764838447540372767217245466947826092157202713334975296107000757725409062527999262459556728178677748285178400887165286210656823605
|
[
[
2.8286645,
-4.89939063,
0
],
[
2.8286645,
4.89939063,
0
],
[
0,
0,
5.930539
]
] |
[
[
0,
0,
0
],
[
2.8286645,
1.6331302426626042,
0
],
[
2.8286645,
-1.6331302426626042,
0
],
[
1.41433225,
-2.449695315,
2.9652695
],
[
1.41433225,
2.449695315,
2.9652695
],
[
2.8286645,
0,
2.9652695
]
] |
[
true,
true,
true
] |
FeHg5
|
FeHg5
|
A5B
|
[
"Fe",
"Hg"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
26,
80,
80,
80,
80,
80
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005433037_2_5__id_7446679",
"alexandria_3d__file_alex_go_aag_005__id_agm005433037__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000858396878699915595500
|
10008583968786999155955007766117302142155937542566233891069860255643289731892246405644950782034943244032244569425991636687248537223200653653932138760522672
| 2025-04-16T18:03:12
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -88.064031
|
[
[
0.02800471,
0.06751492,
0.11258085
],
[
-0.02800471,
-0.06751492,
-0.11258085
],
[
0,
0,
0
],
[
-0.00095007,
-0.02929116,
-0.00381935
],
[
0.00661709,
-0.01104794,
0.02660113
],
[
0.00095007,
0.02929116,
0.00381935
],
[
-0.00661709,
0.01104794,
-0.02660113
],
[
0.05176109,
0.1247878,
0.20808314
],
[
-0.05176109,
-0.1247878,
-0.20808314
],
[
0.03751137,
-0.26701405,
0.15079795
],
[
-0.03751137,
0.26701405,
-0.15079795
]
] |
[
[
0.0416050331496636,
0.0030601992853645818,
-0.005884231711790061
],
[
0.0030601992853645818,
0.003544520539292593,
0.01230224934262129
],
[
-0.005884231711790061,
0.01230224934262129,
0.01941385723408504
]
] | false
| null | null | null | null | null | 0.30894
| 0.136431
| null |
CO_5108792395199541107934243
|
5108792395199541107934243483383589057051187215379736687207334110122796390400366635206090398892582013241295062219914389350711154604450209691305762562344987
|
6569500799800765428846131947259354703500528592555115026901660048030829884593299267073145221263388495988499070089622203050688835944125741565817456309381524
|
[
[
4.123863,
-0.000001,
-1.025822
],
[
-0.847605,
6.033436,
-3.407423
],
[
-0.174866,
0.510978,
8.09904
]
] |
[
[
0.34354488714,
0.8282323494899999,
1.38107398065
],
[
2.75784711286,
5.71618065051,
2.28472101935
],
[
-0.4238025,
3.016718,
-1.7037115
],
[
1.109912575744,
1.095453238923,
4.461923186533
],
[
2.3231743841159997,
3.0878831843249994,
0.5373054709030001
],
[
1.9914794242559997,
5.448959761077,
-0.7961281865330001
],
[
0.778217615884,
3.456529815675,
3.128489529097
],
[
0.20171626863199987,
4.524743816752999,
0.8109079986950003
],
[
2.899675731368,
2.019669183247,
2.8548870013050007
],
[
1.388162657055,
4.796032077324,
-3.221502209507
],
[
1.888095342945,
1.237402922676,
-1.211742790493
]
] |
[
true,
true,
true
] |
Al4Ir4Pa3
|
Al4Ir4Pa3
|
A4B4C3
|
[
"Al",
"Ir",
"Pa"
] |
[
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] |
[
91,
91,
91,
13,
13,
13,
13,
77,
77,
77,
77
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005702124_2_33__id_5629937"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000805768752039303970703
|
1000805768752039303970703416837966327696334100894334834855017490741073666155995208827597428378874698756229117047193515776331347053031088376465696524805426
| 2025-04-16T17:10:51
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -23.189133
|
[
[
0,
0,
-0.00346731
],
[
0,
0,
0.00049528
],
[
0,
0,
-0.00049528
],
[
0,
0,
0.00346731
],
[
0,
0,
0
],
[
0,
0,
-0.00157067
],
[
0,
0,
-0.00361142
],
[
0,
0,
0
],
[
0,
0,
0.00361142
],
[
0,
0,
0.00157067
]
] |
[
[
0.00008189022252396108,
0,
0
],
[
0,
0.00008189022252396108,
0
],
[
0,
0,
0.00003041106664986233
]
] | false
| null | null | null | null | null | 0.003611
| 0.001829
| null |
CO_4231995697981734345325176
|
4231995697981734345325176136998624690918248734315005211806567140747190665171800753630898241501920913365964674937998290501058575410933995106946211225889410
|
2608218160002082303406491651664754920848483831709287475193719722218036277353299559327534123058491562203236239316940005267806834483525215996612807778403501
|
[
[
3.6177105,
0,
0
],
[
0,
3.6177105,
0
],
[
0,
0,
21.64792538
]
] |
[
[
0,
0,
4.146067819300603
],
[
0,
0,
8.574478055932095
],
[
0,
0,
13.073447324067907
],
[
0,
0,
17.5018575606994
],
[
0,
0,
0
],
[
1.80885525,
1.80885525,
2.037186460575798
],
[
1.80885525,
1.80885525,
6.336800200366442
],
[
1.80885525,
1.80885525,
10.82396269
],
[
1.80885525,
1.80885525,
15.311125179633558
],
[
1.80885525,
1.80885525,
19.610738919424204
]
] |
[
true,
true,
true
] |
DyNa4Tl5
|
DyNa4Tl5
|
A5B4C
|
[
"Dy",
"Na",
"Tl"
] |
[
0.1,
0.4,
0.5
] |
[
11,
11,
11,
11,
66,
81,
81,
81,
81,
81
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003647095_0_0__id_2777934",
"alexandria_3d__file_alex_go_aac_028__id_agm003647095__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000887326737485559986373
|
10008873267374855599863737545252473142604675715098748398211212437554181516107480432190748686672095933435128096607896612075249170143639880604757170482274399
| 2025-04-16T18:11:11
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -8.773266
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0005638079898762682,
0.00005471656424260314,
-7.052905312248082e-10
],
[
0.00005471656424260314,
-0.0006077930156749919,
-4.743546935671277e-10
],
[
-7.052905312248082e-10,
-4.743546935671277e-10,
-0.0006447739697288686
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_2037715311599018799492566
|
2037715311599018799492566303025495461226298169739697155908643960272975480994730536952041533512698909069421412654912531213964015872832244757543485106837714
|
6859831141153962864013862132637256077927990332527993302019475747012736737893740689358382487165746916648035220121988645335932855653616070210380124974890413
|
[
[
6.067314,
0,
0
],
[
2.26273236,
5.62959514,
0
],
[
-4.16501947,
-2.81479507,
3.39732846
]
] |
[
[
0,
0,
0
],
[
1.131368035,
2.81479882,
1.69866423
],
[
4.16502318,
2.81479757,
0
],
[
3.033658855,
0.0000012499999999526779,
1.69866423
]
] |
[
true,
true,
true
] |
Cd2KY
|
Cd2KY
|
A2BC
|
[
"Cd",
"K",
"Y"
] |
[
0.5,
0.25,
0.25
] |
[
48,
48,
19,
39
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004138235_2_2__id_8569564",
"alexandria_3d__file_alex_go_aag_055__id_agm004138235__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000848223008269321420902
|
1000848223008269321420902107255876544459105268790816362045360567074962880082954134163032726769895248991224148806371674040331971982824372945669294553050069
| 2025-04-16T18:10:37
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -27.352165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00168825,
-0.00030372
],
[
0,
-0.00168825,
0.00030372
],
[
0,
-0.00168825,
-0.00030372
],
[
0,
0.00168825,
0.00030372
],
[
0,
0,
-0.00166397
],
[
0,
0,
-0.00302449
],
[
0,
0,
0.00302449
],
[
0,
0,
0.00166397
],
[
0,
0,
0
]
] |
[
[
-0.0025729773587269164,
0,
0
],
[
0,
-0.002328953076432259,
0
],
[
0,
0,
-0.002617534499976646
]
] | false
| null | null | null | null | null | 0.003024
| 0.001353
| null |
CO_1523016458988155492775771
|
1523016458988155492775771501942355241941405949976787362065712638198453332710104830544534635398905231437866699472949133947856921637999434704170787437818174
|
7596338244891379218400306155672494167091795578633188238859426207329735434450662928057649803496916762103234600764171280709790046264813763760903697544976598
|
[
[
4.8340861,
0,
0
],
[
0,
6.2346163,
0
],
[
0,
0,
10.97745985
]
] |
[
[
0,
3.11730815,
0
],
[
0,
0,
5.488729925
],
[
2.41704305,
3.11730815,
5.488729925
],
[
2.41704305,
4.666467216105914,
2.7461789877402127
],
[
2.41704305,
1.568149083894085,
8.231280862259789
],
[
2.41704305,
1.568149083894085,
2.7461789877402127
],
[
2.41704305,
4.666467216105914,
8.231280862259789
],
[
0,
3.11730815,
3.652095728029637
],
[
0,
0,
9.010530888832031
],
[
0,
0,
1.9669289611679683
],
[
0,
3.11730815,
7.325364121970363
],
[
2.41704305,
0,
0
]
] |
[
true,
true,
true
] |
In5Mg5Sr2
|
In5Mg5Sr2
|
A5B5C2
|
[
"In",
"Mg",
"Sr"
] |
[
0.4166666666666667,
0.4166666666666667,
0.16666666666666666
] |
[
38,
38,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003373228_2_11__id_2103637",
"alexandria_3d__file_alex_go_aac_005__id_agm003373228__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000861178253998968729449
|
10008611782539989687294492837601933892334025730827770536454157295578339837847110119240549632960503272914475927938294146503288085418706326717004095454828904
| 2025-04-16T19:02:23
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -85.695625
|
[
[
-0.12621027,
0.13860953,
0.05965705
],
[
-0.06910827,
0.1742575,
-0.05965705
],
[
0.12621027,
-0.13860953,
-0.05965705
],
[
0.06910827,
-0.1742575,
0.05965705
],
[
0.33574508,
-0.53780645,
0
],
[
-0.33574508,
0.53780645,
0
],
[
-0.05989325,
0.03418376,
0.29622142
],
[
-0.0044109,
0.06882054,
-0.29622142
],
[
0.05989325,
-0.03418376,
-0.29622142
],
[
0.0044109,
-0.06882054,
0.29622142
]
] |
[
[
0.012159443151949407,
0.00767861037933328,
0.00999246985766527
],
[
0.00767861037933328,
0.004653264635878527,
0.006238157616486424
],
[
0.00999246985766527,
0.006238157616486424,
-0.006441310012904165
]
] | false
| null | null | null | null | null | 0.634004
| 0.327148
| null |
CO_7245598991787243189695266
|
7245598991787243189695266359847249442390921058034882225607202967723281937600973391487916713188226051164829157103975995032755083681372208462049844713429052
|
11114024226417381802316565268222176428136713975864657463538047927529261400055882876155123985617454985750429396443717993662675596754602426570582020577181009
|
[
[
5.908847,
0.232533,
1.022343
],
[
2.803638,
5.206549,
1.022343
],
[
0.261302,
0.163128,
7.755286
]
] |
[
[
3.4519501889349997,
1.312540032353,
1.883831079067
],
[
6.148077399606,
2.9956945416629996,
4.038497920933
],
[
5.521836811065,
4.289669967647,
7.916140920933
],
[
2.8257096003939997,
2.606515458337,
5.761474079067
],
[
3.246115974722,
4.643196964672,
2.9611644999999998
],
[
5.727671025278001,
0.9590130353279999,
6.838807500000001
],
[
4.568452216361,
0.272587477622,
4.65626520926
],
[
6.853415681175,
1.6990584855139998,
9.02134979074
],
[
4.405334783639,
5.329622522378,
5.14370679074
],
[
2.1203713188249997,
3.9031515144860003,
0.7786222092599999
]
] |
[
true,
true,
true
] |
Ce4Ru4U2
|
Ce2Ru2U
|
A2B2C
|
[
"Ce",
"Ru",
"U"
] |
[
0.4,
0.4,
0.2
] |
[
58,
58,
58,
58,
92,
92,
44,
44,
44,
44
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005938592_2_36__id_5354606"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000834497806525347010279
|
10008344978065253470102796460252635609109605102768794269374487106822697245180608365954681349832426466406165057480487555295020843288969235864776365714449866
| 2025-04-16T19:05:56
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -29.715309
|
[
[
-0.00048052,
-0.50331638,
-0.0992728
],
[
0.00048052,
0.50331638,
0.0992728
],
[
-0.00110639,
-0.92332206,
-0.55346494
],
[
0.00110639,
0.92332206,
0.55346494
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.011689490001825396,
-0.000010967854462403602,
-0.000006706186359550704
],
[
-0.000010967854462403602,
-0.022248056123925688,
-0.0037345644995196276
],
[
-0.000006706186359550704,
-0.0037345644995196276,
-0.0067175632950042365
]
] | false
| null | null | null | null | null | 1.076498
| 0.529837
| null |
CO_1220766069443963528413363
|
12207660694439635284133631996939943128577080906687455251345166206352953733095621662957494751903221663405111276204234204687170065833339865764693946770947077
|
5966606490429229209480899757253725270186621605811878317177270202993474775225615233224605414680579977716789659270884888438146035850336519869751857625606314
|
[
[
3.64684412,
-0.00308133,
-0.00015013
],
[
-1.82114211,
6.80373508,
-5.61712035
],
[
0.00304141,
-4.70836502,
11.51635927
]
] |
[
[
1.8255719321317938,
2.153165152744058,
1.8936998209748395
],
[
0.003886500489466046,
-0.06148286566257699,
4.006606290061021
],
[
0.001517733399178009,
4.796580076970645,
-3.466796017366407
],
[
1.8264650450957216,
-2.703690105611224,
9.364603161341646
],
[
0.004392392261820073,
4.44695853823244,
0.14099165353806065
],
[
3.64618637771369,
-0.00237695753096,
-0.00027361468051000006
]
] |
[
true,
true,
true
] |
Sm4ThTm
|
Sm4ThTm
|
A4BC
|
[
"Sm",
"Th",
"Tm"
] |
[
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] |
[
62,
62,
62,
62,
69,
90
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005748820_2_30__id_5326635"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000822427209858057202017
|
10008224272098580572020175403887055757831862904785832675067776094562158821994929011937172750728601258703691301390523072090528076302188906519851481431694497
| 2025-04-16T18:57:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -31.453642
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000035860053912977434,
0,
0
],
[
0,
-0.000010340358100923801,
0
],
[
0,
0,
-0.000010340358100923801
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1075571909483134694028075
|
10755719094831346940280751080858085810165432050931877061936361301825657554969981263961321352378685119401199957309218592804627847194042097043125463372552853
|
10755719094831346940280751080858085810165432050931877061936361301825657554969981263961321352378685119401199957309218592804627847194042097043125463372552853
|
[
[
5.15740756,
0,
0
],
[
0,
4.9155186,
0
],
[
0,
0,
4.9155186
]
] |
[
[
0,
0,
2.4577593
],
[
0,
2.4577593,
0
],
[
2.57870378,
0,
0
],
[
2.57870378,
2.4577593,
2.4577593
]
] |
[
true,
true,
true
] |
Eu2PmSb
|
Eu2PmSb
|
A2BC
|
[
"Eu",
"Pm",
"Sb"
] |
[
0.5,
0.25,
0.25
] |
[
63,
63,
51,
61
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001222602_0_0__id_6860119",
"alexandria_3d__file_alex_go_aae_038__id_agm001222602__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_038__id_agm001222602__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000895316073172348979122
|
10008953160731723489791227306712241728640037800568450211218773456188042777003091510184880900341175284687862682524633915867626224567940523667437459708915865
| 2025-04-16T18:13:42
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -12.577791
|
[
[
0.00049752,
0.00027781,
-0.00329256
],
[
-0.00049752,
-0.00027781,
0.00329256
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00019624564228318568,
0.00003245040485863517,
0.00002839047793450364
],
[
0.00003245040485863517,
-0.00023624049002225961,
0.00001585283399486739
],
[
0.00002839047793450364,
0.00001585283399486739,
-0.00012381063200195215
]
] | false
| null | null | null | null | null | 0.003342
| 0.001671
| null |
CO_3145388794471854835911589
|
3145388794471854835911589568308111418422625819181742517380084849844276399686934441009213063806416336606325958524721158325270012041416366669514040442028672
|
10056422208704662375300919268941290523739996348512149800251501640669623621229917514006676322385504356402692917848106453049847938094695332132307830285987240
|
[
[
4.26915665,
-0.04455225,
0.01046102
],
[
2.20179525,
3.65783831,
0.01046102
],
[
1.91930618,
1.07171284,
4.6910348
]
] |
[
[
6.4268289694547525,
3.588648452387806,
0.7063934134767943
],
[
4.239251970545248,
2.3671370576121937,
1.6705070465232055
],
[
6.29269356,
3.513749175,
3.5339676299999994
],
[
2.09756452,
1.171249725,
1.17798921
]
] |
[
true,
true,
true
] |
Cu2PbZn
|
Cu2PbZn
|
A2BC
|
[
"Cu",
"Pb",
"Zn"
] |
[
0.5,
0.25,
0.25
] |
[
29,
29,
82,
30
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004370770_0_0__id_8311921"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000873367980499108459086
|
10008733679804991084590868075057536135965557314492521267181044361500137800211398424463158405626534612781173419653756164155118320364078148241440171599006503
| 2025-04-16T18:59:11
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -83.908228
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.99240425,
0.06220289,
1.18673691
],
[
0.55007141,
0.82834585,
1.18673691
],
[
0.44233284,
0.89054874,
1.18673691
],
[
-0.55007141,
-0.82834585,
-1.18673691
],
[
-0.55007141,
0.82834585,
-1.18673691
],
[
0.99240425,
0.06220289,
-1.18673691
],
[
-0.44233284,
0.89054874,
-1.18673691
],
[
-0.44233284,
-0.89054874,
-1.18673691
],
[
-0.99240425,
-0.06220289,
1.18673691
],
[
0.44233284,
-0.89054874,
1.18673691
],
[
0.55007141,
-0.82834585,
1.18673691
],
[
0.99240425,
-0.06220289,
-1.18673691
]
] |
[
[
0.07191552535729026,
0,
0
],
[
0,
0.07191552535729026,
0
],
[
0,
0,
0.06377403595427623
]
] | false
| null | null | null | null | null | 1.548251
| 1.032167
| null |
CO_8587624997948483750951526
|
8587624997948483750951526108544236562312133072873042616968879016317460845020235256543877465928050249242771953481649102028071764581971491943849979724273920
|
7222193819625150643694550646664991757765682657296547998138542356246851472079332472417220886182969751552625600141850509426216563902229690433941243164612427
|
[
[
7.45832845,
0,
0
],
[
-3.72916422,
6.4591019,
0
],
[
0,
0,
14.43597997
]
] |
[
[
-3.395830905361663e-8,
4.306067954863673,
3.6089949925
],
[
3.7291642639583085,
2.153033945136327,
10.8269849775
],
[
3.7291642639583085,
2.153033945136327,
3.6089949925
],
[
-3.395830905361663e-8,
4.306067954863673,
10.8269849775
],
[
0,
0,
0
],
[
0,
0,
7.217989985
],
[
2.4658849734479724,
4.123624420960349,
2.0509992165875346
],
[
6.067388979133774,
2.261764205835262,
2.0509992165875346
],
[
-1.0749454926958606,
6.385401544999411,
9.268989201587534
],
[
-2.338224749133775,
4.197337694164738,
12.384980753412465
],
[
1.3909394743678951,
2.261764205835262,
5.166990768412465
],
[
4.992443482936235,
4.123624420960349,
5.166990768412465
],
[
1.0749455025817585,
6.385401544999411,
12.384980753412465
],
[
4.80410972269586,
0.073700355000589,
5.166990768412465
],
[
-1.2632792529362344,
2.335477479039651,
9.268989201587534
],
[
2.6542187274182427,
0.073700355000589,
2.0509992165875346
],
[
2.3382247556321056,
4.197337694164738,
9.268989201587534
],
[
1.263279256552027,
2.335477479039651,
12.384980753412465
]
] |
[
true,
true,
true
] |
O12Pb2Pd2U2
|
O6PbPdU
|
A6BCD
|
[
"O",
"Pb",
"Pd",
"U"
] |
[
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] |
[
92,
92,
46,
46,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005081443_2_19__id_1360676"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000894335413439070812435
|
1000894335413439070812435073088672388938491942780405428211752945305160725626962303824917410406707671599440635293638094285650243228756681172574774468571076
| 2025-04-16T17:09:42
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -42.393644
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00099796
],
[
0,
0,
0.00099796
],
[
0,
0,
-0.00099796
],
[
0,
0,
-0.00099796
],
[
0,
0,
-0.00099796
],
[
0,
0,
0.00099796
]
] |
[
[
0.0004222196424650263,
0,
0
],
[
0,
0.0004222196424650263,
0
],
[
0,
0,
0.0003378814189222752
]
] | false
| null | null | null | null | null | 0.000998
| 0.000665
| null |
CO_1051315591231597239344324
|
1051315591231597239344324979261914369937175087011479686962984174771436109544301910871860490018921612507341164704208369367246318378618093845489035542459613
|
6871226325383926308464434153451449885972268753493199889871967829172084265765985370861178868428669562151728511787171420177965924074522660158701153146157055
|
[
[
2.20419832,
-3.81778348,
0
],
[
2.20419832,
3.81778348,
0
],
[
0,
0,
4.90449583
]
] |
[
[
0,
0,
0
],
[
2.20419832,
1.2725945187852234,
2.452247915
],
[
2.20419832,
-1.2725945187852234,
2.452247915
],
[
1.10209916,
1.90889174,
1.288812193254936
],
[
2.20419832,
0,
1.288812193254936
],
[
1.10209916,
1.90889174,
3.6156836367450644
],
[
1.10209916,
-1.90889174,
3.6156836367450644
],
[
2.20419832,
0,
3.6156836367450644
],
[
1.10209916,
-1.90889174,
1.288812193254936
]
] |
[
true,
true,
true
] |
H6Cr2Sr
|
Cr2H6Sr
|
A6B2C
|
[
"Cr",
"H",
"Sr"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
38,
24,
24,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006459908_0_0__id_9791291",
"alexandria_3d__file_alex_go_aak_007__id_agm006459908__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000809434125208583789557
|
10008094341252085837895576478111837582086990147119085408281792409376986488399791888207375493864638233058697117656193842030717439137728185746534472263844980
| 2025-04-16T21:17:32
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -32.51165
|
[
[
0,
0,
0.14142742
],
[
0,
0,
-0.14142742
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03964544643541462,
0,
0
],
[
0,
-0.03964544643541462,
0
],
[
0,
0,
-0.002495177159684092
]
] | false
| null | null | null | null | null | 0.141427
| 0.070714
| null |
CO_1189642464270631014529092
|
11896424642706310145290920236929563050186340457873178655856390391491154555460271899586565971940195337334576115127831872520598802136941560763202624030696428
|
9347375177324114377545818199802529287056192462285376790217260180090856211243147663821193523879427784129037688167778620364820669662516831599762338754846197
|
[
[
2.97607818,
0,
0
],
[
1.48803909,
2.57735931,
0
],
[
1.48803909,
0.85911977,
4.80117683
]
] |
[
[
1.488040592919481,
0.8591206377109677,
1.1340462732819159
],
[
4.46411576708052,
2.5773584422890323,
3.6671305567180843
],
[
0,
0,
0
],
[
2.97607818,
1.71823954,
2.400588415
]
] |
[
true,
true,
true
] |
B2MnV
|
B2MnV
|
A2BC
|
[
"B",
"Mn",
"V"
] |
[
0.5,
0.25,
0.25
] |
[
5,
5,
25,
23
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001942480_2_9__id_6161647",
"alexandria_3d__file_alex_go_aae_011__id_agm001942480__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000832245831474261176885
|
10008322458314742611768850040760882068778397161566737017702388844781681185657006904677986507389836145510692862615616804685459972279123108220759740087786734
| 2025-04-16T21:09:01
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -23.82562
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00018151558088195518,
0,
0
],
[
0,
-0.00018151558088195518,
0
],
[
0,
0,
-0.00018151558088195518
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1180004645367601605783543
|
11800046453676016057835436209283125892029131526920071075774525841028690875630757979741724544203935614078659847385861799649962304623875813040991322143720468
|
3579333006580199333946089590975362478918380126849431324011803666395760972925184248366762881463451113641869723194249595429617044449217302129642586616739819
|
[
[
4.59907991,
0,
0
],
[
2.29953995,
3.98292003,
0
],
[
2.29953995,
1.32764001,
3.75513302
]
] |
[
[
4.599079905,
2.65528002,
1.87756651
],
[
6.898619857500002,
3.9829200300000003,
2.816349765
],
[
0,
0,
0
],
[
2.2995399525,
1.32764001,
0.938783255
]
] |
[
true,
true,
true
] |
LiRuSc2
|
LiRuSc2
|
A2BC
|
[
"Li",
"Ru",
"Sc"
] |
[
0.25,
0.25,
0.5
] |
[
3,
44,
21,
21
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003858200_0_0__id_8042090"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000889783517235437304766
|
10008897835172354373047668097686045654133236757046760856199735604142473062521345323578806482701258243510173196087440789513273235838058101784125048038711925
| 2025-04-16T20:03:53
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -29.288587
|
[
[
0,
0,
0.00318808
],
[
0,
0,
-0.00318808
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00007193871044157981,
0,
0
],
[
0,
-0.00007193871044157981,
0
],
[
0,
0,
0.00009695718186327939
]
] | false
| null | null | null | null | null | 0.003188
| 0.001594
| null |
CO_6614111794502707475500627
|
6614111794502707475500627469373729319000715883133937326330611664019666125237417823312801400687743425582266169177609975331916014590725301457092415059695091
|
5521732350049939883624061555013607515398093013620364770921447173460423454987357920177934420279825840901053144851570682613676956901759325889934464241881023
|
[
[
2.72316348,
0,
0
],
[
1.36158174,
2.35832875,
0
],
[
1.36158174,
0.78610958,
5.57739247
]
] |
[
[
1.3615831151975575,
0.7861103767700109,
0.8935009508423857
],
[
4.084743844802443,
2.3583279532299892,
4.683891519157615
],
[
0,
0,
0
],
[
2.72316348,
1.572219165,
2.788696235
]
] |
[
true,
true,
true
] |
H2FePu
|
FeH2Pu
|
A2BC
|
[
"Fe",
"H",
"Pu"
] |
[
0.25,
0.5,
0.25
] |
[
1,
1,
26,
94
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001946733_0_0__id_7138066",
"alexandria_3d__file_alex_go_aae_048__id_agm001946733__trajectory_2__frame_4"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000819692721021630302282
|
10008196927210216303022825604890335917257501067990641457237513038035132020795582971860193255595513303953632554735614784317696513773716932260209435967779409
| 2025-04-16T21:14:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -26.618552
|
[
[
0,
0,
0
],
[
0,
-0.00156773,
-0.00976663
],
[
0,
0.00156773,
0.00976663
],
[
0,
-0.00894973,
0.00128992
],
[
0,
0.00894973,
-0.00128992
]
] |
[
[
-0.017003480731354836,
0,
-6.241509125883259e-12
],
[
0,
-0.017440080717223257,
0.00014308284244313448
],
[
-6.241509125883259e-12,
0.00014308284244313448,
-0.01844709933742656
]
] | false
| null | null | null | null | null | 0.009892
| 0.007574
| null |
CO_9793421172909512553053133
|
979342117290951255305313360831403186893249601840788774851580827427582960694532201049244905399421484952342549163759339261458669120070438033318075711076313
|
3498139636415789141617312983604181322089314386835859759455441816805443471859522520232942536405266521935008715428556381681825599402207119667399683799998038
|
[
[
3.67861024,
0,
0
],
[
0,
5.39333267,
0.1010433
],
[
-1.83930512,
-1.44837293,
5.56612644
]
] |
[
[
0,
0,
0
],
[
-0.0000018393051201177514,
1.2273589301704066,
3.9813098655742816
],
[
1.83930695930512,
2.717600809829594,
1.685859874425718
],
[
1.8393069593051197,
0.0003526323065514371,
2.420181658724215
],
[
-0.0000018393051199648456,
3.9446071076934484,
3.2469880812757848
]
] |
[
true,
true,
true
] |
Er2Ni2Pm
|
Er2Ni2Pm
|
A2B2C
|
[
"Er",
"Ni",
"Pm"
] |
[
0.4,
0.4,
0.2
] |
[
61,
68,
68,
28,
28
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003399489_2_21__id_2563657",
"alexandria_3d__file_alex_go_aac_021__id_agm003399489__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000876465143072416035015
|
10008764651430724160350157833342313593847987907139272857125628494786499041884506238652870379815086534753350741543522693659922942693826208727844501757764303
| 2025-04-16T19:01:02
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -13.103325
|
[
[
0.00172536,
0.00077873,
-0.00083259
],
[
-0.00307042,
-0.00180488,
0.00191658
],
[
-0.00201248,
-0.00125657,
-0.00133915
],
[
0.00335754,
0.00228271,
0.00025516
]
] |
[
[
0.000029600943731359184,
-0.00011534473016322273,
-0.00005570935116718438
],
[
-0.00011534473016322273,
0.00017658571865736714,
0.000019498471388504736
],
[
-0.00005570935116718438,
0.000019498471388504736,
-0.00008257779965228663
]
] | false
| null | null | null | null | null | 0.004068
| 0.003226
| null |
CO_7440169312669620537864582
|
7440169312669620537864582590694404510028884956115165229887043011502212987917062363405154595955954555927152000810919756344582222734023540338991037322746389
|
240397444711001086175715876156709876272029387542180932100882194541243405235718878457288604582572598852599415618178708923620936384953968827656671442533972
|
[
[
6.19618189,
0.36585319,
-0.16442087
],
[
3.33857456,
5.201926,
0.58673034
],
[
-4.46825868,
-3.0850025,
2.86685821
]
] |
[
[
1.2726381860816751,
2.8977015196058296,
2.223685548556125
],
[
-0.9783785934622435,
1.401364978583675,
3.2864008226784716
],
[
3.1722211241251235,
0.8030583085553618,
1.5583305039834694
],
[
0.7694339027596007,
-0.8035484061057789,
2.752351503302841
]
] |
[
true,
true,
true
] |
Al2InTe
|
Al2InTe
|
A2BC
|
[
"Al",
"In",
"Te"
] |
[
0.5,
0.25,
0.25
] |
[
52,
13,
13,
49
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004127967_0_0__id_7730641"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000805121941621313343500
|
1000805121941621313343500543500007463587616367965353687301147635921037313732559844670609802429359720920827212132503031449607006563671090923560089431360599
| 2025-04-16T18:12:42
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -18.574146
|
[
[
0,
0,
-0.00620751
],
[
0,
0,
0.00620751
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0028005003579190915,
0,
0
],
[
0,
-0.0028005003579190915,
0
],
[
0,
0,
-0.002616952360661984
]
] | false
| null | null | null | null | null | 0.006208
| 0.003104
| null |
CO_1067077523582910682638311
|
10670775235829106826383115626287608617869023210496844457942772301162104310074497317587257977023922796849465885798524503182910700653068458658401710249460482
|
2611028281615341992778336559589490558621389504547838971235302036557005093296073909219487720645782936102817615899217515998605045015076491016450435908757008
|
[
[
3.22018908,
0,
0
],
[
1.61009454,
2.78876555,
0
],
[
1.61009454,
0.92958852,
11.64291707
]
] |
[
[
1.6100961500945399,
0.9295894486862153,
8.491290725438189
],
[
4.83028200990546,
2.788764621313785,
3.1516263445618105
],
[
0,
0,
0
],
[
3.22018908,
1.859177035,
5.821458535
]
] |
[
true,
true,
true
] |
CdHfTm2
|
CdHfTm2
|
A2BC
|
[
"Cd",
"Hf",
"Tm"
] |
[
0.25,
0.25,
0.5
] |
[
69,
69,
72,
48
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001938829_2_7__id_6893696"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000886891130637165110101
|
10008868911306371651101017302079965228594011697811894208969594778660377399694749961149213643407469632860775449645119193349911316731218802219895754602982258
| 2025-04-16T19:01:13
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -104.240841
|
[
[
0,
0,
0.01091998
],
[
0,
0,
0
],
[
0,
0,
-0.01091998
],
[
0,
0,
0
],
[
0,
0,
0.0039736
],
[
0,
0,
-0.0039736
],
[
-0.00383661,
0.00221507,
0.00026462
],
[
0,
-0.00443013,
0.00026462
],
[
0.00383661,
0.00221507,
0.00026462
],
[
-0.00383661,
-0.00221507,
-0.00026462
],
[
0,
0.00443013,
-0.00026462
],
[
0.00383661,
-0.00221507,
-0.00026462
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0005445163527379316,
0,
0
],
[
0,
0.0005445163527379316,
0
],
[
0,
0,
0.00005656165420436024
]
] | false
| null | null | null | null | null | 0.01092
| 0.003761
| null |
CO_5910715581088828817411538
|
591071558108882881741153893387989006541493300595508607374110668772034269114547291262338292428903631780908358353384721457223143784972501435148893464726046
|
1172275089499612671364413895735699546012423318259568314166432253453831627697085935538182954506603351007205395637270307212131040100476619522555363008692470
|
[
[
6.24479975,
0,
0
],
[
-3.12239988,
5.40815523,
0
],
[
0,
0,
8.99042982
]
] |
[
[
-3.4557332106999183e-8,
3.605436838027184,
6.511083427682311
],
[
0,
0,
0
],
[
3.1223999045573327,
1.8027183919728158,
2.4793463923176873
],
[
0,
0,
4.49521491
],
[
-3.4557332106999183e-8,
3.605436838027184,
1.5750416713612343
],
[
3.1223999045573327,
1.8027183919728158,
7.4153881486387645
],
[
4.925600633507748,
0.7616399653125525,
6.501779501574489
],
[
3.1223998714083177,
3.884875299374895,
6.501779501574489
],
[
1.319199115083935,
0.7616399653125525,
6.501779501574489
],
[
1.8032007549160656,
4.646515264687448,
2.4886503184255107
],
[
-1.4083174626478012e-9,
1.523279930625105,
2.4886503184255107
],
[
-1.8032007635077474,
4.646515264687448,
2.4886503184255107
],
[
3.122399875,
0,
0
],
[
-1.56119994,
2.704077615,
0
],
[
1.561199935,
2.704077615,
0
]
] |
[
true,
true,
true
] |
As2GaRh9Y3
|
As2GaRh9Y3
|
A9B3C2D
|
[
"As",
"Ga",
"Rh",
"Y"
] |
[
0.13333333333333333,
0.06666666666666667,
0.6,
0.2
] |
[
39,
39,
39,
31,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 15
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004677487_2_17__id_890012"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000877484658087433544191
|
10008774846580874335441919093197563014659771858827774028095608667541789269465471292353693752507849184147007461227877669252099056727516462732294003997248581
| 2025-04-16T21:22:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -34.948455
|
[
[
0.00025571,
0.00021076,
-0.35997101
],
[
-0.00010584,
-0.0000854,
-0.35985509
],
[
0.00010133,
0.00048268,
0.12772592
],
[
-2.22728035,
2.22760367,
0.38800476
],
[
2.22577656,
2.2257127,
0.38747936
],
[
-2.2260358,
-2.22622978,
0.38771136
],
[
2.22748166,
-2.22748611,
0.38747387
],
[
-0.00019327,
-0.00020853,
-0.95856918
]
] |
[
[
0.015353451349026203,
0.00001709426079774188,
0.000011922446471889001
],
[
0.00001709426079774188,
0.015348853416498437,
-0.000008618328853847173
],
[
0.000011922446471889001,
-0.000008618328853847173,
0.0722261456619053
]
] | false
| null | null | null | null | null | 3.173885
| 1.812167
| null |
CO_2332611244705291328573883
|
2332611244705291328573883599037434730817552000311140112671965332816101113709146561226247371878003411625397535245728873993030414077142977664970773948076320
|
4639606435386045392224417222124615997883142503834117864037016575340279816803313000279451206097181782359759857292882514853915658051920615663310784748623984
|
[
[
7.1822459,
0.00015088,
-0.00072505
],
[
0.00031474,
7.18233162,
0.00054616
],
[
-3.59148607,
-3.59053597,
5.5895316
]
] |
[
[
0.00013865229100659373,
3.591506536580663,
2.7554936168090416
],
[
3.5909246063457543,
0.00048518844168302187,
2.754885199880013
],
[
-0.000009946379328697353,
-0.000013317263848100836,
-0.0312574456949922
],
[
5.485119107557943,
1.6974022674387228,
0.07798711606609761
],
[
1.6973068721437468,
1.6972872387133884,
0.07827441780564069
],
[
5.4852752516308705,
5.4851836947274855,
0.0783356258989172
],
[
1.6975161643140646,
5.485106525482268,
0.0786821732381965
],
[
3.5911058401616867,
3.5915924142180664,
2.8930892706051528
]
] |
[
true,
true,
true
] |
Pd5TlY2
|
Pd5TlY2
|
A5B2C
|
[
"Pd",
"Tl",
"Y"
] |
[
0.625,
0.125,
0.25
] |
[
39,
39,
81,
46,
46,
46,
46,
46
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003469529_2_75__id_2216339",
"alexandria_3d__file_alex_go_aac_009__id_agm003469529__trajectory_0__frame_2"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000836375996782937885782
|
1000836375996782937885782071630623708546535322013820212851308361231180132173337492173245382891166616701788678424346476943522534078618471756825177876224557
| 2025-04-16T18:57:59
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -33.793471
|
[
[
0,
0,
0.00432661
],
[
0,
0,
-0.00432661
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000027105881733759975,
0,
0
],
[
0,
-0.000027105881733759975,
0
],
[
0,
0,
-0.00020924555735472132
]
] | false
| null | null | null | null | null | 0.004327
| 0.002163
| null |
CO_4992538039269827872416676
|
4992538039269827872416676453583793770404650408322330885009580596683407950119574071147280279386650332115531878726133637115776817010458361962174409011413932
|
4222229832100135978414015647010915988674495759673797947976853186839759608626173080376213921598213165403015547010770658585380194516426795178496821955077376
|
[
[
2.99528165,
0,
0
],
[
1.49764082,
2.59399,
0
],
[
1.49764082,
0.86466333,
8.40397462
]
] |
[
[
4.492920970029836,
2.5939891330073257,
5.872716961677118
],
[
1.4976423199701643,
0.8646641969926743,
2.5312576583228816
],
[
2.995281645,
1.7293266649999999,
4.20198731
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
HAsNp2
|
AsHNp2
|
A2BC
|
[
"As",
"H",
"Np"
] |
[
0.25,
0.25,
0.5
] |
[
93,
93,
1,
33
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001945672_0_0__id_7108426",
"alexandria_3d__file_alex_go_aae_047__id_agm001945672__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000865749858840997902364
|
10008657498588409979023648833940463408050279207841017626062864103507995073025843000981102653277232313378137580042127035794933191110941085768398109231643494
| 2025-04-16T20:04:36
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -77.905469
|
[
[
0.12901712,
0,
0.05905289
],
[
-0.12901712,
0,
-0.05905289
],
[
-0.1407478,
-0.01642568,
-0.1819987
],
[
-0.20156949,
0.1007994,
-0.04911718
],
[
-0.21341011,
-0.08437372,
-0.02324812
],
[
0.21341011,
0.08437372,
0.02324812
],
[
0.20156949,
-0.1007994,
0.04911718
],
[
0.1407478,
0.01642568,
0.1819987
],
[
-0.03442395,
0.16441643,
0.30449302
],
[
0.20662538,
0.16997467,
-0.22214485
],
[
0.08810408,
-0.3343911,
0.0367972
],
[
-0.08810408,
0.3343911,
-0.0367972
],
[
-0.20662538,
-0.16997467,
0.22214485
],
[
0.03442395,
-0.16441643,
-0.30449302
]
] |
[
[
-0.011209040824121356,
0,
-0.008795318448077058
],
[
0,
0.008006726077175324,
0
],
[
-0.008795318448077058,
0,
0.003980988929182608
]
] | false
| null | null | null | null | null | 0.347755
| 0.268162
| null |
CO_3910297703078015661268769
|
3910297703078015661268769884479461395184976319160827577845143172327874025988933162149532462173591993098028208009036736101502397666208761764719496686328129
|
4348634579584914659602807517679909852110293273316329333515456339009362352972974523862044200431640444578248243668656739185307657581257732887598804465433984
|
[
[
4.86734167,
-3.52070758,
-0.0076406
],
[
4.86734167,
3.52070758,
-0.0076406
],
[
2.32940269,
0,
5.53717782
]
] |
[
[
4.498783335597813,
0,
2.059154455064002
],
[
7.565302694402187,
0,
3.4627421649359977
],
[
5.300439672415405,
3.0192650641651446,
1.845894516558271
],
[
3.882862510549165,
-1.052758107793262,
4.942977630387609
],
[
6.059331394482127,
-1.9665069563718827,
0.1878890119101328
],
[
6.004754635517873,
1.9665069563718827,
5.334007608089867
],
[
8.181223519450835,
1.0527581077932617,
0.5789189896123917
],
[
6.763646357584596,
-3.0192650641651446,
3.67600210344173
],
[
6.88692175704226,
-0.5199816113600888,
0.27968089196135676
],
[
5.0689053089703355,
-2.0020271286969717,
4.251632608914056
],
[
5.443739506462529,
2.5220087400570605,
3.432705290692785
],
[
6.620346523537472,
-2.5220087400570605,
2.0891913293072153
],
[
6.995180721029665,
2.0020271286969717,
1.270264011085944
],
[
5.177164272957739,
0.5199816113600888,
5.242215728038643
]
] |
[
true,
true,
true
] |
H6Bi2Ir6
|
BiH3Ir3
|
A3B3C
|
[
"Bi",
"H",
"Ir"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
83,
83,
1,
1,
1,
1,
1,
1,
77,
77,
77,
77,
77,
77
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006484842_2_46__id_9804994"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000824903323485996315958
|
10008249033234859963159584809752166139395090405230037052344137129611625294421844249539039184502594101569476967928022800560241192429321457794400978605916356
| 2025-04-16T21:17:22
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -42.831727
|
[
[
-0.00229872,
-0.00199294,
-0.00175908
],
[
0.00229872,
0.00199294,
0.00175908
],
[
-0.00025665,
-0.00022251,
-0.00313537
],
[
-0.00314341,
0.00019095,
0.00016854
],
[
-0.00138335,
-0.00119934,
-0.0010586
],
[
0.00138335,
0.00119934,
0.0010586
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00275423,
0.00317682,
0
],
[
0.00275423,
-0.00039448,
-0.00315224
],
[
0,
-0.00278234,
0.00315224
],
[
0.00275423,
-0.00317682,
0
],
[
-0.00275423,
0.00039448,
0.00315224
],
[
0,
0.00278234,
-0.00315224
],
[
0.00314341,
-0.00019095,
-0.00016854
],
[
0.00025665,
0.00022251,
0.00313537
],
[
0.00025665,
0.00313873,
-0.00016854
],
[
-0.00025665,
-0.00313873,
0.00016854
]
] |
[
[
0.00317873372004206,
-3.0258836242282036e-8,
-2.6707417549654462e-8
],
[
-3.0258836242282036e-8,
0.0031787423894982358,
-2.315599885702689e-8
],
[
-2.6707417549654462e-8,
-2.315599885702689e-8,
0.003178748181618704
]
] | false
| null | null | null | null | null | 0.004205
| 0.002916
| null |
CO_2341542638237478442726387
|
2341542638237478442726387466126528258898717320844715329243049744762915009484642227054139643050978931999360003739225683450273694966199267771914367390359586
|
6177887648287615614533251183281132174350294576247246299071754710209403074076302770962346154581668704562641046153940546996839640160584662108139407157792031
|
[
[
8.75408798,
0.02531654,
0.02234581
],
[
1.26621902,
8.66206596,
0.02234581
],
[
1.26621902,
1.09778363,
8.59224983
]
] |
[
[
3.7815383535528984,
3.278509343877079,
2.8937979049257336
],
[
7.504987666447101,
6.50665678612292,
5.7431435450742665
],
[
6.596292093041662,
5.718838005603334,
1.302354759935066
],
[
2.917407800723456,
6.245754589280995,
5.512856500052679
],
[
10.175527689135224,
8.821955376008884,
7.786757122446675
],
[
1.1109983308647762,
0.9632107539911152,
0.8501843275533245
],
[
0.63310951,
0.548891815,
4.296124915
],
[
0.63310951,
4.33103298,
0.011172905
],
[
4.37704399,
0.01265827,
0.011172905
],
[
3.4635430768760624,
6.12760156496919,
0.02234581
],
[
6.556763923123937,
0.34003328379633707,
2.5371943428547836
],
[
1.26621902,
3.3175312812344724,
6.077401297145216
],
[
6.556763923123937,
2.5597809350308096,
0.02234581
],
[
3.4635430768760624,
0.7830668862036628,
6.077401297145216
],
[
1.26621902,
6.442318308765527,
2.5371943428547836
],
[
8.369118219276544,
3.5394115407190037,
3.1240849499473224
],
[
4.690233926958338,
4.066328124396667,
7.334586690064935
],
[
4.690233926958338,
7.782755267440201,
3.1240849499473224
],
[
6.596292093041662,
2.002410862559798,
5.512856500052679
]
] |
[
true,
true,
true
] |
K2Tl17
|
K2Tl17
|
A17B2
|
[
"K",
"Tl"
] |
[
0.10526315789473684,
0.8947368421052632
] |
[
19,
19,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 19
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003286529_2_21__id_16522"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000818106660893601748083
|
10008181066608936017480832657933473502411390957477941451022196855793596122650962364656957570569786060328405376673265724607298990544514063639939889641235909
| 2025-04-16T19:57:19
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -44.301232
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.04544261
],
[
0,
0,
0.04544261
]
] |
[
[
-0.01012346427942584,
0,
0
],
[
0,
-0.01012346427942584,
0
],
[
0,
0,
-0.017598118761664058
]
] | false
| null | null | null | null | null | 0.045443
| 0.022721
| null |
CO_5681960818644010288874101
|
5681960818644010288874101675626148684272043158021986023964562172529795531530805921804673942422676941726513739290299559972565616633237292128897486111689200
|
2449621976407695196351192711573311500086501044434381346005652642103268816866364368885481936090444754887527026884029043597425691620434330500691120522269784
|
[
[
3.47530582,
0,
0
],
[
0,
3.47530582,
0
],
[
0,
0,
6.94179706
]
] |
[
[
1.73765291,
1.73765291,
0
],
[
1.73765291,
1.73765291,
3.47089853
],
[
0,
0,
5.007971366236673
],
[
0,
0,
1.933825693763326
]
] |
[
true,
true,
true
] |
GdIr2Pa
|
GdIr2Pa
|
A2BC
|
[
"Gd",
"Ir",
"Pa"
] |
[
0.25,
0.5,
0.25
] |
[
64,
91,
77,
77
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001143705_2_7__id_6966749",
"alexandria_3d__file_alex_go_aae_042__id_agm001143705__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000868240503907930160608
|
10008682405039079301606089308305792798719373461926933168474603362336624162276878534946652905383600142845557483271552848613920973555066199490862426357322870
| 2025-04-16T19:00:55
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -20.768538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.008368119573050257,
0,
0
],
[
0,
0.008368119573050257,
0
],
[
0,
0,
-0.032155449375035595
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_3564445545971504370295991
|
3564445545971504370295991721145827067176920256631319671528451161072234894985280539852318767580440353880285763514644697183508116889852457240629565623628651
|
7427054650343328229056110829291295755117604175497910491411702447609923843439665057694023807793385927368746216050309432137167592177586773194575778904247171
|
[
[
2.24769575,
-3.89312324,
0
],
[
2.24769575,
3.89312324,
0
],
[
0,
0,
3.14857706
]
] |
[
[
0,
0,
1.57428853
],
[
2.24769575,
1.297707772620822,
0
],
[
2.24769575,
-1.297707772620822,
0
]
] |
[
true,
true,
true
] |
DyRh2
|
DyRh2
|
A2B
|
[
"Dy",
"Rh"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
66,
45,
45
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm008117349_2_6__id_9918957",
"alexandria_3d__file_alex_go_aao_001__id_agm008117349__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000872852832122996493590
|
10008728528321229964935908266457963238800670637542517711304336475431320121639770562874708043141879438311644809766282483623853085502808097371980925636925990
| 2025-04-16T21:22:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -32.849261
|
[
[
0.00307218,
0.00180417,
0
],
[
-0.00307218,
-0.00180417,
0
],
[
0.00014706,
0.00008636,
0
],
[
-0.00014706,
-0.00008636,
0
]
] |
[
[
-0.00009500203537110558,
-0.00001600233062145055,
-0.00011851670879156047
],
[
-0.00001600233062145055,
-0.00007715070136167599,
0.0002018132244612017
],
[
-0.00011851670879156047,
0.0002018132244612017,
0.00010007474701505769
]
] | false
| null | null | null | null | null | 0.003563
| 0.001867
| null |
CO_6772770485010211279925172
|
6772770485010211279925172242763188323978968417063472808661012641509556134073298527921957981270992323407204673464594835847857991754383810683207000000733253
|
4570976796594527616085293087584392641222495303151296876142061983363382589578769973635719085284267108653232659152307901904306470261349966149280338042879242
|
[
[
5.19612069,
-0.00373705,
-0.00246484
],
[
2.52791795,
4.53974834,
0.00246484
],
[
-3.41292739,
-3.03273424,
2.4807539
]
] |
[
[
0.4054008281924535,
-0.790386588221998,
2.4807539
],
[
1.5321960418075462,
1.9131678657219977,
1.24160937
],
[
-3.3222053120769712,
-2.9794568822742082,
2.4807539
],
[
2.731884232076971,
-0.4375101802257919,
1.23914453
]
] |
[
true,
true,
true
] |
Al2Re2
|
AlRe
|
AB
|
[
"Al",
"Re"
] |
[
0.5,
0.5
] |
[
75,
75,
13,
13
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004021239_0_0__id_7789589"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000804724903373256388875
|
10008047249033732563888752677948167058762201491665871899132605528423042829718408416943819156714219778867347597573768566242658556416236585301832923024247948
| 2025-04-16T21:14:40
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -28.483594
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00080829,
0.00119477,
0.00049448
],
[
0.00027144,
-0.00198667,
0.00102505
],
[
-0.00080829,
-0.00119477,
-0.00049448
],
[
0.00194505,
0.00048715,
-0.00102505
],
[
-0.00027144,
0.00198667,
-0.00102505
],
[
-0.00194505,
-0.00048715,
0.00102505
]
] |
[
[
0.000017518399429636716,
0.00010483673136868681,
0.00005500367366239377
],
[
0.00010483673136868681,
0.00010155648128154237,
0.00008130294644728846
],
[
0.00005500367366239377,
0.00008130294644728846,
0.0002486760728046694
]
] | false
| null | null | null | null | null | 0.002252
| 0.001507
| null |
CO_1206406888629837461207228
|
12064068886298374612072284247230402156891684533567775808453477652923987635520079363646098036550497211028447177115478322632161846624548054322185144076370261
|
4134763198737303816764320661468642012971518005171522802852002727187625899600979509732923159195598259245035218333622374345597421986243925724332794225187397
|
[
[
4.89694164,
-0.39259117,
-0.2077801
],
[
-2.18624138,
4.39937653,
-0.2077801
],
[
-0.70384815,
-1.04038373,
4.64442719
]
] |
[
[
0,
0,
0
],
[
1.0034260549999998,
1.4832008149999996,
2.114433495
],
[
0.2890943453952288,
0.4273209468189364,
3.0984033729143223
],
[
1.574976270075078,
0.24569624030076564,
1.1957592797638417
],
[
1.7177577646047713,
2.539080683181063,
1.1304636170856774
],
[
2.3647375848638994,
1.4130713748558312,
3.0331077102361585
],
[
0.43187583992492184,
2.720705389699234,
3.0331077102361585
],
[
-0.3578854748638992,
1.5533302551441683,
1.1957592797638417
]
] |
[
true,
true,
true
] |
ClO6Zn
|
ClO6Zn
|
A6BC
|
[
"Cl",
"O",
"Zn"
] |
[
0.125,
0.75,
0.125
] |
[
30,
17,
8,
8,
8,
8,
8,
8
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003772864_1_29__id_2551131",
"sAlex__agm003772864_2_0__id_2551132"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000836677416850594782182
|
10008366774168505947821825101823075539322266780573664619130795961047744325684676663122166880699485831743425813922940110347446645240972347622148816152111391
| 2025-04-17T17:35:57
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -46.10841
|
[
[
0,
0,
0
],
[
-0.42761572,
0.19875725,
-0.11228876
],
[
0.42761572,
-0.19875725,
0.11228876
],
[
0,
0,
0
],
[
-0.42423992,
-0.67656669,
-0.36951271
],
[
0.46650786,
-0.1047332,
-0.31478835
],
[
0.42423992,
0.67656669,
0.36951271
],
[
-0.46650786,
0.1047332,
0.31478835
],
[
-0.00129022,
-0.32605665,
-0.05558524
],
[
0.00129022,
0.32605665,
0.05558524
],
[
0.33334841,
-0.04629001,
0.06609907
],
[
-0.33334841,
0.04629001,
-0.06609907
]
] |
[
[
0.0032850879994565955,
0.008852860343772655,
0.012954389653767691
],
[
0.008852860343772655,
0.007292670644617112,
0.015528176661058418
],
[
0.012954389653767691,
0.015528176661058418,
0.014134683234044605
]
] | false
| null | null | null | null | null | 0.879921
| 0.43514
| null |
CO_5332390074515381024253361
|
5332390074515381024253361002915096486682414685625010601725104555268678842828065187783663765303857861696584535118529908127905267215767108357861154436890603
|
1545884778179829730412059442047104073806452006285718289250765280751533461130146088684413083545744256003871765851305417060416662817206301023807940888271505
|
[
[
-4.55825834,
0.00436113,
0.02947322
],
[
2.05863748,
4.39607879,
-0.04500374
],
[
-0.43690404,
-1.01025837,
-5.09629065
]
] |
[
[
0,
0,
0
],
[
-2.4341055672674683,
2.1796669138300127,
-1.8046383317564656
],
[
-0.5024193327325317,
1.2105146361699877,
-3.3071828382435347
],
[
-2.49758119,
-0.5029486200000001,
-2.533408715
],
[
-1.1076695809415393,
0.87962210779593,
-1.651921301726978
],
[
-3.7970724505143143,
0.2065748930238144,
-3.7039219752571997
],
[
-1.8288553190584609,
2.51055944220407,
-3.4598998682730224
],
[
0.8605475505143138,
3.183606656976185,
-1.4078991947428006
],
[
-3.402861640290856,
0.8057697141455911,
-1.4808606294886482
],
[
0.4663367402908565,
2.584411835854408,
-3.630960540511352
],
[
-1.3026157433993546,
3.193563893917134,
-1.0228830174976682
],
[
-1.6339091566006456,
0.19661765608286622,
-4.088938152502332
]
] |
[
true,
true,
true
] |
H8Al2LiMo
|
Al2H8LiMo
|
A8B2CD
|
[
"Al",
"H",
"Li",
"Mo"
] |
[
0.16666666666666666,
0.6666666666666666,
0.08333333333333333,
0.08333333333333333
] |
[
3,
13,
13,
42,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm007585043_2_82__id_10107030",
"alexandria_3d__file_alex_go_aao_003__id_agm007585043__trajectory_0__frame_1"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000863976325194744816065
|
10008639763251947448160653495311737814845637402404372363361620632992717718768810992062363942602747998249633269630699325977566557126231201389320619400487065
| 2025-04-16T16:08:30
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -38.788993
|
[
[
0,
0,
0
],
[
-0.00886456,
0.38881727,
-0.44911816
],
[
0.00886456,
-0.38881727,
0.44911816
],
[
0.013238,
-0.04942454,
-0.02229081
],
[
0.07861245,
-0.41722725,
0.37533373
],
[
-0.07861245,
0.41722725,
-0.37533373
],
[
-0.013238,
0.04942454,
0.02229081
],
[
0.03475028,
-0.41291785,
0.48269351
],
[
-0.03475028,
0.41291785,
-0.48269351
]
] |
[
[
0.009971088251196133,
0.0004983886074940285,
-0.00038122492368851326
],
[
0.0004983886074940285,
0.005177148325793371,
0.00467036880819276
],
[
-0.00038122492368851326,
0.00467036880819276,
0.004937891707625647
]
] | false
| null | null | null | null | null | 0.636162
| 0.411726
| null |
CO_8331696706825010011847761
|
8331696706825010011847761430934742339838865030848937368033741859293366984705406904188638981524121180787777575592346016602689812638851032603867336713520509
|
5000874646307596084554173011088293181538963286551872082260510823829425991688666650099189269766042730882069662733953506800047916088124606169437455442776304
|
[
[
3.66580246,
0.46393995,
0.0955947
],
[
0.19129118,
7.52850173,
-7.61127131
],
[
0.60171761,
-0.33019795,
14.14988987
]
] |
[
[
0,
0,
0
],
[
3.244396029240607,
3.8469843862059214,
-0.5238545748098853
],
[
1.2144152207593932,
3.8152593437940783,
7.158067834809886
],
[
2.980134388439094,
5.104984837764896,
4.457061688542564
],
[
3.3624306246029727,
1.7197545259791056,
4.986092855868689
],
[
1.0963806253970272,
5.942489204020895,
1.6481204041313116
],
[
1.4786768615609058,
2.557258892235106,
2.1771515714574363
],
[
2.079363887859808,
6.768298671397999,
-4.898916990392034
],
[
2.379447362140192,
0.8939450586020012,
11.533130250392036
]
] |
[
true,
true,
true
] |
LaSm6Tm2
|
LaSm6Tm2
|
A6B2C
|
[
"La",
"Sm",
"Tm"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
57,
62,
62,
62,
62,
62,
62,
69,
69
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005581600_2_45__id_3898389",
"alexandria_3d__file_alex_go_aad_011__id_agm005581600__trajectory_0__frame_5"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000801210604544541763316
|
10008012106045445417633169788638162851135094670026329557811010208849655219688446430695887335247427668965195102978566864207733580975469612109514046754685941
| 2025-04-16T17:23:23
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -9.945192
|
[
[
0.00295702,
0.00190983,
0
],
[
-0.00295702,
-0.00190983,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00021743583415045176,
-0.00012377965539216038,
0.00004961301954356917
],
[
-0.00012377965539216038,
-0.00010573092117360649,
-0.00007681654968760359
],
[
0.00004961301954356917,
-0.00007681654968760359,
-0.00002641811736016065
]
] | false
| null | null | null | null | null | 0.00352
| 0.00176
| null |
CO_3030538790637911475645501
|
3030538790637911475645501816851282708017431665091346767906480034449314956592360078301223495162898308935525154345975886793619306871051661366558110553616876
|
2737672281598499536147856842148442937433195995982181383165497053689211590791593389074876745418575338812933307246425922476059580373532588398624435894474809
|
[
[
5.28642363,
0.0314327,
-0.0037789
],
[
2.20292046,
4.80566377,
0.00377889
],
[
-3.74139396,
-2.42362238,
2.84170772
]
] |
[
[
7.488030608833496,
4.836248140021092,
-9.99824620014425e-9
],
[
0.004591566166503469,
-0.004225815021091428,
2.8417077149982464
],
[
2.6448508575,
0.01317927749999992,
1.4189644075
],
[
1.1030992725000002,
2.4002948125000003,
1.4227433025
]
] |
[
true,
true,
true
] |
Al2HgLi
|
Al2HgLi
|
A2BC
|
[
"Al",
"Hg",
"Li"
] |
[
0.5,
0.25,
0.25
] |
[
13,
13,
80,
3
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004311868_0_0__id_7530835"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000829087824745354058227
|
10008290878247453540582278344377955324956395399059037385849560295869345416045786803084820923959909830554792907926315315244927272815619613328142254183957820
| 2025-04-17T18:16:17
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -37.162181
|
[
[
-0.43985015,
-0.25326305,
1.74937574
],
[
-0.00129001,
-0.5058941,
-1.75275039
],
[
-0.4416428,
0.25225324,
-1.75160902
],
[
0.4401327,
0.25298002,
-1.74868378
],
[
0.00156578,
0.50488511,
1.75318224
],
[
0.44207535,
-0.25264572,
1.75245961
],
[
-0.00688095,
0.00586689,
-0.17240038
],
[
0.00550835,
-0.00377376,
0.16978934
],
[
-0.00366815,
0.00671368,
0.08967095
],
[
0.00404988,
-0.00712231,
-0.0890343
]
] |
[
[
0.027941027168182732,
0.0000977025647283743,
-0.00003863163036862609
],
[
0.0000977025647283743,
0.028153392344145736,
-0.000008632653117291074
],
[
-0.00003863163036862609,
-0.000008632653117291074,
0.05257769354912809
]
] | false
| null | null | null | null | null | 1.824932
| 1.146198
| null |
CO_9734459284516870490000465
|
9734459284516870490000465944719943033221402661926069321900782495412882757954835146504016779188827491422766778267903103559862137111149466030249188351132997
|
11590077647817577825691014325021856043683502984070917417526346749892605447848591741876759913043520967825535739014714329603612294702444708946057886213821805
|
[
[
7.11927097,
0,
0
],
[
3.55920607,
6.16794192,
0
],
[
3.55744993,
-2.0505588,
6.44220843
]
] |
[
[
4.531563469199581,
-0.8938765871797465,
3.042663867314549
],
[
2.719647718959474,
4.263453615583476,
0.0445743487700973
],
[
4.5330966056971,
1.123217656316256,
0.044177444308725
],
[
0.9075499276758867,
1.123142878339375,
0.0439552525399743
],
[
6.278734981860933,
2.133798921944414,
3.0419952305015996
],
[
8.025334542180957,
-0.8939251111945343,
3.0424161644004153
],
[
9.838475704325186,
2.1707238981060213,
3.0708896304855826
],
[
6.279163452724438,
4.226242632933806,
0.0153146755681332
],
[
6.277542279749067,
4.22808747973662,
4.706522286156921
],
[
6.27824425959315,
0.11861991433919017,
4.822237040710328
]
] |
[
true,
true,
true
] |
Ca6Ga2N2
|
Ca3GaN
|
A3BC
|
[
"Ca",
"Ga",
"N"
] |
[
0.6,
0.2,
0.2
] |
[
20,
20,
20,
20,
20,
20,
31,
31,
7,
7
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003717639_2_42__id_2164032"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000874678199051513767471
|
10008746781990515137674715922092308304934269273745162246681499047671000974651164539186805354625800812562913334174075037415405029514542262669146625839810854
| 2025-04-16T21:27:22
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -44.447526
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.99831186,
0.57658124
],
[
0,
0.99831186,
-0.57658124
],
[
0,
-0.00022776,
-1.15294009
],
[
0,
0.00022776,
1.15294009
],
[
0,
0.99853962,
0.57635885
],
[
0,
-0.99853962,
-0.57635885
]
] |
[
[
-0.11494741735654718,
0,
0
],
[
0,
0.06790772511439709,
0.000005853380880890208
],
[
0,
0.000005853380880890208,
0.0679144791887354
]
] | false
| null | null | null | null | null | 1.15294
| 0.691747
| null |
CO_2700002006748225351325011
|
270000200674822535132501140893442149274035260969978530568269146817108051224414593607917998851553033797376847058677218654735494986990430809826402593706325
|
9205702007660283354343092041987239406542745834411467425192796833401836059108649396673801886517393695905993326335657731725650515808713596708004004364498517
|
[
[
4.36364086,
0,
0
],
[
0,
7.85629219,
-0.00087497
],
[
0,
-3.92680195,
6.80452453
]
] |
[
[
1.090910215,
0.0033960764733698134,
4.53461415107275
],
[
3.272730645,
3.9260941635266295,
2.26903540892725
],
[
0,
0,
0
],
[
2.18182043,
0,
0
],
[
1.090910215,
5.665744526471043,
1.26428949333901
],
[
3.272730645,
-1.736254286471043,
5.53936006666099
],
[
1.090910215,
3.927952111031242,
4.274835131985339
],
[
3.272730645,
0.0015381289687579347,
2.5288144280146607
],
[
1.090910215,
2.1896393864923684,
1.265062901719841
],
[
3.272730645,
1.7398508535076305,
5.53858665828016
]
] |
[
true,
true,
true
] |
Cd2Er2Pt6
|
CdErPt3
|
A3BC
|
[
"Cd",
"Er",
"Pt"
] |
[
0.2,
0.2,
0.6
] |
[
68,
68,
48,
48,
78,
78,
78,
78,
78,
78
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003731793_2_22__id_3179523"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000864036622488948512918
|
10008640366224889485129188845962194346380091587407724899183256767824743493707098235099047761752642460256718094005140299051922457276775163791098419772831556
| 2025-04-16T15:42:51
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -61.518518
|
[
[
0,
0,
0
],
[
0.0241105,
0.05825109,
-0.09801639
],
[
-0.0241105,
-0.05825109,
0.09801639
],
[
-0.68679015,
-1.34664419,
2.79200745
],
[
0.68679015,
1.34664419,
-2.79200745
],
[
0.24963096,
-0.12730114,
-1.01482468
],
[
-0.24963096,
0.12730114,
1.01482468
],
[
0.10950401,
0.93628804,
-0.44516639
],
[
-0.10950401,
-0.93628804,
0.44516639
]
] |
[
[
0.012597561971614562,
0.00487138147172744,
0.017928264235722895
],
[
0.00487138147172744,
-0.006354602375184029,
-0.019803626939804614
],
[
0.017928264235722895,
-0.019803626939804614,
-0.055876131144205005
]
] | false
| null | null | null | null | null | 3.17497
| 1.197069
| null |
CO_4356999405484139731620639
|
4356999405484139731620639655496653456799273259851643354872790239852571273567399471420238976148173579393397577822295879241534843991067787527161239147509771
|
5480037763039799030230046469144800136076286006038019580047904582643239679636986062611438970374030993283177131137115150801194531944013447632824114833097918
|
[
[
2.964452,
0,
0.729209
],
[
1.389265,
5.149192,
0.74252
],
[
-0.047636,
0.076768,
6.583952
]
] |
[
[
0,
0,
0
],
[
1.172267414536,
2.1004453153280003,
1.624679515242
],
[
3.1338135854640004,
3.1255146846720003,
6.431001484758
],
[
1.9887963927260002,
0.7134766796960001,
4.695541580605
],
[
2.317284607274,
4.512483320304,
3.360139419395
],
[
2.466274508487,
0.714545175576,
2.754456345117
],
[
1.839806491513,
4.511414824424,
5.301224654883
],
[
1.6120404437650002,
1.5281324316880003,
6.227161211255
],
[
2.694040556235,
3.6978275683120003,
1.828519788745
]
] |
[
true,
true,
true
] |
Li3N4Tc2
|
Li3N4Tc2
|
A4B3C2
|
[
"Li",
"N",
"Tc"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
3,
3,
3,
43,
43,
7,
7,
7,
7
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005627973_2_74__id_4141905",
"alexandria_3d__file_alex_go_aad_017__id_agm005627973__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000873459243379001741113
|
10008734592433790017411136172164546752707596332407893772034484936014721936214119274185875306454226199879947010215706317796636351793229848918672057613421846
| 2025-04-16T15:41:03
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -68.814451
|
[
[
-0.00381177,
-0.00150907,
0.0019583
],
[
0.00381177,
0.00150907,
-0.0019583
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1.55083594,
-1.5759602,
0.02956725
],
[
-1.48127486,
-1.5049315,
-0.0128278
],
[
-0.02904023,
0.01098669,
-2.08308953
],
[
-1.55083594,
1.5759602,
-0.02956725
],
[
1.48127486,
1.5049315,
0.0128278
],
[
0.02904023,
-0.01098669,
2.08308953
]
] |
[
[
0.10447351759909042,
0.0003261348519360445,
0.0025045277642338696
],
[
0.0003261348519360445,
0.10733448914897561,
-0.0009671245104215168
],
[
0.0025045277642338696,
-0.0009671245104215168,
0.10637237108409565
]
] | false
| null | null | null | null | null | 2.211248
| 1.282157
| null |
CO_4541982660150077259319107
|
4541982660150077259319107339515732411064030818527982268155251594798583382671357255349582946237775850255222412918875009373130618694466136025808963296583577
|
12314435158414790605323695890939257993763817224650246758491586618040075742760041957628910106816715057110176313619255269222884161417446124735352270068641704
|
[
[
6.97903622,
0.03419765,
0.04564565
],
[
0.03500748,
7.03048551,
-0.01761711
],
[
3.53926615,
3.51984648,
5.00641343
]
] |
[
[
3.540565431730088,
7.041301821040169,
2.50144907490527
],
[
7.012744418269913,
3.5432278189598314,
2.53299289509473
],
[
0,
0,
0
],
[
3.50702185,
3.53234158,
0.014014270000000002
],
[
1.8312041980740437,
5.221369583730437,
-0.0016594535485817993
],
[
5.200444246661441,
5.23848925112699,
0.021007113540520105
],
[
3.523164828890737,
3.5260675015149747,
2.424721682421545
],
[
5.182839501925956,
1.8433135762695645,
0.0296879935485818
],
[
1.8135994533385598,
1.8261939088730104,
0.007021426459479901
],
[
7.030145021109263,
7.058462138485027,
2.609720287578455
]
] |
[
true,
true,
true
] |
K2NdO6U
|
K2NdO6U
|
A6B2CD
|
[
"K",
"Nd",
"O",
"U"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
19,
19,
60,
92,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004936320_2_21__id_962875"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000870027425213678951350
|
10008700274252136789513509915289178964601760565204118479088012563410062945249591860486600378581936531041191242183456859879171756681766161681971130476237308
| 2025-04-16T16:31:58
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -30.901916
|
[
[
0,
0.00858091,
0.02281019
],
[
0,
-0.00858091,
-0.02281019
],
[
0,
0.00858092,
-0.02281019
],
[
0,
-0.00858092,
0.02281019
],
[
0,
0.25892673,
0.0930938
],
[
0,
-0.25892673,
-0.0930938
],
[
0,
0.25892674,
-0.09309388
],
[
0,
-0.25892674,
0.09309388
],
[
0,
0.09310224,
0.0820567
],
[
0,
-0.09310224,
-0.0820567
],
[
0,
0.09310226,
-0.08205672
],
[
0,
-0.09310226,
0.08205672
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.064613,
-0.1871424
],
[
0,
0.064613,
0.1871424
],
[
0,
-0.06461303,
0.18714242
],
[
0,
0.06461303,
-0.18714242
],
[
0,
0.12172293,
0.26230677
],
[
0,
-0.12172293,
-0.26230677
],
[
0,
0.12172298,
-0.26230681
],
[
0,
-0.12172298,
0.26230681
]
] |
[
[
0.008325658623915929,
0,
0
],
[
0,
0.012338344813775479,
-2.540294214234486e-9
],
[
0,
-2.540294214234486e-9,
0.008559565819374114
]
] | false
| null | null | null | null | null | 0.289174
| 0.165597
| null |
CO_9193928805319438313076559
|
9193928805319438313076559813246929988349871232454637610446280139915572378632443395503422835421896333759353153864024403226877920885757981667589237630143441
|
7174009578360503745316385316049747403119319709556055741915791906521198339325422831180483085646176896363635517238856159529682894896232259156002682102662079
|
[
[
3.61664845,
0,
0
],
[
0,
6.84219712,
-0.00000101
],
[
0,
-0.00000213,
25.41796685
]
] |
[
[
1.808324225,
2.872448841227008,
7.35437157616851
],
[
1.808324225,
3.9697461487729924,
18.063594263831487
],
[
1.808324225,
6.293547568804928,
5.354610495807412
],
[
1.808324225,
0.5486474211950718,
20.06335534419259
],
[
1.808324225,
2.205758428877235,
13.872530692346693
],
[
1.808324225,
4.636436561122765,
11.545435147653304
],
[
1.808324225,
5.626856118885466,
24.25441842645395
],
[
1.808324225,
1.215338871114534,
1.1635474135460522
],
[
1.808324225,
3.338859403060306,
21.860009685050695
],
[
1.808324225,
3.5033355869396945,
3.5579561549493057
],
[
1.808324225,
6.75995843175394,
16.26693909922797
],
[
1.808324225,
0.0822365582460594,
9.151026740772032
],
[
0,
3.42109856,
-5.05e-7
],
[
0,
-0.000001065,
12.708983425
],
[
0,
1.7611282642905406,
5.401445293852383
],
[
0,
5.081066725709459,
20.016520546147614
],
[
0,
5.182226664561926,
7.307537106215211
],
[
0,
1.6599683254380737,
18.11042873378479
],
[
0,
2.6546281213882548,
9.688375905963651
],
[
0,
4.1875668686117455,
15.72958993403635
],
[
0,
6.07572724014059,
3.0206062303187275
],
[
0,
0.76646774985941,
22.39735960968127
]
] |
[
true,
true,
true
] |
Hg10In8Mg4
|
Hg5In4Mg2
|
A5B4C2
|
[
"Hg",
"In",
"Mg"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 22
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005661265_2_176__id_4378659"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000848882468126640210012
|
10008488824681266402100125865085875542123975791004238435311092187986509151330437954621930029720376067253661905111445355265373320429289648654662005064408442
| 2025-04-16T15:42:27
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -44.139635
|
[
[
-0.14189004,
-0.00154196,
-0.19317969
],
[
-0.00244888,
0.19618295,
0.06832905
],
[
-0.34707894,
-0.07408635,
-0.10845933
],
[
0.03160436,
-0.05490306,
0.00715018
],
[
0.05376512,
-0.02956138,
-0.21048798
],
[
0.58106686,
-0.05713935,
0.16656281
],
[
0.09464239,
-0.05542802,
-0.02608969
],
[
-0.24907381,
0.06794283,
0.13842342
],
[
0.12885279,
-0.23282934,
0.18245567
],
[
-0.14943985,
0.24136369,
-0.02470445
]
] |
[
[
0.014458188148091597,
-0.0015218667488622489,
0.008606323822847286
],
[
-0.0015218667488622489,
0.0068256338895642445,
-0.006527335154084406
],
[
0.008606323822847286,
-0.006527335154084406,
-0.01314659439948807
]
] | false
| null | null | null | null | null | 0.607163
| 0.2722
| null |
CO_2246448585248574127884822
|
2246448585248574127884822111387951720727361376277207054706498950831831006454768946793309224486993443416923512872687337794467223265755408728818876262456707
|
7276693378250801840248042655622531398037850776861959195005341325955738274877803656146223960997583680625256930647587214460681069027531179539938477452252251
|
[
[
4.08928113,
0.17093515,
1.67330624
],
[
-1.51124299,
3.98884299,
-1.82903168
],
[
-0.05065076,
-0.24592946,
6.13144999
]
] |
[
[
-1.4419170176301426,
1.742241319561545,
1.3435072949976357
],
[
0.0925536325936181,
0.7775966764282146,
3.343246794087758
],
[
0.7915881646184396,
0.647393700378835,
3.7567683931482434
],
[
-0.10915531058153526,
1.1535557554362155,
1.1440031791456688
],
[
0.48467510205795383,
3.357166076741158,
2.581271716223796
],
[
1.9702955761600178,
2.157403585590054,
2.5991242250703883
],
[
2.906103987989714,
1.5971455494044433,
5.140397439398303
],
[
0.14453546157648017,
3.5532570949126243,
3.9047441797960807
],
[
1.1677643255512447,
3.1910606907709407,
0.4900159909417725
],
[
3.3810947259948696,
1.374992700707771,
7.056655368404083
]
] |
[
true,
true,
true
] |
H7S2U
|
H7S2U
|
A7B2C
|
[
"H",
"S",
"U"
] |
[
0.7,
0.2,
0.1
] |
[
1,
1,
1,
1,
1,
1,
1,
16,
16,
92
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006199850_2_161__id_10016445"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000813775841323526293585
|
10008137758413235262935850765968039733410389736064413131966328313238798450729685053521832570142259054433665110915212832183152454272297654431508692813443019
| 2025-04-16T16:46:17
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -36.650945
|
[
[
0,
0,
0.0427819
],
[
0,
0,
-0.0427819
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.018005512104898643,
0,
0
],
[
0,
-0.018005512104898643,
0
],
[
0,
0,
-0.004643934547169246
]
] | false
| null | null | null | null | null | 0.042782
| 0.021391
| null |
CO_4836181768921753606883696
|
483618176892175360688369675032115311902013307734412341562302016880822881401817539413677504427761638905689835804467745471744617181680371372004655429002829
|
11160343796741119255532208260950498027252462578994348032416912350218387463716693524426451773391535973677962399512779292202645089139735252140267473546627631
|
[
[
3.48402838,
0,
0
],
[
1.74201419,
3.01725708,
0
],
[
1.74201419,
1.00575236,
12.21326332
]
] |
[
[
1.74201593201419,
1.0057533657523599,
9.031493027440302
],
[
5.226040827985809,
3.0172560742476398,
3.1817702925596985
],
[
3.48402838,
2.01150472,
6.10663166
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
BiGd2Nd
|
BiGd2Nd
|
A2BC
|
[
"Bi",
"Gd",
"Nd"
] |
[
0.25,
0.5,
0.25
] |
[
64,
64,
60,
83
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001975680_2_4__id_6972425"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000840538615383094378733
|
10008405386153830943787331120399690331987071028021379574950948446019706857843645376673806807231049243007583535338052278782090727212900699396815609460340890
| 2025-04-16T15:40:54
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -24.08943
|
[
[
-0.00000492,
-0.00001296,
-4e-7
],
[
0.00270386,
0.00114157,
0.00007526
],
[
-0.00272049,
-0.00114976,
-0.00001718
],
[
0.00124647,
-0.00103626,
-0.00250703
],
[
-0.00122502,
0.0010916,
0.00250685
],
[
0.00135516,
-0.0011037,
0.00255625
],
[
-0.00133324,
0.00105306,
-0.00256856
],
[
0.00085207,
0.00005287,
-0.00007033
],
[
-0.00088297,
-0.00005085,
0.00007706
],
[
-0.00046336,
0.00003158,
0.00072324
],
[
-0.00024741,
0.00041967,
-0.00066908
],
[
0.00044039,
-0.00003453,
-0.00072827
],
[
0.00023803,
-0.00041484,
0.0006698
],
[
-0.00016473,
0.00092512,
-0.0003285
],
[
0.00016791,
-0.0009405,
0.00035128
],
[
-0.00003959,
-0.00003491,
-0.00007149
],
[
0.00002291,
-0.00001567,
-0.00001115
],
[
-0.00001206,
-0.00002572,
0.00006724
],
[
0.00002079,
0.00000952,
-0.00001597
],
[
0.0000519,
0.00008965,
0.00000228
],
[
-0.0000154,
-0.00001017,
0.00003346
],
[
-0.00223368,
0.00142953,
-0.00000494
],
[
0.00227365,
-0.00141249,
-0.0000358
],
[
0.00138685,
0.00153568,
-0.00196711
],
[
0.00122843,
0.00168783,
0.0017346
],
[
-0.00137031,
-0.00149719,
0.00204559
],
[
-0.00126757,
-0.00178033,
-0.00172982
],
[
-0.00011157,
-0.00189561,
-0.00030963
],
[
0.00008428,
0.00193612,
0.00021862
],
[
0.00001961,
0.00001165,
-0.00002629
]
] |
[
[
0.00009311586379628192,
0.0000016735576872050187,
-0.000002956562303121581
],
[
0.0000016735576872050187,
0.00008904254883507536,
0.000004167346416942548
],
[
-0.000002956562303121581,
0.000004167346416942548,
0.00009160449484446754
]
] | false
| null | null | null | null | null | 0.003097
| 0.001534
| null |
CO_5054418835764700533490728
|
5054418835764700533490728251529820616650744205909051384897697206277715295765121440518476923807673001517128947051776298012253434527227094024055536060901165
|
12575735232411436974858200112354804717384344582779825927592907438271834931673748795881115210407451642435590571334546864083209813399279126840069644482337037
|
[
[
9.24039326,
-0.00519307,
5.33930826
],
[
3.07795469,
8.70866709,
5.33461559
],
[
0.0026784,
-0.00386361,
10.67398148
]
] |
[
[
6.160520062919075,
4.349828379126887,
10.673943051774318
],
[
9.631126930000224,
6.802677750995601,
10.67332134006303
],
[
2.6899531192087838,
1.8969380980944042,
10.674427040568002
],
[
7.896651784532871,
1.8962184326495994,
7.667494831258147
],
[
4.424312236673378,
6.8032439683959955,
13.6804642266964
],
[
7.897558042262495,
1.8938241432116498,
13.68300974016104
],
[
4.423434529401512,
6.805915269254272,
7.664977083973998
],
[
5.493361959880077,
1.32004354904903,
5.338382888579574
],
[
6.82763513923349,
7.379558851774965,
16.00953556597468
],
[
1.8748618451560404,
1.320602185949954,
7.428323392431348
],
[
1.873715222334228,
1.322775998218852,
3.246447342707783
],
[
10.446114825651492,
7.378913903154573,
13.919556768593225
],
[
10.44735746320493,
7.376933461149588,
18.101419643543796
],
[
3.07915289831842,
4.732131399644592,
5.33608978401784
],
[
9.241888824312367,
3.9674397706345466,
16.01190319738165
],
[
6.161875870562679,
4.34788549830246,
16.0109507181963
],
[
9.24173084288894,
-0.0071139677500787,
10.676251816665584
],
[
7.700823493776211,
8.70220242701005,
18.67822387468373
],
[
10.780688457118421,
4.347156571887279,
13.343633813634934
],
[
7.699461337405738,
8.704119934138935,
13.341285116372793
],
[
1.5416737200196684,
4.350506949414587,
13.341300046855192
],
[
9.273211962583316,
3.246878186058005,
10.67580744500793
],
[
3.047786956773884,
5.452725950917524,
10.672126326535992
],
[
4.605874750570026,
3.247779342788222,
13.371184954353451
],
[
4.603967085903406,
3.2502751886675787,
7.977084182225043
],
[
7.715155047934199,
5.451778388150669,
7.97664343614861
],
[
7.7171081567773925,
5.449431307883298,
13.3707826456282
],
[
6.159046174702067,
7.65144499840127,
10.672778285276713
],
[
6.162018842515158,
1.0481774762710914,
10.67521249526475
],
[
0.002687175718456,
-0.0038557745705759,
10.673986976469216
]
] |
[
true,
true,
true
] |
Hg23SrTl6
|
Hg23SrTl6
|
A23B6C
|
[
"Hg",
"Sr",
"Tl"
] |
[
0.7666666666666667,
0.03333333333333333,
0.2
] |
[
38,
81,
81,
81,
81,
81,
81,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 30
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006094788_0_0__id_3545779",
"alexandria_3d__file_alex_go_aad_003__id_agm006094788__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000889199126493603846439
|
10008891991264936038464395359336049717556434172396346998498135459233097428148685863800900507981948719057728652497567246225631892608058164694611098865157365
| 2025-04-16T15:44:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -72.226465
|
[
[
-0.0001848,
0.00302457,
-0.00064694
],
[
0.0001848,
-0.00302457,
0.00064694
],
[
-0.00048542,
-0.00214409,
-0.00169935
],
[
0.00048542,
0.00214409,
0.00169935
],
[
3.3e-7,
0.00112911,
0.00000117
],
[
0,
0,
0
],
[
-3.3e-7,
-0.00112911,
-0.00000117
],
[
-0.0001602,
-0.00041226,
-0.00056082
],
[
0.0000651,
0.00019189,
0.0002279
],
[
0.0001602,
0.00041226,
0.00056082
],
[
-0.0000651,
-0.00019189,
-0.0002279
]
] |
[
[
0.000041744867033825594,
0.000006308964235761242,
0.00000466929794310977
],
[
0.000006308964235761242,
0.00011902134104589726,
0.000022086472577742907
],
[
0.00000466929794310977,
0.000022086472577742907,
0.000056757425379602696
]
] | false
| null | null | null | null | null | 0.003099
| 0.001459
| null |
CO_6652187753470821398388635
|
6652187753470821398388635618876516441074511703900215323417211952330511330562502784710668408592789110047701645421501423116622995590846823584381464751264066
|
13120702657208475346553228463973738200307095503022543149564731174015694947790395901369653834806975132815046590614004599252561705049773483972548133986246612
|
[
[
3.76389518,
1e-8,
-1.07515195
],
[
-0.29997427,
4.69616235,
-1.05015108
],
[
0.33145194,
-0.52816521,
8.28625643
]
] |
[
[
1.7313273849623967,
1.5374751512477878,
6.061039974169972
],
[
2.064045465037603,
2.6305219987522115,
0.09991342583002871
],
[
3.091800997046551,
1.9021942924665631,
3.6978853074350484
],
[
0.7035718529534487,
2.2658028575334366,
2.4630680925649515
],
[
3.5524006595830904,
-0.2028580794823951,
5.310361862046973
],
[
1.88194759,
5e-9,
-0.537575975
],
[
0.2429721904169096,
4.3708552294823955,
0.8505915379530273
],
[
1.1920430003661968,
0.2684204889212898,
4.173103113739257
],
[
3.7459721134542883,
2.7305096458583993,
5.9880109262984496
],
[
2.6033298496338033,
3.8995766610787106,
1.987850286260743
],
[
0.049400736545711504,
1.4374875041416006,
0.17294247370155091
]
] |
[
true,
true,
true
] |
Al5Fe4Mn2
|
Al5Fe4Mn2
|
A5B4C2
|
[
"Al",
"Fe",
"Mn"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
25,
25,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005675779_0_0__id_3596269"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000883952928993802161118
|
10008839529289938021611182790393969597264262080331822969400925177954547387358387018195861205426940397641828661179324878168062811297521194195502031445063481
| 2025-04-16T16:45:12
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -36.068423
|
[
[
0,
-0.00055328,
-0.00301932
],
[
0,
0.00148097,
-0.00348848
],
[
0,
0.00055328,
0.00301932
],
[
0,
-0.00148097,
0.00348848
],
[
0,
0.00125616,
0.00091736
],
[
0,
-0.00125616,
-0.00091736
],
[
0,
-0.00130778,
0.00161615
],
[
0,
-0.00275163,
0.00131211
],
[
0,
0.00130778,
-0.00161615
],
[
0,
0.00275163,
-0.00131211
]
] |
[
[
0.00015357374262342,
0,
0
],
[
0,
0.00007589058435972404,
0.00004845564402333838
],
[
0,
0.00004845564402333838,
0.00011921871004747594
]
] | false
| null | null | null | null | null | 0.00379
| 0.002708
| null |
CO_7079930436772884550536109
|
7079930436772884550536109490573945849961124331771471263120460500885678654949543274081558193167230193713445002863992832888323825973483486630533127830997037
|
7913412047888784941901597040961802750751410073023642697841577246876747736143283448508327659668559503696416833385316705147438091027963003486780063950968680
|
[
[
4.57097121,
0,
0
],
[
2.28548561,
5.59770571,
-0.14766495
],
[
2.2854856,
0.0651525,
9.36270032
]
] |
[
[
4.570973518471082,
1.9878139532793229,
2.992899989831635
],
[
6.856456811871124,
1.6077389061108474,
8.40883692228596
],
[
4.570968901528918,
3.6750442567206774,
6.222135380168365
],
[
2.285485608128876,
4.055119303889152,
0.8061984477140401
],
[
4.570968898878004,
0.47781431590959733,
5.9270914731719255
],
[
4.570973521121996,
5.185043894090402,
3.287943896828074
],
[
2.285483295072401,
1.4148038388824657,
5.240601858099543
],
[
6.8564568377945605,
4.851398104373338,
8.0061920844332
],
[
6.856459124927598,
4.248054371117534,
3.974433511900457
],
[
2.285485582205439,
0.8114601056266619,
1.2088432855667999
]
] |
[
true,
true,
true
] |
Na4Ni2Sb4
|
Na2NiSb2
|
A2B2C
|
[
"Na",
"Ni",
"Sb"
] |
[
0.4,
0.2,
0.4
] |
[
11,
11,
11,
11,
28,
28,
51,
51,
51,
51
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003391637_0_0__id_2035311",
"alexandria_3d__file_alex_go_aac_003__id_agm003391637__trajectory_0__frame_15",
"alexandria_3d__file_alex_go_aac_003__id_agm003391637__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aac_003__id_agm003391637__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000871669972836926415160
|
10008716699728369264151602203388647085408824515800038799976764969242014360260400211520067266269912206564622823763234452297574063920944514562155150218654676
| 2025-04-16T18:47:34
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -60.073706
|
[
[
0,
0,
0.00282861
],
[
0,
0,
-0.00282861
],
[
0,
0,
0.00072018
],
[
0,
0,
0.00383789
],
[
0,
0,
-0.00383789
],
[
0,
0,
-0.00072018
],
[
0,
0,
-0.00166061
],
[
0,
0,
-0.00268985
],
[
0,
0,
0
],
[
0,
0,
0.00268985
],
[
0,
0,
0.00166061
]
] |
[
[
-0.000022005108264777897,
0,
0
],
[
0,
-0.000022005108264777897,
0
],
[
0,
0,
0.000008373702265921868
]
] | false
| null | null | null | null | null | 0.003838
| 0.002134
| null |
CO_1086009946992144460632299
|
10860099469921444606322991384672229254924282537133575597000981105291407398597503778033243461653807779237215507730329792407552691420910534652670522119133087
|
498335253742757596004964202490040545470687347198962222461274667885058282412307548610664711588931148558921182325210584904365155650467413508955908878544364
|
[
[
3.964083,
0,
0
],
[
1.9820415,
3.43299658,
0
],
[
1.9820415,
1.14433219,
23.17564548
]
] |
[
[
1.982039537778915,
1.14433105855477,
13.138450484543469
],
[
5.946126462221085,
3.4329977114452306,
10.037194995456533
],
[
5.946126501861915,
3.432997732646961,
21.751880755301144
],
[
3.9640850018619154,
2.288665541634244,
5.617344238563798
],
[
3.964080998138085,
2.288663228365756,
17.5583012414362
],
[
1.9820394981380847,
1.144331037353039,
1.4237647246988567
],
[
5.9461225377789155,
3.4329954450122546,
14.592830005164949
],
[
3.9640810179585,
2.288663241908601,
2.9609612556608447
],
[
3.964083,
2.288664385,
11.58782274
],
[
3.9640849820415,
2.2886655280913994,
20.214684224339155
],
[
1.982043462221085,
1.1443333249877456,
8.582815474835051
]
] |
[
true,
true,
true
] |
S5Tl4U2
|
S5Tl4U2
|
A5B4C2
|
[
"S",
"Tl",
"U"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
92,
92,
81,
81,
81,
81,
16,
16,
16,
16,
16
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003361621_0_0__id_2535203"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000828520093300248693868
|
10008285200933002486938683479154266660140665800805439620922721855989205813973383527905005361810849904173126759097943338167893478749436559289954086938225759
| 2025-04-16T18:46:38
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -31.40235
|
[
[
0,
0,
0.00372883
],
[
0,
0,
0.00018725
],
[
0,
0,
-0.00391607
]
] |
[
[
0.00009241451165731553,
0,
0
],
[
0,
0.00009241451165731553,
0
],
[
0,
0,
0.00010192127876542287
]
] | false
| null | null | null | null | null | 0.003916
| 0.002611
| null |
CO_4147442517995537899937117
|
4147442517995537899937117545310545127872632898652608187253142114935563287624589273970001615945492140746022398902131685799880760581232607565974638089060392
|
6147597544014570422750275334413139379060870189461709913987569048235861550661870168537692463920676151413117214673605417161115522993013347281380582385525772
|
[
[
3.50801031,
0,
0
],
[
0,
3.50801031,
0
],
[
-1.75400516,
-1.75400516,
4.52447571
]
] |
[
[
-3.266058312689779e-9,
-3.266058312689779e-9,
2.9554403796482926
],
[
1.7540051532458272,
1.7540051532458272,
1.5873423544590233
],
[
1.754005167560283,
1.754005167560283,
4.506168640647926
]
] |
[
true,
true,
true
] |
NiPuU
|
NiPuU
|
ABC
|
[
"Ni",
"Pu",
"U"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
28,
92,
94
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003155620_0_0__id_6575573"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000890999613313320853286
|
10008909996133133208532868406175803088582671646808197656614796431625715318524410521940594523655808992679873437039333075195106574430960425645563623475709607
| 2025-04-16T18:47:54
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -110.680538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00220104,
-0.00072304
],
[
0,
0.00220104,
0.00072304
],
[
0,
0.00072475,
0.00032246
],
[
0,
-0.00072475,
-0.00032246
],
[
0,
-0.00087433,
-0.00078508
],
[
0,
-0.000944,
0.00423298
],
[
0,
0.00087433,
0.00078508
],
[
0,
-0.00041387,
-0.00304463
],
[
0,
0.00041387,
0.00304463
],
[
0,
0.000944,
-0.00423298
]
] |
[
[
-0.00021898920221717419,
0,
0
],
[
0,
-0.0002095291715294015,
-0.000005553956963594211
],
[
0,
-0.000005553956963594211,
-0.0001788431976100896
]
] | false
| null | null | null | null | null | 0.004337
| 0.001949
| null |
CO_8848727781935371758209116
|
8848727781935371758209116839515908266507763395979064788616831527679674421707181156116899299813883113387773876649689086082419581369615986972649805146000785
|
12915422119707216285389271023118909064614596139805562284642847453724505225231973506694471755626196569961424082078745324184180297753218478611448308310145888
|
[
[
3.26347454,
0,
0
],
[
0,
6.56386293,
0.22631724
],
[
-1.63173727,
-1.90077293,
6.87164684
]
] |
[
[
1.63173727,
0,
0
],
[
1.63173727,
3.281931465,
0.11315862
],
[
1.6317372699999997,
-0.16845622979264807,
4.617179250087837
],
[
-2.2303353489087387e-17,
4.8315462297926475,
2.4807848299121638
],
[
1.6317372536826273,
3.102510932609989,
4.716712790206507
],
[
1.631737264410025e-8,
1.560579067390011,
2.381251289793494
],
[
-1.63173725794469e-8,
4.756389166165973,
4.702545155639559
],
[
1.6317356219453574,
3.189660030415291,
2.4334653779113324
],
[
1.6317372863173725,
-0.09329916616597211,
2.3954189243604413
],
[
1.6317389017372699,
-0.14148759561620425,
6.926788442911355
],
[
-0.0000016317372699999018,
4.8045775956162045,
0.17117563708864478
],
[
0.0000016480546427200989,
1.4734299695847086,
4.664498702088667
]
] |
[
true,
true,
true
] |
CaN6Sc2Zr3
|
CaN6Sc2Zr3
|
A6B3C2D
|
[
"Ca",
"N",
"Sc",
"Zr"
] |
[
0.08333333333333333,
0.5,
0.16666666666666666,
0.25
] |
[
20,
40,
40,
40,
21,
21,
7,
7,
7,
7,
7,
7
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004620216_0_0__id_1240201",
"alexandria_3d__file_alex_go_aab_041__id_agm004620216__trajectory_0__frame_6",
"alexandria_3d__file_alex_go_aab_041__id_agm004620216__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_041__id_agm004620216__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000811720430151812918615
|
10008117204301518129186157728514633506720684383213106987108651921766628353149646132624172665635713341632753216111190817218687170945066720798334194378661307
| 2025-04-16T18:46:38
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -23.097569
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.002744379828613712,
-0.0019260551988701195,
0.0015769514404338511
],
[
-0.0019260551988701195,
-0.005310738035705084,
0.0029454690473785746
],
[
0.0015769514404338511,
0.0029454690473785746,
-0.005666213956777768
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_1709468352807613827900249
|
1709468352807613827900249545157952708272236147666684187692650106771067468018157193389705078595610823400003796036991498877503554471343658560145727608355953
|
1726667098879001728342650376796005159552428142871844641592743778670113763491631520334452614773746910623495587373273925756016263729246152346545897843376074
|
[
[
5.196657,
0,
0
],
[
-2.88125322,
4.32476865,
0
],
[
0.68980154,
1.28842845,
2.30741616
]
] |
[
[
0,
0,
0
],
[
1.15770189,
2.162384325,
0
],
[
2.9432292700000002,
0.644214225,
1.15370808
],
[
-1.09572584,
2.8065985500000004,
1.15370808
]
] |
[
true,
true,
true
] |
Cu2RuSi
|
Cu2RuSi
|
A2BC
|
[
"Cu",
"Ru",
"Si"
] |
[
0.5,
0.25,
0.25
] |
[
29,
29,
44,
14
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004318799_2_9__id_8404764",
"alexandria_3d__file_alex_go_aag_048__id_agm004318799__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000888826118171049407658
|
10008888261181710494076582636038562104819385344263431379917628687092994535688227391150704126733212027111473408329119005559680689039732999705166857966440357
| 2025-04-16T18:41:25
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -14.383918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0026446708153089037,
0,
0
],
[
0,
-0.002461431192293179,
0
],
[
0,
0,
-0.002461431192293179
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_6607447710646082584562721
|
6607447710646082584562721175847099181347610624535937328288346805565751025881903640642579907635362690612013249654893877485603023342675974170344169437788816
|
3638773441585261490981491902280917727327325359610875185419076184354443335096504734586912037415791208876650274678160932721329434719352239647143097229023700
|
[
[
3.90750705,
0,
0
],
[
0,
5.28534516,
0
],
[
0,
0,
5.28534516
]
] |
[
[
1.953753525,
2.64267258,
2.64267258
],
[
1.953753525,
0,
0
],
[
0,
0,
2.64267258
],
[
0,
2.64267258,
0
]
] |
[
true,
true,
true
] |
HgHo2Tm
|
HgHo2Tm
|
A2BC
|
[
"Hg",
"Ho",
"Tm"
] |
[
0.25,
0.5,
0.25
] |
[
69,
80,
67,
67
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001208800_2_2__id_6334127",
"alexandria_3d__file_alex_go_aae_017__id_agm001208800__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000842176481006171688205
|
10008421764810061716882051183979176519615303838335572066258689739948799460433057749441366583050143150126187333414639152641761661311986369174441530405204894
| 2025-04-16T18:41:56
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -61.222784
|
[
[
0,
-0.00037864,
0.00047803
],
[
0,
0,
0
],
[
0,
0.00037864,
-0.00047803
],
[
0,
-0.00044583,
-0.00015641
],
[
0,
0.00044583,
0.00015641
],
[
0,
-0.00071348,
-0.00007417
],
[
0,
0.00071348,
0.00007417
],
[
0,
-0.00175732,
-0.00132475
],
[
0,
0.00175732,
0.00132475
]
] |
[
[
-0.000028195811506376464,
0,
0
],
[
0,
0.000019118778543095317,
0.000021906096084759445
],
[
0,
0.000021906096084759445,
-0.00001207262654372144
]
] | false
| null | null | null | null | null | 0.002201
| 0.000889
| null |
CO_6400736353952483169595600
|
640073635395248316959560005577727390090069634349582138348138044278061714240282133126311952496450966700475995224701621802379063129499757515055443901354940
|
11286576869525632669123787756053327983548066101460421396929056060146969620792989496455469805734056778631135637262472635921373686255147898001758767656006295
|
[
[
4.33646635,
0,
0
],
[
-2.16823318,
5.18315273,
-0.84544849
],
[
0,
-3.23633853,
7.79056963
]
] |
[
[
2.168233195139635,
-0.5995405794905201,
5.032008206538384
],
[
0,
0,
0
],
[
-2.513963478802311e-8,
2.54635477949052,
1.9131129334616161
],
[
2.168233173572323,
0.46600585273324185,
2.199436450389149
],
[
-3.5723223731239182e-9,
1.480808347266758,
4.745684689610852
],
[
2.168235341299687,
1.8827344926762486,
-0.034267472136146955
],
[
-0.000002171299687008825,
0.0640797073237516,
6.979388612136146
],
[
2.1682331706257774,
2.5838410108170784,
3.9559112560407543
],
[
-6.257769139288998e-10,
-0.637026810817079,
2.989209883959245
]
] |
[
true,
true,
true
] |
Ga4Hf3Ti2
|
Ga4Hf3Ti2
|
A4B3C2
|
[
"Ga",
"Hf",
"Ti"
] |
[
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] |
[
72,
72,
72,
22,
22,
31,
31,
31,
31
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003334056_0_0__id_2054461",
"alexandria_3d__file_alex_go_aac_003__id_agm003334056__trajectory_1__frame_2"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000880635414202969751402
|
10008806354142029697514020928553557733764830446975600034562392987792747548877673762923867177984331027707922080416405124855778411178147458854712742879353084
| 2025-04-16T18:52:13
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -40.339363
|
[
[
0,
0,
0
],
[
0,
0,
-0.03380227
],
[
0,
0,
0.03380227
],
[
0,
0,
0
],
[
0,
0,
0.28057739
],
[
0.07253669,
-0.00540011,
-0.01561274
],
[
-0.03159171,
0.06551867,
-0.01561274
],
[
0,
0,
-0.28057739
],
[
0.03159171,
-0.06551867,
0.01561274
],
[
-0.07253669,
0.00540011,
0.01561274
],
[
0.04094497,
0.06011856,
0.01561274
],
[
-0.04094497,
-0.06011856,
-0.01561274
]
] |
[
[
-0.0009142516692501721,
0,
0
],
[
0,
-0.0009142516692501721,
0
],
[
0,
0,
-0.010722739214245812
]
] | false
| null | null | null | null | null | 0.280577
| 0.089594
| null |
CO_9585235981197282375909759
|
9585235981197282375909759306150799074901004588872601273416432021463565199303056732076252960317122977493812362497579509536329544815651251119714544623693907
|
3233714533089854802705742695026796255129743266223543947706027099853683387716835946799358842844215405960150290358724655673926154695062617576418592548112786
|
[
[
2.28478354,
-3.95736118,
0
],
[
2.28478354,
3.95736118,
0
],
[
0,
0,
6.75790077
]
] |
[
[
0,
0,
0
],
[
2.28478354,
-1.3191204197157413,
1.3374291773666276
],
[
2.28478354,
1.3191204197157413,
5.420471592633373
],
[
0,
0,
3.378950385
],
[
2.28478354,
1.3191204197157413,
0.0823325863450332
],
[
1.2530756867247475,
-0.4495445954061307,
1.7930413058013963
],
[
2.0475627359582145,
-2.6473935035158096,
1.7930413058013963
],
[
2.28478354,
-1.3191204197157413,
6.675568183654967
],
[
2.5220043440417848,
2.6473935035158096,
4.964859464198604
],
[
3.316491393275252,
0.449544595406131,
4.964859464198604
],
[
1.0158548826829623,
0.8604230810780591,
4.964859464198604
],
[
3.553712197317037,
-0.8604230810780593,
1.7930413058013963
]
] |
[
true,
true,
true
] |
H8Be2CdHo
|
Be2CdH8Ho
|
A8B2CD
|
[
"Be",
"Cd",
"H",
"Ho"
] |
[
0.16666666666666666,
0.08333333333333333,
0.6666666666666666,
0.08333333333333333
] |
[
67,
4,
4,
48,
1,
1,
1,
1,
1,
1,
1,
1
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm007440802_2_40__id_10336543"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000894196110963483701298
|
10008941961109634837012988574191223327814484015727037294102914018816120906075962265259220466492786773792580528808005619797934678758607222836186860895986875
| 2025-04-16T18:43:29
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -29.223893
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.002245749396969356,
0,
0
],
[
0,
0.0004913870666811319,
0
],
[
0,
0,
-0.001351890204788089
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_4099707307818303623497556
|
409970730781830362349755600332531873768745783089799521590474390678070291008494201873958858390293540585600690694264494645139027604068250840319306031073223
|
8300051298975416175131229113370015139033274520585127720137154719566222065461540418908226699118661407698777794369182360401258853929592983365617808344404496
|
[
[
2.64705837,
0,
0
],
[
0,
5.09278243,
0
],
[
0,
0,
5.48683214
]
] |
[
[
1.323529185,
0,
2.74341607
],
[
0,
2.546391215,
2.74341607
],
[
0,
0,
0
],
[
1.323529185,
2.546391215,
0
]
] |
[
true,
true,
true
] |
FeKW2
|
FeKW2
|
A2BC
|
[
"Fe",
"K",
"W"
] |
[
0.25,
0.25,
0.5
] |
[
26,
19,
74,
74
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004116734_1_6__id_8218417",
"alexandria_3d__file_alex_go_aag_040__id_agm004116734__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000843283073404718613329
|
10008432830734047186133299715457548016421480277026961958669840421651324213434494851224704062833287547525258625336516384421751188589115082331682314703610959
| 2025-04-16T20:51:28
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -48.103166
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00047468,
0,
-0.00047468
],
[
-0.00047468,
0.00047468,
0
],
[
0,
0.00047468,
-0.00047468
],
[
0.00047468,
0.00047468,
0
],
[
0,
-0.00047468,
0.00047468
],
[
0.00047468,
-0.00047468,
0
],
[
0,
0.00047468,
0.00047468
],
[
0,
-0.00047468,
-0.00047468
],
[
-0.00047468,
-0.00047468,
0
],
[
0.00047468,
0,
-0.00047468
],
[
-0.00047468,
0,
0.00047468
],
[
0.00047468,
0,
0.00047468
]
] |
[
[
0.00023629965952877297,
0,
0
],
[
0,
0.00023629965952877297,
0
],
[
0,
0,
0.00023629965952877297
]
] | false
| null | null | null | null | null | 0.000671
| 0.000474
| null |
CO_3115640153806355697564748
|
3115640153806355697564748798882249783331216640714077452713600261105458346290942067751457797618561005448756042995730666479035825352759030649764500324356198
|
11962142624412784358839547972938007776717075238054324430821914063947615515878920043693717830072830214719157312454851299872793212104681220503492849831381616
|
[
[
-4.01231205,
4.01231205,
4.01231205
],
[
4.01231205,
-4.01231205,
4.01231205
],
[
4.01231205,
4.01231205,
-4.01231205
]
] |
[
[
0,
0,
0
],
[
2.006156025,
-2.006156025,
2.006156025
],
[
2.006156025,
2.006156025,
2.006156025
],
[
-2.006156025,
2.006156025,
2.006156025
],
[
2.006156025,
2.006156025,
-2.006156025
],
[
2.0126141221063185,
4.012312009876879,
2.012614122106318
],
[
2.012614081983198,
-2.012614081983198,
4.01231205
],
[
4.01231205,
-2.012614081983198,
2.012614081983198
],
[
1.9996979278936815,
1.9996979278936815,
4.012312060375223e-8
],
[
4.01231205,
2.012614081983198,
-2.012614081983198
],
[
-2.012614081983198,
2.012614081983198,
4.01231205
],
[
4.012312060375223e-8,
1.9996979278936815,
1.9996979278936813
],
[
4.012312009876879,
2.0126141221063185,
2.012614122106318
],
[
2.0126141221063185,
2.0126141221063185,
4.012312009876879
],
[
-2.012614081983198,
4.01231205,
2.012614081983198
],
[
2.012614081983198,
4.01231205,
-2.012614081983198
],
[
1.9996979278936815,
4.012312060375223e-8,
1.9996979278936813
]
] |
[
true,
true,
true
] |
H12CsIn4
|
CsH12In4
|
A12B4C
|
[
"Cs",
"H",
"In"
] |
[
0.058823529411764705,
0.7058823529411765,
0.23529411764705882
] |
[
55,
49,
49,
49,
49,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006502706_0_0__id_10278877"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000838962470803015039082
|
10008389624708030150390826548291952325016455015056209625392519331693442272891138264166126949521033680749311662377998019261179171768848066693852135126091393
| 2025-04-16T20:41:25
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -69.615888
|
[
[
3.11241631,
1.02586085,
0.63523159
],
[
-3.11241631,
-1.02586085,
-0.63523159
],
[
-2.9071097,
-0.95819124,
-0.59332934
],
[
2.9071097,
0.95819124,
0.59332934
],
[
0.00515361,
0.00169864,
0.00105183
],
[
-0.00515361,
-0.00169864,
-0.00105183
],
[
0.09258217,
0.11207176,
0.06939686
],
[
0.1410763,
0.04649913,
-0.06231186
],
[
0.1410763,
-0.03505729,
0.06939686
],
[
-0.09258217,
-0.11207176,
-0.06939686
],
[
-0.1410763,
0.03505729,
-0.06939686
],
[
-0.1410763,
-0.04649913,
0.06231186
],
[
0,
0,
0
]
] |
[
[
-0.03358045849098437,
-0.010005092298747891,
-0.006195334085603954
],
[
-0.010005092298747891,
-0.006523157999135872,
-0.002041998914181135
],
[
-0.006195334085603954,
-0.002041998914181135,
-0.004489895100583907
]
] | false
| null | null | null | null | null | 3.33812
| 1.068434
| null |
CO_3921667630454241258656716
|
3921667630454241258656716780104946625446250199517662420194596979623488717821422542117634068311060906917152990164545609183450836815764271742351281447481262
|
10115629718024820998424920594554403318923861641834814328363639019627356800637585829271284718148214590423059850984335277965101436887267655786288848794506135
|
[
[
10.17185076,
0,
0
],
[
8.1783253,
6.04826779,
0
],
[
8.1783253,
2.69559819,
5.41435994
]
] |
[
[
22.327089484577023,
7.359069233777809,
4.5568687518988105
],
[
4.2014118754229735,
1.3847967462221897,
0.8574911881011893
],
[
20.728187260973318,
6.832066725471972,
4.230539268375478
],
[
5.800314099026683,
1.9117992545280278,
1.1838206716245228
],
[
17.675069525468352,
5.8257508413538766,
3.60741027458517
],
[
8.853431834531648,
2.9181151386461233,
1.80694966541483
],
[
16.804794258499996,
3.859851976427692,
2.390090145857876
],
[
15.80641479928719,
5.2098371746038,
5.101661107625616
],
[
15.80641479928719,
6.8888909561227045,
2.390090145857876
],
[
9.723707101500002,
4.884014003572307,
3.0242697941421235
],
[
10.722086560712809,
1.854975023877296,
3.0242697941421235
],
[
10.722086560712809,
3.5340288053961997,
0.3126988323743834
],
[
13.26425068,
4.3719329899999995,
2.70717997
]
] |
[
true,
true,
true
] |
Cl7Cr6
|
Cl7Cr6
|
A7B6
|
[
"Cl",
"Cr"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
24,
24,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17
] | 13
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005515635_2_38__id_8187814"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000845207497439151234682
|
10008452074974391512346821860230205930343575382285855295370181148041637638672933547936200228647684339045874840950284881210478159244689764784798397369144731
| 2025-04-16T18:56:45
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -52.444529
|
[
[
0,
0,
0
],
[
-0.0008435,
-0.00235757,
-0.0041214
],
[
0.0008435,
0.00235757,
0.0041214
],
[
0,
0,
0
],
[
-0.00047705,
-0.00094884,
-0.00233089
],
[
0.00047705,
0.00094884,
0.00233089
],
[
-0.00041129,
-0.00153405,
-0.00200959
],
[
0.00041129,
0.00153405,
0.00200959
],
[
-0.00032934,
-0.00200233,
-0.0016092
],
[
0.00032934,
0.00200233,
0.0016092
],
[
-0.00051436,
-0.00035581,
-0.0025132
],
[
0.00051436,
0.00035581,
0.0025132
],
[
-0.00013441,
0.00119616,
-0.00065673
],
[
0.00013441,
-0.00119616,
0.00065673
]
] |
[
[
-0.00006950299895425861,
0.00000810229648309196,
0.000025526779924911515
],
[
0.00000810229648309196,
0.000005762679270272872,
0.00003958835073272341
],
[
0.000025526779924911515,
0.00003958835073272341,
0.00004999805200003578
]
] | false
| null | null | null | null | null | 0.004822
| 0.002357
| null |
CO_4147203789758839667329349
|
4147203789758839667329349823491499331275421240168190974700181455479598391109503577719320660987092609901447102301553976505349505049463259409011704623211480
|
5034249262708843008434624241361732654623641469584135141929140274110222846174216397142754153441792418920087783434883668124515259307278856738639765217194198
|
[
[
4.01027709,
-1e-8,
-0.82075866
],
[
-0.96672312,
8.60324841,
-4.72347188
],
[
-0.52040826,
-1.50281833,
7.66486837
]
] |
[
[
0,
0,
0
],
[
0.5735618751277005,
1.6030941961655507,
2.802450636736508
],
[
1.9495838348722996,
5.49733587383445,
-0.6818128067365078
],
[
-0.48336156,
4.301624205,
-2.36173594
],
[
0.13168673440709305,
7.463042303518597,
0.6434304323695023
],
[
2.3914589755929065,
-0.3626122335185953,
1.4772073976304976
],
[
0.37836439020759877,
5.267761042377115,
1.8487134617005967
],
[
2.144781319792401,
1.8326690276228854,
0.2719243682994032
],
[
-0.39304728117778776,
6.941277927288019,
-1.9204542518513485
],
[
2.916192991177787,
0.15915214271198155,
4.041092081851349
],
[
0.015222078693816256,
3.307928679194009,
0.07437632675229716
],
[
2.5079236313061832,
3.7925013908059917,
2.046261503247702
],
[
1.6721026428390864,
2.96381717953035,
-2.037614353496186
],
[
0.8510430671609135,
4.13661289046965,
4.158252183496186
]
] |
[
true,
true,
true
] |
Ga9Li3Rh2
|
Ga9Li3Rh2
|
A9B3C2
|
[
"Ga",
"Li",
"Rh"
] |
[
0.6428571428571429,
0.21428571428571427,
0.14285714285714285
] |
[
3,
3,
3,
31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005633990_0_0__id_4150750",
"alexandria_3d__file_alex_go_aad_017__id_agm005633990__trajectory_2__frame_1"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000883405357802112460152
|
10008834053578021124601526092548789960208108026291312770074789166546546350318725801815344317999316644248917183186012774568567396572340477422386237825060185
| 2025-04-16T18:49:16
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -21.71411
|
[
[
0,
0,
-1.92014436
],
[
0,
0,
1.92014436
],
[
0,
0,
0.74977458
],
[
0,
0,
-0.74977458
],
[
0,
0,
0.73579305
],
[
0,
0,
0.12915426
],
[
0,
0,
-0.12915426
],
[
0,
0,
-0.73579305
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.02242436703517775,
0,
0
],
[
0,
0.02242436703517775,
0
],
[
0,
0,
0.02157335392445142
]
] | false
| null | null | null | null | null | 1.920144
| 0.706973
| null |
CO_7874211159419419577623937
|
7874211159419419577623937051159301670353556569529161215813493701573085175239676885155924874537599850025356057640624904463465837871084442036704219421192419
|
2448481129590643950169548552168505367060515370806840631732343625082686686711847961732268166667392581164894546854875233982661033252112123601194384772878620
|
[
[
6.87931105,
0,
0
],
[
0,
6.87931105,
0
],
[
0,
0,
24.96088489
]
] |
[
[
3.439655525,
0,
14.667764787910698
],
[
0,
3.439655525,
10.2931201020893
],
[
3.439655525,
0,
3.3351985563471302
],
[
0,
3.439655525,
21.62568633365287
],
[
0,
3.439655525,
17.18409655455649
],
[
0,
3.439655525,
2.4505099131908596
],
[
3.439655525,
0,
22.51037497680914
],
[
3.439655525,
0,
7.776788335443509
],
[
0,
0,
12.480442445
],
[
3.439655525,
3.439655525,
12.480442445
]
] |
[
true,
true,
true
] |
Pm2Se2Sm2Te4
|
PmSeSmTe2
|
A2BCD
|
[
"Pm",
"Se",
"Sm",
"Te"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
61,
61,
62,
62,
52,
52,
52,
52,
34,
34
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004990998_2_53__id_989537",
"alexandria_3d__file_alex_go_aab_033__id_agm004990998__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000827361724813052636131
|
10008273617248130526361319677204097767279843449062723556870068935939427123350591467998093471174168565567747817176119105967234129276104780216014986381850415
| 2025-04-16T18:44:20
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -31.609345
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0004057185965398903,
0,
0
],
[
0,
0.003948392054829315,
0
],
[
0,
0,
-0.00019212974774672235
]
] | false
| null | null | null | null | null | 0
| 0
| null |
CO_2414514172958783616114979
|
2414514172958783616114979613680947901276886103726351145818893533379955749758911660617751739045208494748868346917756980631860970070528287037722808540946408
|
5148893767979680923089595746604457241695593538431007715484530069366316867774741144043077481937621409283073445932556384794154518776833215383514919867265147
|
[
[
4.808146,
0,
0
],
[
0,
4.83299,
0
],
[
0,
0,
3.301587
]
] |
[
[
2.404073,
0,
1.6507935
],
[
0,
2.416495,
1.6507935
],
[
0,
0,
0
],
[
2.404073,
2.416495,
0
]
] |
[
true,
true,
true
] |
AuIrZr2
|
AuIrZr2
|
A2BC
|
[
"Au",
"Ir",
"Zr"
] |
[
0.25,
0.25,
0.5
] |
[
79,
77,
40,
40
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003925193_2_6__id_9010603",
"alexandria_3d__file_alex_go_aag_075__id_agm003925193__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000848940587009848231632
|
10008489405870098482316326522532570391200736068457192524441519616035839936273673203453525568633741720271154560963727498466719713472698474424555261745248996
| 2025-04-16T18:35:06
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -35.659527
|
[
[
0.00057307,
0,
0
],
[
-0.00057307,
0,
0
],
[
0,
-0.00057307,
0
],
[
0,
0.00057307,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000033286174138136575,
0,
0
],
[
0,
-0.000033286174138136575,
0
],
[
0,
0,
-0.00002351560340531465
]
] | false
| null | null | null | null | null | 0.000573
| 0.000287
| null |
CO_1666607643344105219298170
|
1666607643344105219298170461934960940576609574638185559869828896103670783093444749041352158619471377285394206936067108074624204652379957151326935370796483
|
9333543435407492296489302964270129343495690196842928223374120222551087907708394128385369689032523612914125833383065010969678128869145820592820889300449034
|
[
[
7.89264136,
0,
0
],
[
0,
7.89264136,
0
],
[
3.94632068,
3.94632068,
2.5292287
]
] |
[
[
5.760511068341906,
1.97316034,
0.632307175
],
[
2.1321302916580946,
5.91948102,
0.632307175
],
[
5.91948102,
6.078450971658095,
1.896921525
],
[
9.8658017,
9.706831748341905,
1.896921525
],
[
0,
0,
0
],
[
7.89264136,
3.94632068,
1.26461435
],
[
3.94632068,
3.94632068,
0
],
[
3.94632068,
7.89264136,
1.26461435
]
] |
[
true,
true,
true
] |
Ca2Na2Ru4
|
CaNaRu2
|
A2BC
|
[
"Ca",
"Na",
"Ru"
] |
[
0.25,
0.25,
0.5
] |
[
44,
44,
44,
44,
20,
20,
11,
11
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm002863501_0_0__id_7611440",
"sAlex__agm002863501_2_0__id_7611441",
"alexandria_3d__file_alex_go_aag_012__id_agm002863501__trajectory_0__frame_0",
"alexandria_3d__file_alex_go_aag_012__id_agm002863501__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_012__id_agm002863501__trajectory_2__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000852445484161636753473
|
10008524454841616367534735248194046158760786059182368043923254400816202837098507304957858889883641832191423403270723568774239297281743779491175670719383808
| 2025-04-16T17:45:43
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -229.977381
|
[
[
-0.0024187,
0.04844907,
-0.07538503
],
[
0.07122891,
0.05814705,
-0.0478228
],
[
-0.13666031,
-0.4913308,
0.82717082
],
[
0.04116866,
0.68172591,
-1.16695258
],
[
-0.59717376,
-0.48937298,
0.60139809
],
[
0.93468584,
0.69531042,
-0.70329206
],
[
0.20161296,
0.09883017,
-0.21158756
],
[
-0.14391454,
-0.10880278,
0.32092176
],
[
0.04785435,
0.06846677,
0.2040024
],
[
0.23837965,
-0.06790041,
0.06589411
],
[
-0.18952437,
-0.07164706,
-0.15798599
],
[
-0.19975764,
0.0705961,
0.07213069
],
[
-0.17328475,
-0.09294099,
0.29182086
],
[
0.05768612,
0.10445927,
-0.28874406
],
[
-0.91154345,
1.41820204,
1.5728417
],
[
-0.84201502,
1.38828666,
1.63069926
],
[
-0.43197507,
-0.80438152,
-1.45433592
],
[
1.28426861,
-1.21466886,
0.48943816
],
[
1.44080608,
-0.80438469,
-0.46400333
],
[
-1.0968267,
-1.24906766,
-0.76363583
],
[
0.50666067,
0.76396316,
-0.26431846
],
[
0.04395745,
-0.3745702,
0.10396237
],
[
-0.09361407,
-0.16986598,
0.23295916
],
[
0.15900991,
0.16650416,
-0.23350962
],
[
0.09954451,
0.16452096,
-0.26065424
],
[
-0.14338178,
-0.16853283,
0.21477093
],
[
-0.10774751,
-0.36861741,
0.02467159
],
[
-0.05702605,
0.74862244,
-0.56045441
]
] |
[
[
0.008619828413863722,
0.002561745937817145,
-0.004004470547570731
],
[
0.002561745937817145,
0.00790161712862762,
-0.005233695343658831
],
[
-0.004004470547570731,
-0.005233695343658831,
0.01436625832082545
]
] | false
| null | null | null | null | null | 2.305654
| 0.81383
| null |
CO_6833461122103900406988837
|
6833461122103900406988837345389826121882207474090250501826789157012747685254353413375413094468951268070304025572511557001780483581178414183346262613738916
|
6593807988218871503454855569182451112067395127172772976641048629162831404830052030985320242472233277981693428215222505168265627674156485509605470180280055
|
[
[
10.872499,
-0.000967,
5.66769
],
[
4.749808,
5.61569,
4.148899
],
[
1.951526,
0.774387,
9.520407
]
] |
[
[
13.961296286930999,
4.786280517692,
14.891330591872
],
[
3.629985701507,
1.593228933191,
4.419681128275
],
[
11.463401700891,
4.421573736052,
9.388095317546
],
[
6.1236638533729995,
1.926250727427,
9.956993406907
],
[
11.521947533464,
2.000472861554,
12.833271242886001
],
[
6.041796862416999,
4.3510963328739996,
6.5005602235449995
],
[
11.468321008095998,
4.411957179418001,
11.249519649818
],
[
6.037571904197,
1.7935026183320002,
8.111157045710002
],
[
4.781616016764,
3.294016321983,
9.805193296587001
],
[
10.594825448332001,
0.784701199099,
11.675911329839002
],
[
12.939033641527999,
3.2003306700280003,
9.487500400656
],
[
6.933867746941,
5.711035845409,
7.523993050994
],
[
7.602237823813,
4.230153922728,
5.507194221544
],
[
9.993566091525999,
1.987382851569,
13.896564438598
],
[
8.660148029624999,
3.669334311648,
9.881777701278
],
[
10.747003457277998,
0.47213043560699997,
5.9053372994730005
],
[
14.678442376699,
5.172228488611999,
9.546550827251
],
[
3.1242607402040004,
0.9894168830010001,
9.677564281830001
],
[
9.540328047009,
2.7625634331619997,
10.292820332633001
],
[
7.995666236497,
3.3893285847619996,
8.768603529597
],
[
9.948522243272,
5.5905787627770005,
9.259742580721001
],
[
7.545974819131,
0.669448053321,
10.10578756302
],
[
6.378926985504,
2.4184015137270003,
11.777204622174
],
[
2.27146952956,
1.550970181294,
6.283801661879
],
[
11.261088802902,
3.972083192533,
7.552646042331
],
[
15.273421731279,
4.841342994151001,
12.996888161592
],
[
5.108675907996,
3.0916951034189997,
5.41970282012
],
[
12.492236962876,
3.170523572142,
14.001774199882
]
] |
[
true,
true,
true
] |
Np4O22Y2
|
Np2O11Y
|
A11B2C
|
[
"Np",
"O",
"Y"
] |
[
0.14285714285714285,
0.7857142857142857,
0.07142857142857142
] |
[
39,
39,
93,
93,
93,
93,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005728581_2_249__id_3924251",
"alexandria_3d__file_alex_go_aad_011__id_agm005728581__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000803004042091574943777
|
10008030040420915749437770839957760374900198250415616149486089132845031070628031099603628731847678015652678103368478346449455091964856521685991842253054502
| 2025-04-16T15:42:27
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -24.879027
|
[
[
0,
0,
0.06423989
],
[
0,
0,
-0.06423989
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00022351166241658843,
0,
0
],
[
0,
0.00022351166241658843,
0
],
[
0,
0,
-0.0013159004710400028
]
] | false
| null | null | null | null | null | 0.06424
| 0.025696
| null |
CO_8126757923914742047299084
|
8126757923914742047299084904641990246129571146770821935117631659333691319484654998759820988186346134574319231131632127263557136155200751003296773365827192
|
4870439074426437982324054689320755656140097811186627157140293919066741425306657221533865780250289555938112337729233190866455757750817672463725169997007492
|
[
[
-2.789991,
2.789991,
3.84682335
],
[
2.789991,
-2.789991,
3.84682335
],
[
2.789991,
2.789991,
-3.84682335
]
] |
[
[
-1.8333283512390603e-17,
1.8333283512390603e-17,
5.065888055341762
],
[
-4.883570907779244e-17,
4.883570907779244e-17,
2.6277586446582393
],
[
2.220446049250313e-16,
2.7899909999999997,
1.923411675
],
[
2.789991,
0,
1.923411675
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Br2ClZr2
|
Br2ClZr2
|
A2B2C
|
[
"Br",
"Cl",
"Zr"
] |
[
0.4,
0.2,
0.4
] |
[
40,
40,
35,
35,
17
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005417939_2_2__id_7966140",
"alexandria_3d__file_alex_go_aag_028__id_agm005417939__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000822675179064481867863
|
10008226751790644818678637853228097317621020314126739285839889679654668947315431175977884082416065482179631757045518633076046943452112628205361782039444377
| 2025-04-16T15:14:05
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -86.16865
|
[
[
-0.52473368,
0,
0
],
[
0.52473368,
0,
0
],
[
-0.52465072,
0,
0
],
[
0.52465072,
0,
0
],
[
0.2014171,
-0.02023386,
0.30274535
],
[
0.2014171,
0.02023386,
-0.30274535
],
[
-0.2014171,
0.02023386,
-0.30274535
],
[
-0.2014171,
-0.02023386,
0.30274535
],
[
-0.23858028,
-0.13547088,
0.18090796
],
[
-0.23858028,
0.13547088,
-0.18090796
],
[
0.23858028,
0.13547088,
-0.18090796
],
[
0.23858028,
-0.13547088,
0.18090796
],
[
0.10395767,
0.31607839,
-0.15569608
],
[
0.10395767,
-0.31607839,
0.15569608
],
[
-0.10395767,
-0.31607839,
0.15569608
],
[
-0.10395767,
0.31607839,
-0.15569608
],
[
-0.3097103,
-0.5606656,
0.31532023
],
[
-0.3097103,
0.5606656,
-0.31532023
],
[
0.3097103,
0.5606656,
-0.31532023
],
[
0.3097103,
-0.5606656,
0.31532023
]
] |
[
[
-0.020144016708897417,
0,
0
],
[
0,
0.003927501723784984,
-0.005330703699655433
],
[
0,
-0.005330703699655433,
0.0036311437293942567
]
] | false
| null | null | null | null | null | 0.713928
| 0.459761
| null |
CO_4802186108321164374314029
|
480218610832116437431402994813904545861304829573594164392430950084192682702818970396568339089871067796677414051000662456524472340082925307918517142198377
|
8556401655197081764784785267723726365837455214783188865596116077341332891454356151916964907611058227847136564515533655771044705653421949982367517075646877
|
[
[
4.28214282,
4.60276478,
-0.37929158
],
[
-4.28214282,
4.60276478,
-0.37929158
],
[
0,
3.76581092,
6.28881118
]
] |
[
[
3.435861221626272,
7.42712297,
4.3373168049999995
],
[
-3.435861221626272,
5.54421751,
1.1929112149999999
],
[
-0.583644504580386,
7.42712297,
4.3373168049999995
],
[
0.583644504580386,
5.54421751,
1.1929112149999999
],
[
-0.005123797991271051,
9.427577763763473,
5.307303964722991
],
[
-0.005123797991271051,
5.426668176236528,
3.3673296452770085
],
[
0.005123797991271051,
3.543762716236528,
0.2229240552770087
],
[
0.005123797991271051,
7.544672303763472,
2.162898374722991
],
[
2.392039107930275,
4.485795918427095,
0.47361798676431605
],
[
2.392039107930275,
6.602639101572906,
1.9122044432356837
],
[
-2.392039107930275,
8.485544561572905,
5.056610033235684
],
[
-2.392039107930275,
6.368701378427095,
3.6180235767643154
],
[
1.0544310797111183,
8.767603509268884,
3.504170910707371
],
[
1.0544310797111183,
6.086642430731118,
5.170462699292629
],
[
-1.0544310797111183,
4.203736970731118,
2.026057109292629
],
[
-1.0544310797111183,
6.884698049268883,
0.3597653207073712
],
[
-1.3915928314651844,
8.157759484681545,
1.4013512135544604
],
[
-1.391592831465184,
2.9306755353184553,
0.9844712164455397
],
[
1.391592831465184,
4.813580995318455,
4.12887680644554
],
[
1.3915928314651844,
10.040664944681545,
4.54575680355446
]
] |
[
true,
true,
true
] |
H12Ba2Ho2Pt4
|
BaH6HoPt2
|
A6B2CD
|
[
"Ba",
"H",
"Ho",
"Pt"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
56,
56,
67,
67,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78,
78,
78
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm007717468_2_74__id_9397036"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000833406178802495036774
|
10008334061788024950367748918514616913981145102190294121645251444001975872342466694881476290865086609437254304836447974462939279015323663924868019344649952
| 2025-04-16T15:14:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -79.200376
|
[
[
-0.00111037,
-0.00005269,
-0.00176789
],
[
-0.00078601,
0.00044353,
0.00145688
],
[
0.00138535,
-0.00333131,
-0.00271111
],
[
-0.00138535,
-0.00333131,
0.00271111
],
[
0.00078601,
0.00044353,
-0.00145688
],
[
0.00111037,
-0.00005269,
0.00176789
],
[
0.00111037,
0.00005269,
0.00176789
],
[
0.00078601,
-0.00044353,
-0.00145688
],
[
-0.00138535,
0.00333131,
0.00271111
],
[
0.00138535,
0.00333131,
-0.00271111
],
[
-0.00078601,
-0.00044353,
0.00145688
],
[
-0.00111037,
0.00005269,
-0.00176789
],
[
-0.00047756,
-0.00080298,
-0.00481452
],
[
0.00047756,
-0.00080298,
0.00481452
],
[
-0.00047756,
0.00080298,
-0.00481452
],
[
0.00047756,
0.00080298,
0.00481452
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0000029520153637233752,
0,
0.000010839351151765352
],
[
0,
0.00004022020366757308,
0
],
[
0.000010839351151765352,
0,
0.00004344820608182476
]
] | false
| null | null | null | null | null | 0.004904
| 0.002938
| null |
CO_4242614699428606095582799
|
4242614699428606095582799781960180121505010495099796194506177241786530299076233433513133036575917156637543818199937997628504246434747331899666917650376092
|
1811878482534219707232323897942782759866307015169162602357515672423780401951311431206521020579637777940193883384439233100705761133047121154361357028250659
|
[
[
7.30146909,
0,
0.23532878
],
[
0,
8.25164631,
0
],
[
-0.56020166,
0,
10.68019532
]
] |
[
[
6.280592836218548,
7.9868216040512365,
2.8635976203339677
],
[
5.788706051260711,
5.644645599691677,
6.112882507169589
],
[
5.454675675704637,
5.592326366328975,
10.272582544080398
],
[
4.657225469295363,
1.466503211328975,
6.100703605919601
],
[
4.323195093739289,
1.5188224446916776,
10.260403642830411
],
[
4.391509968781453,
3.860998449051236,
2.8294932096660315
],
[
0.46067459378145253,
0.2648247059487636,
8.051926479666031
],
[
0.95256137873929,
2.6070007103083226,
4.802641592830411
],
[
1.2865917542953629,
2.659319943671025,
0.6429415559196013
],
[
2.084041960704637,
6.785143098671025,
4.814820494080398
],
[
2.41807233626071,
6.7328238653083226,
0.6551204571695886
],
[
2.3497574612185477,
4.390647860948763,
8.086030890333967
],
[
6.5658207854960144,
3.2872468757029676,
8.271102934933065
],
[
3.5460803595039865,
7.4130700307029675,
8.102183215066933
],
[
3.195187070496014,
0.8385762792970323,
2.813340884933066
],
[
0.17544664450398584,
4.964399434297032,
2.644421165066934
],
[
3.650734545,
4.125823155,
0.11766439
],
[
-0.28010083,
0,
5.34009766
]
] |
[
true,
true,
true
] |
Ac12Co2Ga4
|
Ac6CoGa2
|
A6B2C
|
[
"Ac",
"Co",
"Ga"
] |
[
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] |
[
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
31,
31,
31,
31,
27,
27
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003494747_0_0__id_2730880"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000820523982479527891414
|
10008205239824795278914148308859767239487554624584792562133676483124187897248055086671471775157372416367894263097744357070174328025822919107650525346239782
| 2025-04-16T15:43:08
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -34.484656
|
[
[
0.00505195,
0.01032776,
-0.03309823
],
[
-0.00505195,
-0.01032776,
0.03309823
],
[
0,
0,
0
],
[
0.00921899,
0.04905913,
-0.0360429
],
[
0.0051524,
-0.01967952,
-0.05811237
],
[
-0.00921899,
-0.04905913,
0.0360429
],
[
-0.0051524,
0.01967952,
0.05811237
],
[
-0.07215869,
-0.29105102,
-0.10183162
],
[
0.07215869,
0.29105102,
0.10183162
]
] |
[
[
0.0022213011310968696,
0.00115198943489664,
-0.00003485399753999457
],
[
0.00115198943489664,
-0.003871509189107249,
-0.0025314279227060857
],
[
-0.00003485399753999457,
-0.0025314279227060857,
0.004009465976848687
]
] | false
| null | null | null | null | null | 0.316682
| 0.105524
| null |
CO_3295003168853357069067950
|
3295003168853357069067950722050343203886331257087053228552878778407692004720563901070845904634306661134850369194253282526420517148258550731344443106948589
|
12428943621174816618938509488016934649640881990909319483593411441769129202740560677377720530457678190122306177042932083952585063288925366168038446570440815
|
[
[
5.278128,
0.101632,
0.837339
],
[
2.367839,
4.386394,
1.730117
],
[
0.01785,
-0.190615,
8.504657
]
] |
[
[
4.626894846831,
3.546801077896,
8.949241962887
],
[
3.0369221531690003,
0.750609922104,
2.122871037113
],
[
0.008925,
-0.0953075,
4.2523285
],
[
2.826233413154,
3.644605204008,
3.050601165617
],
[
5.599959825946,
2.211342081592,
3.026742335083
],
[
4.837583586846,
0.6528057959920001,
8.021511834383
],
[
2.063857174054,
2.086068918408,
8.045370664917
],
[
2.554988598491,
1.41759629389,
5.113023373578
],
[
5.108828401508999,
2.87981470611,
5.959089626422
]
] |
[
true,
true,
true
] |
Au6Ca2Dy
|
Au6Ca2Dy
|
A6B2C
|
[
"Au",
"Ca",
"Dy"
] |
[
0.6666666666666666,
0.2222222222222222,
0.1111111111111111
] |
[
20,
20,
66,
79,
79,
79,
79,
79,
79
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005714756_2_26__id_3958300",
"alexandria_3d__file_alex_go_aad_012__id_agm005714756__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000806744146254140459045
|
10008067441462541404590454099965939900311107947418123120843126639615103590729877027499741274733537547446054668111637836131444133475497503274571824869836580
| 2025-04-16T15:43:59
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -26.306155
|
[
[
0.65680717,
0.18224613,
-0.13017501
],
[
0.19971453,
0.05541535,
-0.03958215
],
[
-0.8565217,
-0.23766148,
0.16975716
]
] |
[
[
-0.03375888467464523,
-0.0014579394928591883,
0.0010413877461068492
],
[
-0.0014579394928591883,
-0.030277243251607435,
-0.0016265382518806009
],
[
0.0010413877461068492,
-0.0016265382518806009,
-0.0313926250932846
]
] | false
| null | null | null | null | null | 0.904947
| 0.603298
| null |
CO_1010786698014701574441872
|
1010786698014701574441872813031951683352635181887415138579887609625014091134037034751740224722968755774294894781235376308748529100134935243165910163959599
|
390423929049007762695292236177748669020187207136780350067548855679503890465340740770599524398059687476808835867596611135485037836366382021691339916981675
|
[
[
6.49164136,
-0.1359443,
0.09710192
],
[
5.76443338,
2.84899382,
0.60686652
],
[
0.72720729,
-0.48589768,
2.98891678
]
] |
[
[
12.187158167889438,
2.693927045364672,
0.7176272670899516
],
[
4.239405337308644,
0.48864177949729826,
2.292821440967373
],
[
8.812793437734927,
1.75763259561744,
1.386404935161857
]
] |
[
true,
true,
true
] |
LaRuW
|
LaRuW
|
ABC
|
[
"La",
"Ru",
"W"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
57,
44,
74
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003777510_2_17__id_9041529"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000892513637636508507432
|
10008925136376365085074322853132511819319388799171047968368620627066408251055631146977360466722134415070159423878691857174329341057004353577897594541308836
| 2025-04-16T15:18:43
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -24.378586
|
[
[
-0.00135541,
-0.00077953,
-0.00157681
],
[
0.00135541,
0.00077953,
0.00157681
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0000011521950676563014,
0.0000016721315023697544,
0.000025536129705582084
],
[
0.0000016721315023697544,
-7.935454702647975e-7,
0.000014686464459986208
],
[
0.000025536129705582084,
0.000014686464459986208,
-0.000039417458212856735
]
] | false
| null | null | null | null | null | 0.002221
| 0.00111
| null |
CO_5869120922841242439215286
|
5869120922841242439215286617131412992901079019077783119585949483958201869980904849517958458465878090989631711178224658728821140712013211597420596357091963
|
6963990971355927700254371915014483437236653317586942035089422547207506876136971643422741551017319818295199889437223287811251000999456850951656377025652132
|
[
[
4.58533521,
-0.00795489,
0.00319076
],
[
2.29904648,
3.96733507,
0.00319076
],
[
2.29243968,
1.31843943,
5.50508242
]
] |
[
[
2.293165002942557,
1.3188565802842211,
4.430484110589156
],
[
4.587685362057443,
2.6384926547157788,
3.8303302794108434
],
[
6.8826160275,
3.9583647074999995,
4.133597955
],
[
2.2942053424999997,
1.3194549025,
1.377865985
]
] |
[
true,
true,
true
] |
Ru2SbSr
|
Ru2SbSr
|
A2BC
|
[
"Ru",
"Sb",
"Sr"
] |
[
0.5,
0.25,
0.25
] |
[
44,
44,
51,
38
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003945588_0_0__id_9043223",
"sAlex__agm003945588_2_0__id_9043224"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000880804884509468386506
|
10008808048845094683865067650123577552268303608037450196550348996792891136365437883717316519526703763805181446792358626507588594254330353666157639192717160
| 2025-04-16T15:40:19
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -28.177451
|
[
[
0,
0,
0
],
[
0,
0.08961698,
0.00790402
],
[
0,
0,
0
],
[
0,
-0.08961698,
-0.00790402
]
] |
[
[
-0.0002966837762010614,
-1.8724527377649774e-11,
0
],
[
-1.8724527377649774e-11,
0.0017533351526483592,
0.00018080705100749402
],
[
0,
0.00018080705100749402,
-0.00028073700125234033
]
] | false
| null | null | null | null | null | 0.089965
| 0.044982
| null |
CO_1275126270238103727207537
|
12751262702381037272075379723175597931110147703153363364564465626856478440790317477759879421401126502431029753816149741625770089755338457110133950122142947
|
12635814112170287473343902396180322872879356901036867040559015634133228205113667355922443371843282433550482949158606167085873174384276540686723618940763110
|
[
[
2.751097,
0,
0
],
[
-1.37554861,
9.03941679,
0
],
[
1.3755485,
-0.20932034,
2.37330698
]
] |
[
[
0,
0,
0
],
[
-8.463454548301996e-8,
6.9012880777916505,
0.6086780540048737
],
[
1.3755484450000002,
4.4150482250000005,
1.18665349
],
[
2.751096974634546,
1.9288083722083504,
1.7646289259951267
]
] |
[
true,
true,
true
] |
CrPt3
|
CrPt3
|
A3B
|
[
"Cr",
"Pt"
] |
[
0.25,
0.75
] |
[
24,
78,
78,
78
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004129876_2_7__id_7641646"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000854261993410513796048
|
10008542619934105137960486091220925979001046460632895903858111137982054745136768495626730724416415738244805610555551158707052866346955314688278170876625301
| 2025-04-16T15:43:19
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -82.297207
|
[
[
-0.14765155,
0.008987,
-0.000088
],
[
-0.08545996,
0.12074083,
0.000088
],
[
-0.02348784,
-0.04220596,
0.18662423
],
[
0.02348784,
0.04220596,
-0.18662423
],
[
0.08545996,
-0.12074083,
-0.000088
],
[
0.14765155,
-0.008987,
0.000088
],
[
0,
0,
0
],
[
-0.00941927,
0.00524188,
0
],
[
0.06270511,
-0.03489574,
0
],
[
0,
0,
0
],
[
-0.06270511,
0.03489574,
0
],
[
0.00941927,
-0.00524188,
0
]
] |
[
[
-0.002109806519528512,
-0.00024016916425098294,
0.00020529684476094936
],
[
-0.00024016916425098294,
-0.002407718312650091,
0.00036890371344008074
],
[
0.00020529684476094936,
0.00036890371344008074,
-0.0023993432559766886
]
] | false
| null | null | null | null | null | 0.192774
| 0.095194
| null |
CO_4161370703754196359451535
|
4161370703754196359451535298854016929269444109077935274398861441598528467803919729988387923085140120569170522957085983020050464875004312970879636523046729
|
10831109975337600864453234070654823490425383733237401406215904181294319087243856430831577894116819552023852176730040764096458165101607391204501053245020901
|
[
[
6.851461,
-0.105855,
-1.291579
],
[
-3.701153,
5.766732,
-1.291579
],
[
0.13473,
0.2421,
6.968915
]
] |
[
[
2.6171464871079997,
0.498205093428,
1.104439562999
],
[
4.241070063705999,
3.41627895495,
3.281324405915999
],
[
0.8967577954399999,
1.6114091977199998,
4.5447207962
],
[
2.388280204559999,
4.29156780228,
-0.15896379620000012
],
[
-0.9560320637059999,
2.48669804505,
1.1044325940839999
],
[
0.6678916476219998,
5.404772148672,
3.281324405915999
],
[
0,
0,
0
],
[
5.165393105145999,
0.9909899285070001,
2.1928785
],
[
3.3235532979760007,
1.8574447954920001,
-1.291579
],
[
1.6425189999999996,
2.9514885,
2.1928785
],
[
-0.1732452979760004,
3.8034322045080007,
-1.291579
],
[
-1.8803551051460003,
4.911987071493001,
2.1928785
]
] |
[
true,
true,
true
] |
Dy5P6Th
|
Dy5P6Th
|
A6B5C
|
[
"Dy",
"P",
"Th"
] |
[
0.4166666666666667,
0.5,
0.08333333333333333
] |
[
15,
15,
15,
15,
15,
15,
90,
66,
66,
66,
66,
66
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm006129198_2_10__id_3635173"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000846062606878835632575
|
10008460626068788356325752044246761059009778057867765130636172358264083637727595991616340052218662563983289695501720882580702576540908094230233632316329126
| 2025-04-16T15:14:02
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -66.359367
|
[
[
0,
0,
-0.00361116
],
[
0,
0,
0.00361116
],
[
0,
0,
0
],
[
0,
0,
0.00053763
],
[
0,
0,
-0.00053763
],
[
-0.0009339,
-0.00386649,
0.00184897
],
[
0.00381543,
0.00112446,
0.00184897
],
[
-0.00288153,
0.00274203,
0.00184897
],
[
0.0009339,
0.00386649,
-0.00184897
],
[
-0.00381543,
-0.00112446,
-0.00184897
],
[
0.00288153,
-0.00274203,
-0.00184897
]
] |
[
[
0.00007029769910371171,
0,
0
],
[
0,
0.00007029769910371171,
0
],
[
0,
0,
0.00018024915371427693
]
] | false
| null | null | null | null | null | 0.004386
| 0.003147
| null |
CO_1137876778580808978255097
|
11378767785808089782550971137908122328397622894926540260298575292826218854062035642110334137543184618781607012681007535699390522984385374628878034907972635
|
8784140139169764217981671016030440463224022508923355656533290585394015618483478316929805324180125781630548930860328128987613970868710492906564953465632364
|
[
[
5.31163707,
0.00000265,
0
],
[
-2.65582083,
4.60001132,
0
],
[
0,
0,
6.1840938
]
] |
[
[
2.6558177965581926,
1.533338857999971,
3.758508976940706
],
[
-0.0000015565581932275308,
3.0666751120000293,
2.4255848230592942
],
[
0,
0,
0
],
[
-0.0000015565581932275308,
3.0666751120000293,
5.115115921961412
],
[
2.6558177965581926,
1.533338857999971,
1.068977878038588
],
[
-0.431554957815809,
1.827884913379175,
4.650338293439503
],
[
1.2885989244762464,
3.312334002180061,
4.650338293439503
],
[
-0.8570486363350172,
4.059806420440851,
4.650338293439503
],
[
3.087371197815808,
2.7721290566208254,
1.533755506560498
],
[
1.3672173155237535,
1.287679967819939,
1.533755506560498
],
[
3.5128648763350165,
0.5402075495591488,
1.533755506560498
]
] |
[
true,
true,
true
] |
N2Na2O6Pr
|
N2Na2O6Pr
|
A6B2C2D
|
[
"N",
"Na",
"O",
"Pr"
] |
[
0.18181818181818182,
0.18181818181818182,
0.5454545454545454,
0.09090909090909091
] |
[
11,
11,
59,
7,
7,
8,
8,
8,
8,
8,
8
] | 11
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004579213_0_0__id_512994"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000895077316863131891869
|
10008950773168631318918692344303316222024569477445896915680899879787340011468111825564256446822278702466634546181218501744530092883000767871836971384526623
| 2025-04-16T15:43:44
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -82.331536
|
[
[
0.33986495,
-0.34157302,
-0.2736611
],
[
0.25037331,
0.28693608,
-0.40255629
],
[
0.38691811,
-0.18208477,
0.3524346
],
[
0,
0,
0
],
[
-0.38691811,
0.18208477,
-0.3524346
],
[
-0.25037331,
-0.28693608,
0.40255629
],
[
-0.33986495,
0.34157302,
0.2736611
],
[
-0.1342329,
-0.15372103,
-0.0637131
],
[
0.10391359,
0.15013119,
0.11122309
],
[
-0.0898215,
0.20389683,
-0.22670302
],
[
-0.28165906,
0.14547875,
0.023242
],
[
0.0862706,
0.18308387,
0.0688888
],
[
0.1558213,
0.00435921,
-0.27701408
],
[
-0.1558213,
-0.00435921,
0.27701408
],
[
-0.0862706,
-0.18308387,
-0.0688888
],
[
0.28165906,
-0.14547875,
-0.023242
],
[
0.0898215,
-0.20389683,
0.22670302
],
[
-0.10391359,
-0.15013119,
-0.11122309
],
[
0.1342329,
0.15372103,
0.0637131
],
[
0,
0,
0
]
] |
[
[
0.003424009437399475,
-0.0010997168053296313,
-0.0005506648134457662
],
[
-0.0010997168053296313,
0.002506059961101637,
-0.0008265234979766348
],
[
-0.0005506648134457662,
-0.0008265234979766348,
0.003742818583263152
]
] | false
| null | null | null | null | null | 0.55414
| 0.325739
| null |
CO_1262461109129954309141542
|
12624611091299543091415421467747256547855682694691101909722019937152871750842509747746505403017681454845535737897632231563704686102307493056435816346719435
|
11455278084121137074757895384695138389269944364912115428770929354633902264547996736791384936668814732722974225325639957748688714980372461691048145692074983
|
[
[
8.835683,
2.121888,
-1.085997
],
[
-1.444954,
8.971278,
-1.085996
],
[
1.41369,
2.121888,
8.789207
]
] |
[
[
8.8920815187,
9.812303858796,
5.9266543857639995
],
[
2.894131689594,
1.900254252024,
-0.2762230767260001
],
[
1.545889708728,
1.229698971024,
2.8568037968219997
],
[
4.4022095,
6.607527,
3.3086069999999994
],
[
7.258529291272,
11.985355028976,
3.7604102031779996
],
[
5.910287310405999,
11.314799747976002,
6.893437076725999
],
[
-0.08766251870000007,
3.4027501412039998,
0.6905596142359999
],
[
8.857328001908,
6.381952049544,
5.478455041181999
],
[
5.890290966944,
3.627710719476,
-0.36746687446800014
],
[
4.410430293515,
3.17093819451,
2.6995385365599995
],
[
7.349210411992999,
8.46896158719,
3.1313522397659996
],
[
2.852949373562,
2.5830006603360003,
5.760176056638
],
[
5.869997068926999,
7.92357205905,
6.188675817723999
],
[
2.934421931072999,
5.291481940950001,
0.428538182276
],
[
5.951469626437999,
10.632053339664001,
0.8570379433619997
],
[
1.4552085880069998,
4.7460924128099995,
3.4858617602339996
],
[
4.393988706485,
10.04411580549,
3.9176754634399993
],
[
2.9141280330559995,
9.587343280524,
6.984680874468
],
[
-0.052909001908000186,
6.833101950456,
1.1387589588179998
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ho12PbSm7
|
Ho12PbSm7
|
A12B7C
|
[
"Ho",
"Pb",
"Sm"
] |
[
0.6,
0.05,
0.35
] |
[
62,
62,
62,
62,
62,
62,
62,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
82
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005809252_2_73__id_4568621",
"alexandria_3d__file_alex_go_aad_027__id_agm005809252__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000896890950123619656996
|
10008968909501236196569965741933062200880027373320622075865466773801149932479769889407419022392748319312388754119935454748192780343487367974167418757872209
| 2025-04-16T15:42:57
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -125.765048
|
[
[
-0.00000758,
-0.00164852,
0.00194388
],
[
-0.000008,
0,
0.00205102
],
[
0.00000758,
0.00164852,
-0.00194388
],
[
0.00000758,
-0.00164852,
-0.00194388
],
[
-0.00000758,
0.00164852,
0.00194388
],
[
0.000008,
0,
-0.00205102
],
[
0,
-0.00459361,
0
],
[
0,
0.00459361,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00152671,
0
],
[
0,
-0.00152671,
0
]
] |
[
[
0.00008322852066922384,
-8.113961863648236e-11,
-7.366229070367422e-8
],
[
-8.113961863648236e-11,
0.00010104122597867334,
-6.241509125883259e-12
],
[
-7.366229070367422e-8,
-6.241509125883259e-12,
0.00009815467156266222
]
] | false
| null | null | null | null | null | 0.004594
| 0.002211
| null |
CO_4431396259231736536002166
|
4431396259231736536002166146822575422069614987914806533039489861392426896114103717878353586554815513070395353201225836441733839983357819810282335419291617
|
8087318194849797048267552922696160932862693258052829095675901479557714611009359477547558961839224212051382609848102120827429524763393174179015454158821575
|
[
[
4.37955177,
-0.00000186,
0.01627491
],
[
2.18977268,
6.76753459,
0.00813694
],
[
-0.02443245,
1e-8,
6.26234913
]
] |
[
[
4.361336406679668,
2.36581710392896,
4.817307049689673
],
[
2.183462432341293,
-9.274139314e-7,
1.5926795033403318
],
[
2.183555593320331,
4.4017156360710405,
1.4694539303103262
],
[
4.373332442489904,
2.365817099035011,
1.4775915402392903
],
[
2.1715595575100965,
4.401715640964989,
4.809169439760709
],
[
4.361429567658707,
6.7675336674139315,
4.694081476659669
],
[
2.1653337942903925,
1.9077975939754852,
6.270486407350752
],
[
4.379558205709607,
4.859735146024515,
0.0162745726492475
],
[
0,
0,
0
],
[
-0.012216225,
5e-9,
3.131174565
],
[
2.177560799538614,
2.263871741057056,
3.1393118559412816
],
[
4.367331200461385,
4.503660998942944,
3.147449124058718
]
] |
[
true,
true,
true
] |
Co2Ru4Ta6
|
CoRu2Ta3
|
A3B2C
|
[
"Co",
"Ru",
"Ta"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
73,
73,
73,
73,
73,
73,
27,
27,
44,
44,
44,
44
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005708476_0_0__id_3593286"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000882492077900073337786
|
10008824920779000733377860540735075409835589905937725335908811004253452787176036585188141872059320881569100664449413648558742878295999134583157816213279056
| 2025-04-16T16:33:14
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -109.043065
|
[
[
-0.37217122,
0,
0.67055926
],
[
-0.37217122,
0,
-0.67055926
],
[
0.48796837,
0,
0.40935795
],
[
0.48796837,
0,
-0.40935795
],
[
0.23046581,
0,
0.28660477
],
[
0.23046581,
0,
-0.28660477
],
[
-0.55382926,
0,
0
],
[
-0.55382926,
0,
0
],
[
0.15793998,
-0.6668944,
0.33332785
],
[
0.15793998,
0.6668944,
-0.33332785
],
[
0.15793998,
-0.6668944,
-0.33332785
],
[
0.15793998,
0.6668944,
0.33332785
],
[
-0.06856678,
0,
0.12284869
],
[
-0.06856678,
0,
-0.12284869
],
[
-0.01987344,
-0.01581804,
-0.01593718
],
[
-0.01987344,
0.01581804,
0.01593718
],
[
-0.01987344,
-0.01581804,
0.01593718
],
[
-0.01987344,
0.01581804,
-0.01593718
]
] |
[
[
-0.004123047518132902,
0,
0
],
[
0,
-0.00257065557350567,
0
],
[
0,
0,
0.007078266966807559
]
] | false
| null | null | null | null | null | 0.766917
| 0.450036
| null |
CO_1374240695354715175149016
|
1374240695354715175149016499295034218361780216349029525371057139006576221374721987322027436256367715557207440109807422116957389818358548747283710951821477
|
12689781722551690823251818776888223740213066182677562746669989336425993852034210280810478097674426898758434009220721584721037479787524223957373132024328367
|
[
[
7.48958236,
0,
0
],
[
0,
8.30297907,
0
],
[
-3.74479118,
-4.15148954,
6.5438999
]
] |
[
[
3.5798133934714813,
-2.0757405772653974,
3.6250948454924496
],
[
-0.1649777865285184,
6.227238410244467,
2.9188050545075512
],
[
2.501214296665211,
6.227234260974755,
0.013545022086013003
],
[
-1.2435768833347884,
-2.075744730974755,
6.530354877913987
],
[
-0.346767101549323,
2.075740655567805,
2.562008859187899
],
[
3.3980240784506774,
2.0757488744321946,
3.9818910408121013
],
[
0.0844522311080656,
0,
0
],
[
0.0844522311080656,
4.151489535,
0
],
[
0.9218663668104043,
0.3469625193089618,
4.867565880439743
],
[
4.666657546810405,
3.8045270106910376,
1.676334019560257
],
[
4.666657546810405,
0.3469625217472878,
1.676334019560257
],
[
0.9218663668104043,
3.8045270082527107,
4.867565880439743
],
[
1.8649664485696447,
-2.075744772184337,
6.130766746929257
],
[
5.609757628569645,
6.227234302184336,
0.41313315307074405
],
[
1.9012583807802912,
0.03856903822128774,
2.1851015580615734
],
[
-1.8435328741155328,
4.112920491778711,
4.358798341938428
],
[
-1.8435328741155328,
0.03856895353063974,
4.358798341938428
],
[
1.9012583807802912,
4.112920576469359,
2.1851015580615734
]
] |
[
true,
true,
true
] |
Sc6Si6Tb6
|
ScSiTb
|
ABC
|
[
"Sc",
"Si",
"Tb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
65,
65,
65,
65,
65,
65,
21,
21,
21,
21,
21,
21,
14,
14,
14,
14,
14,
14
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003607730_2_27__id_2755484",
"alexandria_3d__file_alex_go_aac_027__id_agm003607730__trajectory_0__frame_8"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000895572057489339806115
|
10008955720574893398061154418046445993805829042205500822789438385009512718717191932035944586293131630531205475334537239477216432611442158915508063247624925
| 2025-04-16T15:44:22
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -7.606134
|
[
[
0,
0,
0.0028856
],
[
0,
0,
-0.0028856
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0000039603998196102005,
0,
0
],
[
0,
0.0000039603998196102005,
0
],
[
0,
0,
-0.00002048216755504413
]
] | false
| null | null | null | null | null | 0.002886
| 0.000962
| null |
CO_2467781184388869113749644
|
2467781184388869113749644122523774371086128013852257671558517420477026992439642966343266878161419498845582080090082687996493440709656323150757672259121902
|
9611845141298184591143119464667887335096522418068582829313295764133458452443876596425398424724497169776965037444380348280720249791119938969020553025793053
|
[
[
6.87032236,
0,
0
],
[
-3.43516118,
5.9498737,
0
],
[
0,
0,
10.63418074
]
] |
[
[
-3.435161222142824e-8,
3.9665824864995796,
2.204004675666921
],
[
-3.435161222142824e-8,
3.9665824864995796,
8.430176064333079
],
[
3.4351612143516124,
1.983291213500421,
5.31709037
],
[
0,
0,
0
],
[
0,
0,
5.31709037
],
[
3.4351612143516124,
1.983291213500421,
0
]
] |
[
true,
true,
true
] |
AuCs2Rb3
|
AuCs2Rb3
|
A3B2C
|
[
"Au",
"Cs",
"Rb"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
55,
55,
37,
37,
37,
79
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003434778_0_0__id_2264632"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000817736395717950056955
|
1000817736395717950056955456033175841867570869838286580905580590856412105226709563477501494848529627625096371736381984223795587368935398650636218859745520
| 2025-04-16T20:41:36
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -56.945071
|
[
[
0,
0,
-0.00620702
],
[
0,
0,
0.00620702
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00019194
],
[
0,
0,
-0.00019194
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00516668
],
[
0,
0,
0.00516668
]
] |
[
[
-0.0008885233260295494,
0,
0
],
[
0,
-0.0008885233260295494,
0
],
[
0,
0,
-0.0010905278215379136
]
] | false
| null | null | null | null | null | 0.006207
| 0.002313
| null |
CO_1288870257418912689884847
|
12888702574189126898848471028737020363337423691653138417455871642695261032651926123317983054400428423780129658067009859430316492128508610990046886023826784
|
7880013044848305790279328295984815450351011097538933623397047693493931510161759642625110821372359936461613843474166462020922185883344326947107956075454273
|
[
[
4.49507302,
0,
0
],
[
0,
4.49507302,
0
],
[
0,
0,
11.1444984
]
] |
[
[
2.24753651,
0,
2.5490352036985917
],
[
0,
2.24753651,
8.595463196301408
],
[
2.24753651,
2.24753651,
5.5722492
],
[
0,
0,
5.5722492
],
[
2.24753651,
0,
9.66587365630908
],
[
0,
2.24753651,
1.4786247436909201
],
[
2.24753651,
2.24753651,
0
],
[
0,
0,
0
],
[
2.24753651,
0,
7.091714741197464
],
[
0,
2.24753651,
4.052783658802536
]
] |
[
true,
true,
true
] |
InPm2Pt4Sb3
|
InPm2Pt4Sb3
|
A4B3C2D
|
[
"In",
"Pm",
"Pt",
"Sb"
] |
[
0.1,
0.2,
0.4,
0.3
] |
[
61,
61,
49,
51,
51,
51,
78,
78,
78,
78
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004519754_2_14__id_1712253",
"alexandria_3d__file_alex_go_aab_058__id_agm004519754__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000895631945619166280192
|
10008956319456191662801926659308358768918203737894558681673029496548266930668620040847281471876330791365085065539829651540508213224569836953136309715302046
| 2025-04-16T18:45:49
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -18.806478
|
[
[
-0.00000702,
0.00003255,
0.02709794
],
[
0.00002927,
-0.00001187,
0.02709833
],
[
0.00059427,
0.00013306,
10.72728438
],
[
-2.61479237,
2.61488548,
0.56350695
],
[
2.62135213,
2.62125948,
0.56416447
],
[
-2.62148555,
-2.62141118,
0.56469325
],
[
2.61472981,
-2.61471399,
0.56346546
],
[
-0.00042053,
-0.00017352,
-13.03731077
]
] |
[
[
-0.04868577931879407,
-0.0001143264248285803,
2.9718009476524253e-7
],
[
-0.0001143264248285803,
-0.04868525534410295,
0.0000018923631518765452
],
[
2.9718009476524253e-7,
0.0000018923631518765452,
-0.11079647282667426
]
] | false
| null | null | null | null | null | 13.037311
| 4.849962
| null |
CO_8439185217106541298505337
|
8439185217106541298505337091111335011732165298482564754964359638632949881897974043437198401513555441816122523071495080456350061875427454267015277717835089
|
403460551379912294305047898807484129317117958463241067971227924447843194705947267337603758316520717131812200550624105650012462495014624530949714171352589
|
[
[
6.19382747,
-0.00036924,
-0.00024755
],
[
-0.00022793,
6.19378991,
-0.00026374
],
[
-3.09671257,
-3.09668573,
4.46135306
]
] |
[
[
-0.000023985800077774918,
3.0968535884583286,
2.1916485630266465
],
[
3.096895473483646,
-0.00012499030658188643,
2.191663572753295
],
[
-0.000014093759224584625,
-0.00001119624720639649,
-0.14909286365597582
],
[
4.611842313583565,
1.5817025985857727,
0.09049020134248331
],
[
1.5816989124677536,
1.5816388924461657,
0.0904900654956296
],
[
4.611928204719393,
4.611790890392294,
0.09038088622174091
],
[
1.5818247842581803,
4.611772118140072,
0.09043967796037042
],
[
3.0967950316712427,
3.0966845998307284,
2.335018175583872
]
] |
[
true,
true,
true
] |
Au5Li2Zn
|
Au5Li2Zn
|
A5B2C
|
[
"Au",
"Li",
"Zn"
] |
[
0.625,
0.25,
0.125
] |
[
3,
3,
30,
79,
79,
79,
79,
79
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm003471166_2_52__id_2895095",
"alexandria_3d__file_alex_go_aac_032__id_agm003471166__trajectory_0__frame_8"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000825325283188202458277
|
10008253252831882024582771920998444185776228262440942066889370785693586726210242768340237675520214028266250004622791297498494557100448448982582412628460995
| 2025-04-16T18:46:05
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -9.766549
|
[
[
0,
0,
0
],
[
0,
0,
-0.00534766
],
[
0,
0,
0.00534766
],
[
0,
0,
0
]
] |
[
[
-0.005143811888782243,
0,
0
],
[
0,
-0.005143811888782243,
0
],
[
0,
0,
-0.00416372952481919
]
] | false
| null | null | null | null | null | 0.005348
| 0.002674
| null |
CO_1110319495332576340727110
|
11103194953325763407271106945782240113154556978160617271654374898499232156868168882934433327263180806442049112884531122401292813142509691796261033338322662
|
2132156899752241345426865640509271215846625125032142547502850717078892339693695378475931903648733526234720442697584854151851820502082745305837914749415061
|
[
[
3.09719773,
0,
0
],
[
0,
3.09719773,
0
],
[
0,
0,
7.72554618
]
] |
[
[
1.548598865,
1.548598865,
3.86277309
],
[
0,
0,
6.167552896124691
],
[
0,
0,
1.5579932838753097
],
[
1.548598865,
1.548598865,
0
]
] |
[
true,
true,
true
] |
Ga2LiNa
|
Ga2LiNa
|
A2BC
|
[
"Ga",
"Li",
"Na"
] |
[
0.5,
0.25,
0.25
] |
[
11,
31,
31,
3
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm001136250_2_7__id_6516526",
"alexandria_3d__file_alex_go_aae_024__id_agm001136250__trajectory_0__frame_0"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
PO_1000887469232113145763917
|
10008874692321131457639176978824416939805012614506207929400817972564817496280141396327645936697616650821422961234317645490563956161684488713033173053790929
| 2025-04-16T18:52:57
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -44.766305
|
[
[
-0.11468312,
0.08754995,
-1e-8
],
[
-0.03803355,
0.02903509,
0
],
[
0.15670997,
-0.11963356,
1e-8
],
[
-0.19615631,
0.14974719,
-1e-8
],
[
0.30112713,
0.15294846,
0.06229653
],
[
-0.03797293,
-0.11007621,
-0.0511899
],
[
-0.06816511,
-0.33079341,
-0.06229652
],
[
0.09617403,
0.06564506,
0.05118991
],
[
-0.08866933,
-0.01329707,
0.070613
],
[
0.08958677,
-0.01882188,
-0.0383655
],
[
0.04177048,
-0.08145722,
0.03836551
],
[
-0.01054561,
0.08903849,
-0.07061301
],
[
-0.03992293,
-0.02919516,
0.01228687
],
[
0.01763935,
0.04620661,
-0.01228687
],
[
0.05909125,
0.19025439,
0.06193097
],
[
-0.16795009,
-0.10715074,
-0.06193098
]
] |
[
[
-0.0008624312775891431,
0.0005068249963568561,
0.0006533506770791098
],
[
0.0005068249963568561,
-0.0005854470273893039,
0.0008558346265939972
],
[
0.0006533506770791098,
0.0008558346265939972,
0.0009821817766971625
]
] | false
| null | null | null | null | null | 0.343441
| 0.157706
| null |
CO_9189425817227945221919981
|
9189425817227945221919981701767901543563206170198943905713924525898842320565850681590181932294592968262284065212305339211302070918993652797665561480796391
|
10762154176343834544847502497511339804346010077262547143595011854473902287726485948349520598421951730346634327652708189043531930132267706707325952251741563
|
[
[
11.94904594,
-0.43758048,
-0.04330777
],
[
-3.57176235,
11.41112032,
-0.04330884
],
[
-0.15698286,
-0.20563523,
5.36709639
]
] |
[
[
2.9076433681829843,
6.464693672489408,
-0.0433083933116582
],
[
6.74539261543201,
3.5349272758915844,
-0.0433081287383436
],
[
0.9340724209559529,
7.808593894104832,
2.6402396710421123
],
[
7.156947115560161,
3.0580049431568,
2.64024010004528
],
[
9.208313687353195,
3.977459323372265,
-0.044016701276716794
],
[
8.427221604700117,
7.202882799899645,
2.483210409015883
],
[
6.967713858700927,
1.0424612189375586,
-0.0425993710801478
],
[
3.4934866024876943,
0.7401031450376359,
2.7972696260891303
],
[
5.926845093122587,
9.449916918732887,
4.5978801469746555
],
[
5.084497297961997,
9.59062939332825,
0.9654513684857685
],
[
0.30907265243584486,
3.335222575072935,
4.315028216640235
],
[
0.6668432656365011,
2.559755706456746,
0.6825995208871626
],
[
-1.9630897462830974,
8.142069458705247,
3.676894773612441
],
[
-0.15127475464552592,
10.515395662671713,
1.6035842939187506
],
[
4.018595737038657,
3.0430932150506265,
4.590770191737798
],
[
6.3440910517761555,
6.089297900117853,
0.6897097359576727
]
] |
[
true,
true,
true
] |
CeCl14Cs
|
CeCl14Cs
|
A14BC
|
[
"Ce",
"Cl",
"Cs"
] |
[
0.0625,
0.875,
0.0625
] |
[
55,
58,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005802810_2_154__id_5678923",
"alexandria_3d__file_alex_go_aad_053__id_agm005802810__trajectory_0__frame_95"
] | null |
data/MD/2103/MD_8335841394835150762012103.json
| null | null | null |
{"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.