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PO_1001670630242946367541649
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| 2025-07-10T11:30:04
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DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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CO_1704970449139081859114879
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{"alex_mp_file_key": "576390", "alex_mp_id": "alex<agm003607912>", "alex_mp_split": "train", "chemical_system": "B-Cl-Dy", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0020138896363988, "hhi_score": 2771.31833074668, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.450767517089844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "3353714087144947460398574879219705917922463896912095063498633791228914735703048010473009555266648068537999761929271712751625905973504492835372577652063856", "id": "MD_3353714087144947460398574"}
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PO_1001621328851131592459914
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| 2025-07-10T11:31:48
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DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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Co2Sn3
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A3B2
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{"alex_mp_file_key": "67472", "alex_mp_id": "alex<agm003288136>", "alex_mp_split": "train", "chemical_system": "Co-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 4.0147269704939483e-07, "hhi_score": 1873.5316802729235, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 85.46122741699219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "3204069426958419243640056448331826756431930774550577135409533866138614568690105816730123503507384051586124379235154895582757227656360679143405979439624211", "id": "MD_3204069426958419243640056"}
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| 2025-07-10T09:23:27
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DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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Au6CdCe2
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Au6CdCe2
|
A6B2C
|
[
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data/MD/3443/MD_1067379433817135803093443.json
| null | null | null |
{"alex_mp_file_key": "53978", "alex_mp_id": "alex<agm003506358>", "alex_mp_split": "train", "chemical_system": "Au-Cd-Ce", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0121903895319911, "hhi_score": 1395.1941934917918, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 88.50556182861328, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "10673794338171358030934431046990783431686736277669662310636319730507595301670360855441249179028360008592572865272770481013158512207640763345750625103209072", "id": "MD_1067379433817135803093443"}
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PO_1001627127679662128534311
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| 2025-07-10T09:23:29
|
DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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CO_7947297103510011903871448
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DyLa3Sm2Te6
|
DyLa3Sm2Te6
|
A6B3C2D
|
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[
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data/MD/0952/MD_2654526915446912242230952.json
| null | null | null |
{"alex_mp_file_key": "257420", "alex_mp_id": "alex<agm004616060>", "alex_mp_split": "train", "chemical_system": "Dy-La-Sm-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002934488500303, "hhi_score": 3937.465516791573, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.38922119140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "265452691544691224223095288479086172708380176776595841110691972614687984554058547606843959513340463953676198275792049931366665402364906968341596663738190", "id": "MD_2654526915446912242230952"}
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PO_1001607682392554378181140
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| 2025-07-10T09:29:26
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.058622
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CO_9767926841082347566735425
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Cl6Cs2Ge2
|
Cl3CsGe
|
A3BC
|
[
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[
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[
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| 3
|
[
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[
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data/MD/4680/MD_6057898754505985479464680.json
| null | null | null |
{"alex_mp_file_key": "60876", "alex_mp_id": "alex<agm003704751>", "alex_mp_split": "train", "chemical_system": "Cl-Cs-Ge", "dft_bulk_modulus": NaN, "dft_mag_density": -3.0444907382630982e-05, "hhi_score": 3510.6495105464696, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.082027435302734, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "6057898754505985479464680123731131110568210623573911760381379882668616433314308237001677101556518043777862272673799652000102709846270089967346498921993470", "id": "MD_6057898754505985479464680"}
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PO_1001694882104313637482464
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| 2025-07-10T09:07:34
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.039278
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CO_1046475990157349275460906
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Al2Nd3Tl
|
Al2Nd3Tl
|
A3B2C
|
[
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[
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[
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| 3
| 3
|
[
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[
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data/MD/4388/MD_5996641821780640183134388.json
| null | null | null |
{"alex_mp_file_key": "482471", "alex_mp_id": "alex<agm003439128>", "alex_mp_split": "train", "chemical_system": "Al-Nd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 8.371976618159992e-05, "hhi_score": 3941.56273216472, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 57.48583221435547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "5996641821780640183134388841408562962423120811394433487546997006955549240431598963516383996013783726368827935949125349714636600485318499716945242218351923", "id": "MD_5996641821780640183134388"}
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PO_1001665036150455654606450
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| 2025-07-10T09:19:30
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.007918
|
CO_1078850403302420386914047
|
10788504033024203869140478477199472901923346653397738195584359377155727365616219775756395203707901645397988340346995565088735549224921576487282937370243113
|
7580931630966529543071708686259181216747302255123789872476342578015154320442900301929909809952145788130770649800427194158765776294847980661010718060976056
|
[
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0,
0.832611262818667
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[
2.0548775328946673,
5.812979016473859,
0.9708364474542671
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[
0,
0,
11.6408121
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] |
[
[
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[
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1.4577781801938325,
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1.3394443545619068,
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[
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4.473534661911953,
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10.90936665335967
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3.983380343538244
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[
4.9035145502877615,
5.3951671387092786,
9.46087946673469
]
] |
[
true,
true,
true
] |
Hg4Pt2Sr4
|
Hg2PtSr2
|
A2B2C
|
[
"Hg",
"Pt",
"Sr"
] |
[
0.4,
0.2,
0.4
] |
[
38,
38,
38,
38,
80,
80,
80,
80,
78,
78
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003402868"
] | null |
data/MD/5184/MD_1118183475895429195015184.json
| null | null | null |
{"alex_mp_file_key": "214244", "alex_mp_id": "alex<agm003402868>", "alex_mp_split": "train", "chemical_system": "Hg-Pt-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 9.06644892371483e-05, "hhi_score": 4594.457578962649, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.6187744140625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "11181834758954291950151848166662452095155423570411271285231866513356669973419206542002476916516233320934937837463970320334192532146171496326820284180711447", "id": "MD_1118183475895429195015184"}
|
PO_1001615705505356347732474
|
10016157055053563477324743202740727766966536303415762895980939765959210455940689661454451287944428277240601673770850274248467663618380670566311948085712845
| 2025-07-10T09:22:11
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.064496
|
CO_8704184254733802426909089
|
8704184254733802426909089779945359710754478088206631669633241000181485609788110240769216646574773364687049546909955494165773070038774884972507043653877576
|
4987514400952723605000261908191683496110772913901520856266859284564876036627917032106698066712242456166173204347354279919045189104809426759761254974155916
|
[
[
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0,
2.339533294056114e-16
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[
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3.85035681,
2.3576635714708567e-16
],
[
0,
0,
3.85035681
]
] |
[
[
1.9103739099999997,
1.925178405,
1.9251784050000003
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[
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1.925178405,
1.1788317857354283e-16
],
[
0,
0,
1.925178405
],
[
1.91037391,
0,
1.169766647028057e-16
]
] |
[
true,
true,
true
] |
MnRhZn2
|
MnRhZn2
|
A2BC
|
[
"Mn",
"Rh",
"Zn"
] |
[
0.25,
0.25,
0.5
] |
[
25,
30,
30,
45
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003183114"
] | null |
data/MD/6355/MD_1038285389486743908506355.json
| null | null | null |
{"alex_mp_file_key": "176033", "alex_mp_id": "alex<agm003183114>", "alex_mp_split": "train", "chemical_system": "Mn-Rh-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.070351040030924, "hhi_score": 4055.568541351776, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 127.87903594970705, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "10382853894867439085063552210255883782881089314043942826014088362485928826606873787543777856011072436793622268719758878050871407090351382885471450291939405", "id": "MD_1038285389486743908506355"}
|
PO_1001686648523843696387903
|
10016866485238436963879030106894817152126741330679113084237744096144610599469416262763161657037456289721773275671373033808161201840477127328351251547042962
| 2025-07-10T08:48:39
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.018266
|
CO_1217905611045107931384804
|
1217905611045107931384804724607642018256719834753056883647423975408445881288157912388984661360699569731535695137122216379912361088475160195487704808149149
|
5639385845763225743133529398519402531470450693451828280294525106474012780224858917275920383159407381255267586168226795293255645347224944625894811725521722
|
[
[
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[
-4.013688977432766,
0,
-1.555433816489472
],
[
0,
0,
-5.95623978
]
] |
[
[
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-0.8943213234703509,
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[
-0.32307427950190193,
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[
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-6.621783783468831
],
[
-2.4795307176427603,
-1.5752301231721155,
-5.51422263304075
]
] |
[
true,
true,
true
] |
NiSrZn2
|
NiSrZn2
|
A2BC
|
[
"Ni",
"Sr",
"Zn"
] |
[
0.25,
0.25,
0.5
] |
[
38,
30,
30,
28
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003187031"
] | null |
data/MD/9161/MD_1188602649654870912779161.json
| null | null | null |
{"alex_mp_file_key": "427185", "alex_mp_id": "alex<agm003187031>", "alex_mp_split": "train", "chemical_system": "Ni-Sr-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001580883173796, "hhi_score": 2163.0688547021377, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.32722473144531, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "118860264965487091277916145088263393027662122475607286805061879431547683266993024664321569299162864981254645352189502520434356324871559064800327164897865", "id": "MD_1188602649654870912779161"}
|
PO_1001696066159729278951914
|
10016960661597292789519148093673942638047115221428351021632503181083784263122396185947346903762725291079830773039582398376693203851245319071041224846867117
| 2025-07-10T08:52:48
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.069658
|
CO_7096085422835369666722120
|
7096085422835369666722120119378390477696742129200099660868733342751044471387766447515307876482450372277868098787178968453520749950362406916070715185870365
|
11196522569681630935450405745002682475293090151279624457245949180191230499036084390220841573829574641501715200665879949486041938014935351888067894451330894
|
[
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],
[
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0,
-3.2556688896410826
],
[
0,
0,
-6.73437461
]
] |
[
[
0,
0,
0
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[
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-3.2556688896410826
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[
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0,
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[
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[
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[
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0,
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[
0,
0,
-3.367187305
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[
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[
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[
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[
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[
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],
[
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-6.714423080669979
],
[
-5.898449624815321,
-4.136723163751795,
-9.756014636141927
],
[
-4.6908734683593325,
-1.3595446644186688,
-5.1604528283806586
],
[
-2.8760203453879454,
-3.9472981346259357,
-5.1604528283806586
]
] |
[
true,
true,
true
] |
Er3Na4O8V
|
Er3Na4O8V
|
A8B4C3D
|
[
"Er",
"Na",
"O",
"V"
] |
[
0.1875,
0.25,
0.5,
0.0625
] |
[
11,
11,
11,
11,
68,
68,
68,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004713600"
] | null |
data/MD/1437/MD_6367077266513670896201437.json
| null | null | null |
{"alex_mp_file_key": "406119", "alex_mp_id": "alex<agm004713600>", "alex_mp_split": "train", "chemical_system": "Er-Na-O-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0095048025193633, "hhi_score": 2379.645036044078, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 86.76095581054688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6367077266513670896201437808579678595334212473615195260073560152650403144197536082848496845798352684429375091206390251559091228321016617442400195350771148", "id": "MD_6367077266513670896201437"}
|
PO_1001607798380571813267906
|
10016077983805718132679063614765190151517082110021626552557313492794846027590779077400849818471464639917384972162558035420584887302213391638826895226355345
| 2025-07-10T09:00:09
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.001102
|
CO_3042812649147682419411369
|
3042812649147682419411369559623715221831107009562599066405695714516243973272319278548791097305730313635813027331804406352203243139094667760490013089870885
|
2946106357169943496125261132021896029157140293733727672280190083944228997256850086760916129323721871550830790370406230722053064190642137682350211356806558
|
[
[
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],
[
-2.5830323549999994,
4.473943276454289,
3.1633023056447994e-16
],
[
0,
0,
-8.36520416
]
] |
[
[
0,
0,
0
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[
0,
0,
-4.18260208
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[
-2.583032355,
-1.491314425484763,
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],
[
-2.583032355,
1.491314425484763,
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[
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-2.4842951526592194
],
[
-2.583032355,
1.491314425484763,
-5.88090900734078
]
] |
[
true,
true,
true
] |
BaIn2LaMg2
|
BaIn2LaMg2
|
A2B2CD
|
[
"Ba",
"In",
"La",
"Mg"
] |
[
0.16666666666666666,
0.3333333333333333,
0.16666666666666666,
0.3333333333333333
] |
[
56,
57,
12,
12,
49,
49
] | 6
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004746131"
] | null |
data/MD/3005/MD_9611190678015818348053005.json
| null | null | null |
{"alex_mp_file_key": "327025", "alex_mp_id": "alex<agm004746131>", "alex_mp_split": "train", "chemical_system": "Ba-In-La-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": -4.541168910628036e-07, "hhi_score": 2218.365768106379, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 34.16300964355469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "9611190678015818348053005829668794878872941204865727160766589108276275810977556652042167234621581667052363340314929342454032714098761219410207967024858706", "id": "MD_9611190678015818348053005"}
|
PO_1001651855700160694627336
|
1001651855700160694627336048080063231631608850066738886938487208091675547079742458889283922319634725929156190177600163523213681486220274237376989679148617
| 2025-07-10T09:03:45
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.022862
|
CO_8199380017658076786737565
|
8199380017658076786737565903945600182181864010615655587963029765413188121258403272855305086193899247086271242794460891662906107134999613552779814965906377
|
7805445250949489091907191085759017071089081369374356470656848048837790634832590719537298756289954045980095039583946389480004906644044924995082425123059173
|
[
[
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[
-4.972813957438623,
0,
-0.2650063288996138
],
[
0,
0,
-7.04089005
]
] |
[
[
0,
0,
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[
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-2.0298266415519297
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[
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[
0,
0,
0
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[
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[
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[
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[
-4.083907953970287,
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],
[
-1.5233840552590276,
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[
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[
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-3.7854513538996137
],
[
-1.5853098392302625,
-3.484669553622086,
-3.7854513538996137
]
] |
[
true,
true,
true
] |
AgBi2O8Te
|
AgBi2O8Te
|
A8B2CD
|
[
"Ag",
"Bi",
"O",
"Te"
] |
[
0.08333333333333333,
0.16666666666666666,
0.6666666666666666,
0.08333333333333333
] |
[
47,
83,
83,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004900742"
] | null |
data/MD/8286/MD_5772752168301814662088286.json
| null | null | null |
{"alex_mp_file_key": "339713", "alex_mp_id": "alex<agm004900742>", "alex_mp_split": "train", "chemical_system": "Ag-Bi-O-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 4.261630460225077e-05, "hhi_score": 4284.50754404586, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 85.56168365478516, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5772752168301814662088286267294631770462017433483658461616794528384030597578457620603772459983091333313177772046616570963831469130785352137922614876371857", "id": "MD_5772752168301814662088286"}
|
PO_1001679583861649970197007
|
10016795838616499701970079816993307157788372497072026252033208840533484141519273233399947970189392623429275347790881000643354868539371472766156737748517018
| 2025-07-10T09:03:47
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.021226
|
CO_8222048256281969736695083
|
8222048256281969736695083987433280125279179131924492092513098217864606448079254038964775760189126379853334371301242340552492387903434551743332064424301656
|
8810604423917908244148854224293243468689308657842024138916775434163509665768140668070522509809557361643654809433898453500323767949775235077668735405021083
|
[
[
1.4850139376744098,
4.200253701944448,
2.5721195900000002
],
[
1.4850139376744098,
4.200253701944448,
-2.5721195899999993
],
[
-2.970027875348819,
4.200253701944448,
0
]
] |
[
[
0,
0,
0
],
[
0,
6.300380552916671,
-2.220446049250313e-16
],
[
0,
3.1501902764583356,
5.07607244015773e-16
],
[
0,
9.450570829375009,
3.3306690738754696e-16
]
] |
[
true,
true,
true
] |
AgCdLuTm
|
AgCdLuTm
|
ABCD
|
[
"Ag",
"Cd",
"Lu",
"Tm"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
69,
71,
48,
47
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001324681"
] | null |
data/MD/1955/MD_5987816197605062818461955.json
| null | null | null |
{"alex_mp_file_key": "576921", "alex_mp_id": "alex<agm001324681>", "alex_mp_split": "train", "chemical_system": "Ag-Cd-Lu-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -4.591703212314873e-06, "hhi_score": 2416.3255349472347, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.69857406616211, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "5987816197605062818461955822241923403925564206719797320390801526700538037202456468295807216595676709507318259398288346018373397254134897465742661056816638", "id": "MD_5987816197605062818461955"}
|
PO_1001646933212650181754081
|
10016469332126501817540814492285387702710532709402808697102560647381402936983991350765684834993944644163700391772431196608326505304327118627215431721080223
| 2025-07-10T09:03:48
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.055968
|
CO_1195528243275998230606926
|
11955282432759982306069267681243263023628121265352661938741695188109334736030828993307540761299337594345752223793239597094063071586885466033695783962974766
|
954951276797685334481084835265257340666204174085323086207861092402207768520026560065394825062978924052603900394570308810218188090690305413375775791891970
|
[
[
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0,
2.51539808532427e-16
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[
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4.994969288024451,
-2.1601911406789123
],
[
0,
0,
6.85498227
]
] |
[
[
2.05397841,
1.77307778453681,
4.099854363442919
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[
2.05397841,
3.221891503487641,
0.594936765878169
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[
0,
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0
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[
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2.950312777598961
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[
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1.7444783517221272
],
[
-1.5292682876046193e-16,
2.4974846440122254,
-1.0800955703394561
]
] |
[
true,
true,
true
] |
F3K2Tl
|
F3K2Tl
|
A3B2C
|
[
"F",
"K",
"Tl"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
19,
19,
81,
9,
9,
9
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003417549"
] | null |
data/MD/2427/MD_1581251727404117912632427.json
| null | null | null |
{"alex_mp_file_key": "53699", "alex_mp_id": "alex<agm003417549>", "alex_mp_split": "train", "chemical_system": "F-K-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 5821.980847562097, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 31.623470306396484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "1581251727404117912632427748740435155484473237400255679196274089147570026109459870377378847176274485491676190857755318805993021186561223790684983772431294", "id": "MD_1581251727404117912632427"}
|
PO_1001674884539561524411993
|
10016748845395615244119937719825613170737356046244209375136633840151047004626660289094846577841227026718559248773130031093414546157453159969624982365550919
| 2025-07-10T11:07:32
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.041011
|
CO_1316865552535464913053089
|
13168655525354649130530892675360776689226233828176139766703445945326851236748847459056412723307334638505108495974916701458296120772665490642640247045357675
|
1150986442172963485833299647618847946498484225333690407883115847476942427630612387236798073963782028388908692915003267607735344562578013942565882702439707
|
[
[
1.314308546869503,
3.7174259442514512,
2.2764491800000006
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[
1.314308546869503,
3.7174259442514512,
-2.2764491799999997
],
[
-2.6286170937390057,
3.7174259442514512,
0
]
] |
[
[
4.440892098500626e-16,
5.576138916377178,
-6.138404895494881e-17
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[
-1.808128195767151e-16,
2.788069458188589,
2.220446049250313e-16
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[
0,
0,
0
],
[
5.551115123125783e-16,
8.364208374565765,
5.244194878351038e-16
]
] |
[
true,
true,
true
] |
InNiScZn
|
InNiScZn
|
ABCD
|
[
"In",
"Ni",
"Sc",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
21,
30,
49,
28
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001355950"
] | null |
data/MD/8843/MD_5151605231225711936988843.json
| null | null | null |
{"alex_mp_file_key": "573214", "alex_mp_id": "alex<agm001355950>", "alex_mp_split": "train", "chemical_system": "In-Ni-Sc-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.379051720783308e-05, "hhi_score": 2269.491242368965, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 91.1252212524414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "5151605231225711936988843884806606963596069055543524505478636763571849752580176796377837518130735308611488308123964121727763061103253864189541693053159710", "id": "MD_5151605231225711936988843"}
|
PO_1001621678756444002400216
|
10016216787564440024002167272886207716475265509560637756754582921727418559501279003289039026372895120010373307139206412556514806068173565472547448967558978
| 2025-07-10T11:10:41
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1623053870481251722673390
|
1623053870481251722673390850545733882906940820605214865284747187427323866167206610891763022765780666805093827924930018935633247998627169238815537378337555
|
10574488996717668344292911034299823870712186810435790421376784114609563656911460377610189126683312870137331071045746274098205994777945817191379084748149771
|
[
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0,
1.7891260649659807e-16
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[
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9.33359501,
5.715178626767104e-16
],
[
0,
0,
9.33359501
]
] |
[
[
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1.6512748951424234,
6.318072400142423
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[
-4.704064369342829e-16,
7.682320114857577,
3.015522609857577
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[
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3.0155226098575767,
1.6512748951424236
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[
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6.318072400142423,
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[
0,
0,
0
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[
-2.857589313383552e-16,
4.666797505,
4.666797505
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[
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5.849007729445468,
1.1822102244454686
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[
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3.484587280554532,
8.151384785554532
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[
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8.151384785554532,
5.849007729445469
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[
-7.238949836432085e-17,
1.1822102244454682,
3.484587280554532
],
[
1.4609323,
0.6571138361766309,
1.995612215650096
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[
1.4609322999999996,
8.676481173823369,
7.337982794349904
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[
1.4609322999999996,
7.337982794349903,
0.6571138361766314
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[
1.4609322999999999,
4.009683668823369,
6.662409720650096
],
[
1.4609322999999999,
1.995612215650096,
8.676481173823369
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[
1.4609322999999999,
5.32391134117663,
2.6711852893499044
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[
1.4609322999999996,
6.662409720650096,
5.323911341176631
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[
1.4609322999999999,
2.671185289349904,
4.009683668823369
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[
1.4609323,
0,
4.666797505
],
[
1.4609322999999999,
4.666797505,
3.752152345866542e-16
]
] |
[
true,
true,
true
] |
Al2B4Mn4Rh10
|
AlB2Mn2Rh5
|
A5B2C2D
|
[
"Al",
"B",
"Mn",
"Rh"
] |
[
0.1,
0.2,
0.2,
0.5
] |
[
25,
25,
25,
25,
13,
13,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005138486"
] | null |
data/MD/9687/MD_6627231145466253317259687.json
| null | null | null |
{"alex_mp_file_key": "363066", "alex_mp_id": "alex<agm005138486>", "alex_mp_split": "train", "chemical_system": "Al-B-Mn-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0698932667748183, "hhi_score": 6514.377506996291, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 206.69412231445312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "6627231145466253317259687342307182913441940308917541900137650683231251361588643500308529684996488937553445408630682139068844281937250173395557713169413193", "id": "MD_6627231145466253317259687"}
|
PO_1001659086204796104123742
|
10016590862047961041237420393327463738420986829272048143607241593590834416756672879428654151211906136336424633442058385186441547579651754315776311686381779
| 2025-07-10T11:10:42
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.089396
|
CO_1317189899437135311152940
|
13171898994371353111529401804344776711142088037533883399266341929545881045551546215638840632194212683386032114669191074113851402289857044129325443537107478
|
921402135500188719444603013905443732382262537452810071314986934886621053840503657105638277760585992821198592972188727813724025032763903695082255813029667
|
[
[
3.73790336,
0,
2.288805692673068e-16
],
[
-2.288805692673068e-16,
3.73790336,
2.288805692673068e-16
],
[
0,
0,
9.81927621
]
] |
[
[
0,
0,
7.521592481676816
],
[
0,
0,
2.2976837283231846
],
[
1.8689516799999997,
1.86895168,
4.909638105
],
[
1.8689516799999997,
1.86895168,
2.288805692673068e-16
]
] |
[
true,
true,
true
] |
Eu2HoMg
|
Eu2HoMg
|
A2BC
|
[
"Eu",
"Ho",
"Mg"
] |
[
0.5,
0.25,
0.25
] |
[
63,
63,
67,
12
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001152237"
] | null |
data/MD/2459/MD_1247688671300881605542459.json
| null | null | null |
{"alex_mp_file_key": "433744", "alex_mp_id": "alex<agm001152237>", "alex_mp_split": "train", "chemical_system": "Eu-Ho-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.1094219191756286, "hhi_score": 2971.861921928825, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.4819564819336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12476886713008816055424595499400977655241358673935163324813920402566468426725475159722833982822188520940821843616422547030192668153470184977077905840854742", "id": "MD_1247688671300881605542459"}
|
PO_1001645093960278547376114
|
10016450939602785473761144416856471144692210674214989737778583882060709611027712620965082727104468920308503319443207549038505011603491316714630952393558089
| 2025-07-10T11:16:56
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.012769
|
CO_3378797785874022135779593
|
3378797785874022135779593132267949194824810858630704748018052980427946950267722808639667905481499073826291394474536288982171696130587065216410791507213552
|
4842707355094913076148252762643307617787527922844388551202380251996210161044295697010311060860509293276706637446888885997875070530595144622356017941280077
|
[
[
1.192635724282735,
-5.343268623115222,
2.555265883850398
],
[
5.474751094762486,
0,
-2.555265883850398
],
[
-1.192635724282735,
5.343268623115222,
4.587294806149602
]
] |
[
[
1.6668467047613056,
-1.3358171557788057,
3.571280345
],
[
3.807904390001181,
1.3358171557788054,
1.016014461149602
],
[
2.141057685239876,
2.671634311557611,
4.587294806149601
],
[
2.839944396477519,
-3.2877395261171083,
2.385053116375813
],
[
4.904052468509873,
-0.7121237517168773,
-0.07837651160900107
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[
3.2096928964609743,
0.7121237517168776,
3.433956503766196
],
[
-0.004187571923393799,
3.287739526117108,
3.433956503766196
]
] |
[
true,
true,
true
] |
Br4Li2Mn
|
Br4Li2Mn
|
A4B2C
|
[
"Br",
"Li",
"Mn"
] |
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
3,
3,
25,
35,
35,
35,
35
] | 7
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003446348"
] | null |
data/MD/8339/MD_4899165028035883910448339.json
| null | null | null |
{"alex_mp_file_key": "127047", "alex_mp_id": "alex<agm003446348>", "alex_mp_split": "train", "chemical_system": "Br-Li-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0239297190099581, "hhi_score": 6082.193739255068, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 18.6885986328125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-42m", "hash": "4899165028035883910448339911432241609319264603187580934565753108732202413578254172456586228781823575445070525608096805031598945114570137486446121382527520", "id": "MD_4899165028035883910448339"}
|
PO_1001615916407922875835392
|
10016159164079228758353927172397914187772888975605111227198956901992466659268039206417578364569088398072453249948767923959947773550994263118504847886749692
| 2025-07-10T11:20:23
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0.018411
|
CO_5604132016020074234766141
|
560413201602007423476614173560553391119654527480565120154004688186528884050472829406005385160672765456165554365161892875232110318472516857360036114077120
|
13065570637060211872370952943928313442578729258166698418640047134119129302455259226154126851319923267304858777871040487930138801418845664968378515160945476
|
[
[
1.4861393117058657,
4.2034367403805035,
2.5740687950000005
],
[
1.4861393117058657,
4.2034367403805035,
-2.5740687949999996
],
[
-2.972278623411731,
4.2034367403805035,
0
]
] |
[
[
0,
0,
0
],
[
5.520338212563181e-16,
6.305155110570754,
1.6817811132607829e-15
],
[
-2.220446049250313e-16,
3.1525775552853768,
7.936026935606576e-16
],
[
1.1102230246251565e-16,
9.457732665856133,
1.1739574640179383e-15
]
] |
[
true,
true,
true
] |
CeHg2Li
|
CeHg2Li
|
A2BC
|
[
"Ce",
"Hg",
"Li"
] |
[
0.25,
0.5,
0.25
] |
[
3,
58,
80,
80
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_mp-1185334"
] | null |
data/MD/6319/MD_4260229989471918173746319.json
| null | null | null |
{"alex_mp_file_key": "83100", "alex_mp_id": "mp-1185334", "alex_mp_split": "train", "chemical_system": "Ce-Hg-Li", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0088191271138915, "hhi_score": 3113.9266412153866, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.353546142578125, "mp_task_id": "mp-1951439", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "4260229989471918173746319717517093852906869948829574101338020859200571275508752045734899145666925808028406739388046719300896499149471603409981479331837918", "id": "MD_4260229989471918173746319"}
|
PO_1001603707324288340559854
|
10016037073242883405598549721821465723830675796672230877619369033297171463320261186985891922964404730523788550056985005268701477818815377962338368968540089
| 2025-07-10T11:23:07
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.099561
|
CO_7976347769248014304893382
|
7976347769248014304893382227950785877292794256418451871993170024018519913622259953932939736130134244794011139741353635152616588140542094390699370578173565
|
11090862341425595830494646943019167404736116318620542916143406592097659972661466231317692429556105798127271337474490216765987668184610541400452741324921934
|
[
[
0.23356090026013804,
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0.8147748348257171
],
[
2.8423337584581807,
0,
-0.8147748348257171
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[
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2.832721394761702,
4.550338845174283
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] |
[
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[
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2.68255684
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[
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0.7081803486904256,
1.8677820051742828
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[
true,
true,
true
] |
H2AsCr2
|
AsCr2H2
|
A2B2C
|
[
"As",
"Cr",
"H"
] |
[
0.2,
0.4,
0.4
] |
[
24,
24,
33,
1,
1
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002924880"
] | null |
data/MD/3237/MD_5946773087256442204863237.json
| null | null | null |
{"alex_mp_file_key": "598220", "alex_mp_id": "alex<agm002924880>", "alex_mp_split": "train", "chemical_system": "As-Cr-H", "dft_bulk_modulus": NaN, "dft_mag_density": -6.227917463714751e-05, "hhi_score": 4058.124191649834, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 169.07366943359375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "5946773087256442204863237068144857352046746538813981703071418869335140168084702565598810641739453917364774559338655778435760935664217044554149663459932662", "id": "MD_5946773087256442204863237"}
|
PO_1001606753393384968893994
|
10016067533933849688939942535624157709268260016474803835168989630019740883271020594213607926731251790983339434692456476446609126783305774445915883062188211
| 2025-07-10T11:23:07
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.019874
|
CO_2332633174131185751573368
|
2332633174131185751573368737699996874980442768799178642775320413447228928048993879492873390758948810295696242286238040758535750104198700800195759669849211
|
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|
[
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[
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5.075744267405382,
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[
-3.58909319105109,
5.075744267405382,
0
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[
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0
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[
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[
0.9189938437182393,
6.313962843584358,
1.5917440291630036
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[
true,
true,
true
] |
EuF6Tm
|
EuF6Tm
|
A6BC
|
[
"Eu",
"F",
"Tm"
] |
[
0.125,
0.75,
0.125
] |
[
63,
69,
9,
9,
9,
9,
9,
9
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002210050"
] | null |
data/MD/9544/MD_9459562141199550312899544.json
| null | null | null |
{"alex_mp_file_key": "439106", "alex_mp_id": "alex<agm002210050>", "alex_mp_split": "train", "chemical_system": "Eu-F-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0353207574849774, "hhi_score": 2680.617522570075, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 64.86853790283203, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "9459562141199550312899544479695686639931535027946830358372664804520355389150610005082584114269642527691897851984654200541439075791688400313141031314140540", "id": "MD_9459562141199550312899544"}
|
PO_1001659845767856917993052
|
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| 2025-07-10T11:26:25
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.002301
|
CO_1167228221213792654325038
|
11672282212137926543250389402895817306264491393214239631447884855292715655895455450429353961576958465641756245473535513795807322419768242027465183233822018
|
13258407605485217425734223905175983356566480464456581282435965520047760782981573096875463964595970385559333668763204415611030846552899270781828074953397163
|
[
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[
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4.8971063,
2.998612777689669e-16
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[
0,
0,
4.8971063
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[
[
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[
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0,
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[
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2.44855315,
2.4485531500000004
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
CAlHoY2
|
AlCHoY2
|
A2BCD
|
[
"Al",
"C",
"Ho",
"Y"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
39,
39,
67,
13,
6
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005011906"
] | null |
data/MD/7626/MD_1338454161380570097547626.json
| null | null | null |
{"alex_mp_file_key": "312189", "alex_mp_id": "alex<agm005011906>", "alex_mp_split": "train", "chemical_system": "Al-C-Ho-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 2.0391224501757426e-07, "hhi_score": 2636.863938519978, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 74.99952697753906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "1338454161380570097547626068077465415553062042148645521845448440688147095665272617797622913015821878371357617237980559190802863716984637592459622930749307", "id": "MD_1338454161380570097547626"}
|
PO_1001622325146628826224857
|
10016223251466288262248578894837583581996595297115298063592458990487273890368795897991962561407647911228030366758006032544847939181859355095083125566444108
| 2025-07-10T11:26:25
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.093817
|
CO_7494375297648095132957068
|
7494375297648095132957068483920392982811104837700180824570824250244940322553954947427696863284111178343171975114354811536636079528755620670652000832203487
|
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|
[
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4.7934178308853355,
3.3891868401996263e-16
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[
0,
0,
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[
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0,
0,
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[
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0.7075306653632321,
-1.0119725243960012
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
H6Ba2RbRu
|
Ba2H6RbRu
|
A6B2CD
|
[
"Ba",
"H",
"Rb",
"Ru"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
37,
56,
56,
1,
1,
1,
1,
1,
1,
44
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004964766"
] | null |
data/MD/1506/MD_9247387597475396655001506.json
| null | null | null |
{"alex_mp_file_key": "555797", "alex_mp_id": "alex<agm004964766>", "alex_mp_split": "train", "chemical_system": "Ba-H-Rb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": -1.5078372098781103e-06, "hhi_score": 4234.834617614623, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.917606353759766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "9247387597475396655001506718862009583354452750967404830213416146619838039022230094293489514758328712185298157439668145290384185684294263882362841670823548", "id": "MD_9247387597475396655001506"}
|
PO_1001688397014514471883086
|
10016883970145144718830860234057783894568436977270535709889938436531402606859075663991693500692840190194219071494146113995181906546045478317867992868004435
| 2025-07-10T11:30:00
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.090776
|
CO_5251679985350141014797744
|
5251679985350141014797744563865266780772875025981807074852127179745901294389086140575620764225196643576527712634309490128438809759894104402002434698205784
|
7638652083385382955318884976728617765363822706186263513282905980357866113104949200507594590264742048357440549744182996026057961209654932159682422187593951
|
[
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[
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0,
-1.275293404328322
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[
0,
0,
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[
[
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[
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[
-3.9748776040888565,
-2.416993861193949,
-3.191028510424484
]
] |
[
true,
true,
true
] |
CsKLiP
|
CsKLiP
|
ABCD
|
[
"Cs",
"K",
"Li",
"P"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
55,
19,
3,
15
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005192621"
] | null |
data/MD/1616/MD_3698132506470700778831616.json
| null | null | null |
{"alex_mp_file_key": "478019", "alex_mp_id": "alex<agm005192621>", "alex_mp_split": "train", "chemical_system": "Cs-K-Li-P", "dft_bulk_modulus": NaN, "dft_mag_density": -2.126496280841796e-06, "hhi_score": 6031.191980537358, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.217153549194336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "3698132506470700778831616579113721138078575792891449575003041740747878168049420938426639097101675257444294167321225921502105784254727828888800374281724607", "id": "MD_3698132506470700778831616"}
|
PO_1001641619118962244030528
|
10016416191189622440305280360993832594474562435411698794422414272486293917302988356658376451932024399994999597071004685729578975565917637326140664227649176
| 2025-07-10T10:51:52
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.090493
|
CO_3608387604628808596593160
|
360838760462880859659316034356885772807568435344226264765876376843638855831796869387374030992353592343876932086981824031449209804687274719123196780823325
|
10834331126234219761849080244569915133201200307115675275077229592113854767556325176060607064628690038484708551483640425901741571616489612894146615653166857
|
[
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4.024089636713981,
2.8452332180722357e-16
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[
0,
0,
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[
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0
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[
0,
0,
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[
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[
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[
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[
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[
-2.323309235,
-1.3413632122379937,
-6.439794397539822
]
] |
[
true,
true,
true
] |
Ba3In2Pd4Zn2
|
Ba3In2Pd4Zn2
|
A4B3C2D2
|
[
"Ba",
"In",
"Pd",
"Zn"
] |
[
0.2727272727272727,
0.18181818181818182,
0.36363636363636365,
0.18181818181818182
] |
[
56,
56,
56,
30,
30,
49,
49,
46,
46,
46,
46
] | 11
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004488507"
] | null |
data/MD/8630/MD_6521492213107523977058630.json
| null | null | null |
{"alex_mp_file_key": "229401", "alex_mp_id": "alex<agm004488507>", "alex_mp_split": "train", "chemical_system": "Ba-In-Pd-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.028029472615265e-05, "hhi_score": 4223.987263326141, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.30595397949219, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "6521492213107523977058630030765009556576156804757655606510324260041804674642283457066522660548006287629147611837992229365931394341073928442997204651698426", "id": "MD_6521492213107523977058630"}
|
PO_1001637289716074770658260
|
10016372897160747706582605536949205320213601386716602707974267500792547885169922419033849138467732027236207943754595187076740523634678476254494869957970578
| 2025-07-10T10:51:54
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.017248
|
CO_1827947522042057136816124
|
1827947522042057136816124744682035164547829300185401809980931975227097652706719252354574643637930237057672070402749881488574611774996939600581062800090088
|
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|
[
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[
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5.6080704,
3.4339527323765085e-16
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[
0,
0,
7.7892268
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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5.754162626083204
],
[
0.551240800821916,
2.99369789769984,
1.8910495795250377
]
] |
[
true,
true,
true
] |
F12Li2Na4V2
|
F6LiNa2V
|
A6B2CD
|
[
"F",
"Li",
"Na",
"V"
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[
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data/MD/4156/MD_1313621638356944056354156.json
| null | null | null |
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PO_1001666419246849808336861
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| 2025-07-10T10:54:57
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DS_uluw9723f2n4_0
| 1
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VASP
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PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.096726
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CO_9344997449634960787741986
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Hg6Pr6Sm2
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Hg3Pr3Sm
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A3B3C
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[
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|
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[
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data/MD/5510/MD_4210652191635719742705510.json
| null | null | null |
{"alex_mp_file_key": "230169", "alex_mp_id": "alex<agm003546058>", "alex_mp_split": "train", "chemical_system": "Hg-Pr-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -2.240561561363742e-05, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.564266204833984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "4210652191635719742705510908184123943263725474647135199316332661578353465800659613131559032748444584663795533743292993451919581991787037575426478101764036", "id": "MD_4210652191635719742705510"}
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PO_1001611547549551055634867
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| 2025-07-10T10:58:07
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DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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CO_6410108704874779284528047
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DyEr3Nd2Tm6
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DyEr3Nd2Tm6
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A6B3C2D
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| 3
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[
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[
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data/MD/8792/MD_4313874920050496458338792.json
| null | null | null |
{"alex_mp_file_key": "296692", "alex_mp_id": "alex<agm004657551>", "alex_mp_split": "train", "chemical_system": "Dy-Er-Nd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001573028198484, "hhi_score": 3100.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.25190734863281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4313874920050496458338792841022386991483216093228271757217538412122786073703825179183452726136185927478320468214467075299930859416984640777358632318441801", "id": "MD_4313874920050496458338792"}
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PO_1001625715022567787715232
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| 2025-07-10T11:01:25
|
DS_uluw9723f2n4_0
| 1
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VASP
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PBE
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CO_9724295064051219883262441
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CoDyLiSc
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ABCD
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[
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|
[
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1
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[
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data/MD/1734/MD_1749211927544655124861734.json
| null | null | null |
{"alex_mp_file_key": "472219", "alex_mp_id": "alex<agm001378957>", "alex_mp_split": "train", "chemical_system": "Co-Dy-Li-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -7.177120992695226e-07, "hhi_score": 3271.9536106573137, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 68.98539733886719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "1749211927544655124861734798974513381969039574375933586166662043886470930962904308244999786341495711405795395083212301821771382235069202100435099396852026", "id": "MD_1749211927544655124861734"}
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PO_1001672948989949269404795
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| 2025-07-10T11:01:25
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
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CO_1088020463602405351224474
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Ho2Tb6Y4
|
HoTb3Y2
|
A3B2C
|
[
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| 3
| 3
|
[
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[
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data/MD/6161/MD_6186252802969624493126161.json
| null | null | null |
{"alex_mp_file_key": "221344", "alex_mp_id": "alex<agm003408076>", "alex_mp_split": "train", "chemical_system": "Ho-Tb-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -7.54598146748992e-06, "hhi_score": 2991.5144726461003, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.872371673583984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "6186252802969624493126161138160964124375363571474769584413102707242767600700190144606619253039898345366192813314366439044170892568621356376216553504702344", "id": "MD_6186252802969624493126161"}
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PO_1001621045662399744406602
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| 2025-07-10T10:01:45
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.003927
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CO_1920357867883219036194843
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[
true,
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true
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Cd2FeNa3O6
|
Cd2FeNa3O6
|
A6B3C2D
|
[
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[
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| 4
| 3
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[
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1
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[
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data/MD/1652/MD_6179697649049128407151652.json
| null | null | null |
{"alex_mp_file_key": "558969", "alex_mp_id": "alex<agm004624085>", "alex_mp_split": "train", "chemical_system": "Cd-Fe-Na-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0198149129670272, "hhi_score": 1016.3851215396462, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 78.31324005126953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "617969764904912840715165213342466223446929072916136785369588360744246392936788746269933468074994155638291822575807300312255916422334551859514943622837418", "id": "MD_6179697649049128407151652"}
|
PO_1001698566040982154088224
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| 2025-07-10T10:05:39
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | 0
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unknown
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CO_9465629726996051670647403
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[
true,
true,
true
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GaGe3Ni4
|
GaGe3Ni4
|
A4B3C
|
[
"Ga",
"Ge",
"Ni"
] |
[
0.125,
0.375,
0.5
] |
[
31,
28,
28,
28,
28,
32,
32,
32
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_mp-1224859"
] | null |
data/MD/9095/MD_9263842968356360740219095.json
| null | null | null |
{"alex_mp_file_key": "130173", "alex_mp_id": "mp-1224859", "alex_mp_split": "train", "chemical_system": "Ga-Ge-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 2.398182057701831e-06, "hhi_score": 1720.2403216130574, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 150.87986755371094, "mp_task_id": "mp-2304222", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3", "hash": "9263842968356360740219095077122032712491728638303003085471622363988705380164665730894652955206304257962712093318900556283051618442347469942122631045872826", "id": "MD_9263842968356360740219095"}
|
PO_1001617429701669718855307
|
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| 2025-07-10T10:16:54
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1072739709912884993621533
|
10727397099128849936215330059179837387836133197423149404091128830944974533008006622051994627582697726035819212377427903624646000461189988224495612220911439
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[
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0,
6.27391127
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[
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5.501520830900733
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[
2.3510015045854065,
0.798724474072056,
3.9093460740992674
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] |
[
true,
true,
true
] |
Rh4Sb4Se4
|
RhSbSe
|
ABC
|
[
"Rh",
"Sb",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
51,
51,
51,
51,
45,
45,
45,
45,
34,
34,
34,
34
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002315732"
] | null |
data/MD/1043/MD_5629657955380737511421043.json
| null | null | null |
{"alex_mp_file_key": "38741", "alex_mp_id": "alex<agm002315732>", "alex_mp_split": "train", "chemical_system": "Rh-Sb-Se", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4568.957482161413, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 87.318603515625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pca2_1", "hash": "5629657955380737511421043352210455248221437579117915735621920370719039179212514023160735187863355293566783276940316392518957343314963535551337982821993732", "id": "MD_5629657955380737511421043"}
|
PO_1001660839177214345794658
|
10016608391772143457946580824208790741081396622693934470416920037279299711370173846899970901080755853828159329857052360002349803590232413514067764914746750
| 2025-07-10T10:16:54
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.008621
|
CO_1058492551541870638629695
|
10584925515418706386296950773818916672390068569062056887776549627753660772477539756517057922039428987104778938657692767043435960615874785330768420948562829
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[
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-1.2250564439887695
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[
true,
true,
true
] |
Er2Li3PrSe6
|
Er2Li3PrSe6
|
A6B3C2D
|
[
"Er",
"Li",
"Pr",
"Se"
] |
[
0.16666666666666666,
0.25,
0.08333333333333333,
0.5
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[
3,
3,
3,
59,
68,
68,
34,
34,
34,
34,
34,
34
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004636981"
] | null |
data/MD/3040/MD_5599496780384832391613040.json
| null | null | null |
{"alex_mp_file_key": "316527", "alex_mp_id": "alex<agm004636981>", "alex_mp_split": "train", "chemical_system": "Er-Li-Pr-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 1.3168389872711894e-05, "hhi_score": 2537.5238818746616, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.92411422729492, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5599496780384832391613040896855780004385258471978011525213781558695304071644618519206032308693725199071588903365702971769306679546205049724383936005039936", "id": "MD_5599496780384832391613040"}
|
PO_1001621314097719755511892
|
10016213140977197555118922574411175321448679962387079767611637658425164499112752253768151796678690085433033391247542464606217866862718512233774992969445424
| 2025-07-10T10:16:55
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.07787
|
CO_4396728247110583779856642
|
4396728247110583779856642852754867345357011588249038537230779666441276254818050026461765000139021661703008801491939217692471585388483466732532690899013997
|
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[
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[
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[
1.5599146355075455,
3.0743647423280143,
4.625036902500001
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] |
[
true,
true,
true
] |
F6K2Ni2
|
F3KNi
|
A3BC
|
[
"F",
"K",
"Ni"
] |
[
0.6,
0.2,
0.2
] |
[
19,
19,
28,
28,
9,
9,
9,
9,
9,
9
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003063047"
] | null |
data/MD/5769/MD_4089145273444864997215769.json
| null | null | null |
{"alex_mp_file_key": "52311", "alex_mp_id": "alex<agm003063047>", "alex_mp_split": "train", "chemical_system": "F-K-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0282159356349996, "hhi_score": 2939.78783849303, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.53471374511719, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "4089145273444864997215769998206464328711094781428436238633195052287707273841166534917303876867406790422327098369196294283618471904847834545103466077445993", "id": "MD_4089145273444864997215769"}
|
PO_1001679531021103997974754
|
10016795310211039979747546396931051338587616844433509976167062042429751600139003557384244999108209310657655964118333787153162969742609813700848275728031706
| 2025-07-10T10:20:35
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.075225
|
CO_2839325008677554606168321
|
2839325008677554606168321947851722662262773234200186858432933694620244962524202604470652216235466970152806795255055623708671644342697251262290932937644684
|
4444036405051749896436059960349638139332103299630440377972622250510373557010104048100915901316928458778355737186350992876793021602415108638540531592523919
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[
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[
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[
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] |
[
true,
true,
true
] |
Cr2PdS6Tl3
|
Cr2PdS6Tl3
|
A6B3C2D
|
[
"Cr",
"Pd",
"S",
"Tl"
] |
[
0.16666666666666666,
0.08333333333333333,
0.5,
0.25
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[
81,
81,
81,
24,
24,
46,
16,
16,
16,
16,
16,
16
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004642209"
] | null |
data/MD/0260/MD_1214360015814658288790260.json
| null | null | null |
{"alex_mp_file_key": "471903", "alex_mp_id": "alex<agm004642209>", "alex_mp_split": "train", "chemical_system": "Cr-Pd-S-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0220478926570238, "hhi_score": 5369.9306985043895, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.86265182495117, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1214360015814658288790260586892108539590644093628207463495295871615844421990990779161198314672834391657083210890393103435033061932133069317990079729832918", "id": "MD_1214360015814658288790260"}
|
PO_1001671782186707913798747
|
10016717821867079137987474220641076610284067587342023656435630283128448469233578920797937867197413842915422257674745109829907026082981298154642468608100834
| 2025-07-10T10:20:38
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.088354
|
CO_5992589400037842378638845
|
5992589400037842378638845999696944965575321833818293125281608357536751166423508452184143302922872941517034904008189806101843178775552877925133637525246389
|
11373971707762128871125083667612124429235263504172455131549103149882957614865323343941732019616471240828474435996481842222326006016575104956232411051753609
|
[
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[
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4.0883718943935365,
0
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[
[
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[
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[
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3.066278920795152,
7.7795686670434335e-16
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
AuHg2Y
|
AuHg2Y
|
A2BC
|
[
"Au",
"Hg",
"Y"
] |
[
0.25,
0.5,
0.25
] |
[
39,
80,
80,
79
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002192569"
] | null |
data/MD/2073/MD_1015652781846619014872073.json
| null | null | null |
{"alex_mp_file_key": "311192", "alex_mp_id": "alex<agm002192569>", "alex_mp_split": "train", "chemical_system": "Au-Hg-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 7.693919381975358e-07, "hhi_score": 2433.263798755361, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.56973266601562, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "101565278184661901487207329978073253369084304222619534802260579419119493736577716118576361489183047482063293649146167343382199186231276115419428018021937", "id": "MD_1015652781846619014872073"}
|
PO_1001623753122660008860466
|
10016237531226600088604661091571767153829487292173520179423191641581249364069241166936665361867974369227960898217611768867829390405592525342510098715493692
| 2025-07-10T10:20:38
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.020531
|
CO_1237044927692782402008409
|
12370449276927824020084091984708855260090511318977749381949688595714389846516641111034209768113034040030475078537920498564892345824432439474576526970895138
|
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|
[
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[
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[
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[
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]
] |
[
true,
true,
true
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MnSb2Te6Tl3
|
MnSb2Te6Tl3
|
A6B3C2D
|
[
"Mn",
"Sb",
"Te",
"Tl"
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[
0.08333333333333333,
0.16666666666666666,
0.5,
0.25
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[
25,
81,
81,
81,
51,
51,
52,
52,
52,
52,
52,
52
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004645638"
] | null |
data/MD/3297/MD_1780410878003350981003297.json
| null | null | null |
{"alex_mp_file_key": "380090", "alex_mp_id": "alex<agm004645638>", "alex_mp_split": "train", "chemical_system": "Mn-Sb-Te-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0101208287054909, "hhi_score": 5165.591336976406, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 32.12062454223633, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "1780410878003350981003297141056945967970753270946408412526623732976157967003406907798172868688984759374964194162433175315977069844877160033712924267723887", "id": "MD_1780410878003350981003297"}
|
PO_1001671666544770049542899
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| 2025-07-10T09:44:16
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.090936
|
CO_6743874816480903900319582
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6743874816480903900319582833884828400730891699853147139600176285665786910532762632947201268073746034167830989515810941525000811280895408839381899133008357
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[
true,
true,
true
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ErGe2I8K
|
ErGe2I8K
|
A8B2CD
|
[
"Er",
"Ge",
"I",
"K"
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[
0.08333333333333333,
0.16666666666666666,
0.6666666666666666,
0.08333333333333333
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[
19,
68,
32,
32,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004898627"
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data/MD/4021/MD_1180309837823610544364021.json
| null | null | null |
{"alex_mp_file_key": "517425", "alex_mp_id": "alex<agm004898627>", "alex_mp_split": "train", "chemical_system": "Er-Ge-I-K", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4352.397074824197, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 4.005204200744629, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-1", "hash": "11803098378236105443640213172909777410789293194722856783241936173107609842627223422874272214521872113636369859607114133758502443508143980264047625163373300", "id": "MD_1180309837823610544364021"}
|
PO_1001612418422295179318712
|
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| 2025-07-10T09:47:55
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.039585
|
CO_5885244044180915294729600
|
5885244044180915294729600449759886612562827495931787788398170477816666909116817804891480736467964432616980299564538136008584800776744980915333617492868085
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[
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15.475991703259583
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[
0,
0,
0
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[
true,
true,
true
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Cd4Dy5Pb
|
Cd4Dy5Pb
|
A5B4C
|
[
"Cd",
"Dy",
"Pb"
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[
0.4,
0.5,
0.1
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[
66,
66,
66,
66,
66,
48,
48,
48,
48,
82
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003641813"
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data/MD/0953/MD_3328508509565497993880953.json
| null | null | null |
{"alex_mp_file_key": "250102", "alex_mp_id": "alex<agm003641813>", "alex_mp_split": "train", "chemical_system": "Cd-Dy-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.6973462658345695e-06, "hhi_score": 2365.849794193872, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.31698226928711, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "3328508509565497993880953655647889450149360872274923211642360741666624424678127736978352845143930711457075910062232543607727419861448132924903352678811338", "id": "MD_3328508509565497993880953"}
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PO_1001666393665142753817568
|
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| 2025-07-10T09:52:13
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1143220556233627562878110
|
11432205562336275628781104489076929540975411298299510871865054153650774460108707402121905336783867158852709857683451138275169821343847781066877170527993357
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[
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2.0435905535009797,
0,
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[
true,
true,
true
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As2Nd6P3S
|
As2Nd6P3S
|
A6B3C2D
|
[
"As",
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"P",
"S"
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[
0.16666666666666666,
0.5,
0.25,
0.08333333333333333
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[
60,
60,
60,
60,
60,
60,
33,
33,
15,
15,
15,
16
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004610221"
] | null |
data/MD/6181/MD_9334568572943894450426181.json
| null | null | null |
{"alex_mp_file_key": "306891", "alex_mp_id": "alex<agm004610221>", "alex_mp_split": "train", "chemical_system": "As-Nd-P-S", "dft_bulk_modulus": NaN, "dft_mag_density": 6.478543273327379e-06, "hhi_score": 3322.195094027861, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 80.48049926757812, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "9334568572943894450426181009747646631565883952380530050340640938894557990226190611667347744254517548233814644758107997686880822882434944902918870766219394", "id": "MD_9334568572943894450426181"}
|
PO_1001622388109820407011782
|
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| 2025-07-10T09:52:15
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_9208092916813723522508824
|
9208092916813723522508824511259340611745128629538002529561059669240699712441953034070544114153202332779002968336218179347345017615731888460106932227564569
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[
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[
true,
true,
true
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KLaSe2
|
KLaSe2
|
A2BC
|
[
"K",
"La",
"Se"
] |
[
0.25,
0.25,
0.5
] |
[
19,
57,
34,
34
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002155840"
] | null |
data/MD/2942/MD_9349241502107366067022942.json
| null | null | null |
{"alex_mp_file_key": "523177", "alex_mp_id": "alex<agm002155840>", "alex_mp_split": "train", "chemical_system": "K-La-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 5.326583516894212e-06, "hhi_score": 3013.072629543304, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 35.18096923828125, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "934924150210736606702294260192750816478847945340623405734188831536310869740247824506635296517184046713935102642115507423389550442829614959495002335475038", "id": "MD_9349241502107366067022942"}
|
PO_1001632094781771386657416
|
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| 2025-07-10T09:54:17
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.077674
|
CO_3289876089137822520958181
|
3289876089137822520958181242540987507778850281567712585114400880596674494337291872028649385403348815629798981715479858854365684407390582349780090959798470
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[
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[
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1.4693634852199224,
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] |
[
true,
true,
true
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Ba4Cr2In2Te10
|
Ba2CrInTe5
|
A5B2CD
|
[
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"Cr",
"In",
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[
0.2222222222222222,
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[
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24,
49,
49,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005160758"
] | null |
data/MD/7659/MD_1239795896358125470957659.json
| null | null | null |
{"alex_mp_file_key": "363781", "alex_mp_id": "alex<agm005160758>", "alex_mp_split": "train", "chemical_system": "Ba-Cr-In-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0094237066710391, "hhi_score": 3891.47600563648, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.37238883972168, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "12397958963581254709576598828223895908380628514250443418163729750207517278302587395352942589748084337013984065803131629357929454579983548054108413263081371", "id": "MD_1239795896358125470957659"}
|
PO_1001635307219062291145019
|
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| 2025-07-10T09:54:18
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.021316
|
CO_8921097630358448762504553
|
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[
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5.222005840939457,
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[
true,
true,
true
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Cd2Cs2In2P4
|
CdCsInP2
|
A2BCD
|
[
"Cd",
"Cs",
"In",
"P"
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[
0.2,
0.2,
0.2,
0.4
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[
55,
55,
48,
48,
49,
49,
15,
15,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005007070"
] | null |
data/MD/0714/MD_6267709052725364052890714.json
| null | null | null |
{"alex_mp_file_key": "604353", "alex_mp_id": "alex<agm005007070>", "alex_mp_split": "train", "chemical_system": "Cd-Cs-In-P", "dft_bulk_modulus": NaN, "dft_mag_density": 8.66717995832027e-06, "hhi_score": 3528.071485698331, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.27862930297852, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "6267709052725364052890714683483730038972856364063019216043574323846589691418806748898790549605673684432279830850025227474594981248331476516682061555523235", "id": "MD_6267709052725364052890714"}
|
PO_1001631680686237426170414
|
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| 2025-07-10T10:26:22
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1088704620122040892136232
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10887046201220408921362323478698202716432404350512731123892170177158639489204052246846166188335019709338354034501881670955039140900789325057724009126742497
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[
true,
true,
true
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Fe4LuZr
|
Fe4LuZr
|
A4BC
|
[
"Fe",
"Lu",
"Zr"
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[
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
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[
71,
40,
26,
26,
26,
26
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001175241"
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data/MD/7748/MD_4888414593860913049407748.json
| null | null | null |
{"alex_mp_file_key": "535408", "alex_mp_id": "alex<agm001175241>", "alex_mp_split": "train", "chemical_system": "Fe-Lu-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0732810661955167, "hhi_score": 2231.1617722454966, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 144.74562072753906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "488841459386091304940774821155972008878239932884312690918549781490074307268962118551533335422510051176780277502448789278749306330758732935335442426730938", "id": "MD_4888414593860913049407748"}
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PO_1001623952105191609667307
|
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| 2025-07-10T10:30:16
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.007808
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CO_6809271812936298396947998
|
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[
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true,
true
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ErNd3Pr2Se6
|
ErNd3Pr2Se6
|
A6B3C2D
|
[
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[
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0.25,
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[
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59,
60,
60,
60,
68,
34,
34,
34,
34,
34,
34
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004607914"
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data/MD/2275/MD_5867797461915884366872275.json
| null | null | null |
{"alex_mp_file_key": "230235", "alex_mp_id": "alex<agm004607914>", "alex_mp_split": "train", "chemical_system": "Er-Nd-Pr-Se", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0004335490896006, "hhi_score": 2680.6073695135506, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 54.45896911621094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5867797461915884366872275457494627620758184455547939295810292603751910960508963509287038963556885774951449595118466882296353378259477766636783122108845277", "id": "MD_5867797461915884366872275"}
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PO_1001667378488121857325949
|
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| 2025-07-10T10:38:10
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.037136
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CO_9124074382493419228508608
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0,
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0
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[
true,
true,
true
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SnTl7
|
SnTl7
|
A7B
|
[
"Sn",
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[
0.125,
0.875
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[
81,
81,
81,
81,
81,
81,
81,
50
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003299696"
] | null |
data/MD/0557/MD_7647026528732689117590557.json
| null | null | null |
{"alex_mp_file_key": "90714", "alex_mp_id": "alex<agm003299696>", "alex_mp_split": "train", "chemical_system": "Sn-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003172692968184, "hhi_score": 6124.57622923453, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.219497680664062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "7647026528732689117590557003898751478772861311681533875709597234657856455363326888099222234499554926699407723999470283887875660490468144097232049359612339", "id": "MD_7647026528732689117590557"}
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PO_1001695490986092850450033
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| 2025-07-10T10:41:49
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.082601
|
CO_4957674812000557680215055
|
4957674812000557680215055383278097639161003209420733202225530420432320274474081476907216061011022587178953919855414739025442430721300911480839636054473093
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] |
[
true,
true,
true
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AgBPt2
|
AgBPt2
|
A2BC
|
[
"Ag",
"B",
"Pt"
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[
0.25,
0.25,
0.5
] |
[
47,
5,
78,
78
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005105425"
] | null |
data/MD/4665/MD_7948849622590897454484665.json
| null | null | null |
{"alex_mp_file_key": "338430", "alex_mp_id": "alex<agm005105425>", "alex_mp_split": "train", "chemical_system": "Ag-B-Pt", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001128422525482, "hhi_score": 7316.865023527691, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 151.59149169921875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "7948849622590897454484665279158946496125034723587434138884935485044330145528282965460340512149348373136612899603845438317817012591478676423849786964185553", "id": "MD_7948849622590897454484665"}
|
PO_1001623907269253511776015
|
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| 2025-07-10T10:41:50
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.077317
|
CO_5425575647090520730210105
|
5425575647090520730210105386773224368273058265318548635136608639286223457903276194359294657371848729750148294928939801136205446880636779254715309933132224
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[
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[
true,
true,
true
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Al2Be4Nb4Ni10
|
AlBe2Nb2Ni5
|
A5B2C2D
|
[
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[
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13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005140471"
] | null |
data/MD/9095/MD_8584832609374545973949095.json
| null | null | null |
{"alex_mp_file_key": "606227", "alex_mp_id": "alex<agm005140471>", "alex_mp_split": "train", "chemical_system": "Al-Be-Nb-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002727743432958, "hhi_score": 4147.417977857172, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 184.2233428955078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mbm", "hash": "8584832609374545973949095346296159328850205215702920175858749111271067909755821366640649350262293107533057060014219061913889429177031531141861780668484146", "id": "MD_8584832609374545973949095"}
|
PO_1001897336567118567439966
|
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| 2025-07-10T09:23:27
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.055884
|
CO_1221348649259757601617330
|
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[
true,
true,
true
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Au4Ni2Pr12
|
Au2NiPr6
|
A6B2C
|
[
"Au",
"Ni",
"Pr"
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[
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0.6666666666666666
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59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
79,
79,
79,
79
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003494576"
] | null |
data/MD/1079/MD_8835816810222972205161079.json
| null | null | null |
{"alex_mp_file_key": "271240", "alex_mp_id": "alex<agm003494576>", "alex_mp_split": "train", "chemical_system": "Au-Ni-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001177341090524, "hhi_score": 2390.3562213991017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.3366813659668, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "8835816810222972205161079577007623388986574176002714519173017761877290676122395018140440182488742084926615375047481064483484352291727877040436025187369782", "id": "MD_8835816810222972205161079"}
|
PO_1001882999796535002100003
|
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| 2025-07-10T09:08:30
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.039844
|
CO_1000413601750568102270657
|
10004136017505681022706575547669342611460118635854769802357804976068335266309923069471266086654294452273795215415895197688655768325327374245814481644671633
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[
true,
true,
true
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Br10Cu2Pb2Rb2
|
Br5CuPbRb
|
A5BCD
|
[
"Br",
"Cu",
"Pb",
"Rb"
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[
0.625,
0.125,
0.125,
0.125
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[
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37,
29,
29,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005066776"
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data/MD/7359/MD_3338491157729136126597359.json
| null | null | null |
{"alex_mp_file_key": "351660", "alex_mp_id": "alex<agm005066776>", "alex_mp_split": "train", "chemical_system": "Br-Cu-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0032324026358529, "hhi_score": 4945.886765948539, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.66258716583252, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/c", "hash": "3338491157729136126597359904213253170360886145752907178959985405908592970668721337413963615043175541745223620491283313554945536269272653461335907926712030", "id": "MD_3338491157729136126597359"}
|
PO_1001814851726501562279179
|
10018148517265015622791793381964436539653514167052667865841083896781958939451969688382804745214738565736820745693374435848346676950044330104727111203209308
| 2025-07-10T09:12:15
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.082513
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CO_9155612954576445967705830
|
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[
true,
true,
true
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Dy6Tl8
|
Dy3Tl4
|
A4B3
|
[
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[
0.42857142857142855,
0.5714285714285714
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[
66,
66,
66,
66,
66,
66,
81,
81,
81,
81,
81,
81,
81,
81
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003290220"
] | null |
data/MD/9139/MD_5164075974676124245849139.json
| null | null | null |
{"alex_mp_file_key": "59245", "alex_mp_id": "alex<agm003290220>", "alex_mp_split": "train", "chemical_system": "Dy-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 9.499625963724882e-07, "hhi_score": 5229.917369151988, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 49.40787124633789, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I-43d", "hash": "5164075974676124245849139083330566165334372045441291564011386187636780105598064886818820626357456127409320208610710765309912207802360975339921234776230158", "id": "MD_5164075974676124245849139"}
|
PO_1001885339294745669246949
|
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| 2025-07-10T09:15:44
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.093507
|
CO_9572096698644200450294818
|
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|
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[
true,
true,
true
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CaLaRh
|
CaLaRh
|
ABC
|
[
"Ca",
"La",
"Rh"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
20,
57,
45
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003159119"
] | null |
data/MD/3417/MD_5121329843292420886873417.json
| null | null | null |
{"alex_mp_file_key": "384886", "alex_mp_id": "alex<agm003159119>", "alex_mp_split": "train", "chemical_system": "Ca-La-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 1.278206217267627e-08, "hhi_score": 4661.296101794973, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.41185760498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4mm", "hash": "5121329843292420886873417930584909155180441332704145820272822165430046007521797392809218242843153436937289066430757459889450094852755199712734103449522569", "id": "MD_5121329843292420886873417"}
|
PO_1001852846010051501543577
|
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| 2025-07-10T09:15:45
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0.075235
|
CO_6036747168708657257708388
|
6036747168708657257708388311202561927651754025183741466653263206808881930027421384426378791544189218404482619309440280817282497919791613530387992482284598
|
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[
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[
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[
3.620993999999999,
4.165763529141648,
3.377182885000001
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] |
[
true,
true,
true
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Ag6Eu2
|
Ag3Eu
|
A3B
|
[
"Ag",
"Eu"
] |
[
0.75,
0.25
] |
[
63,
63,
47,
47,
47,
47,
47,
47
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_mp-1184392"
] | null |
data/MD/1174/MD_1248836646168262503811174.json
| null | null | null |
{"alex_mp_file_key": "79734", "alex_mp_id": "mp-1184392", "alex_mp_split": "train", "chemical_system": "Ag-Eu", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0732658078287425, "hhi_score": 1943.220893894172, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 38.48932266235352, "mp_task_id": "mp-2017360", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "1248836646168262503811174259691533235861124266849040583622777894468908511634843853338241333735593925935268875069008000963049327588216641029439107652565065", "id": "MD_1248836646168262503811174"}
|
PO_1001884573658973219501823
|
10018845736589732195018237317933754034047129477410043881392736232897014181971884148021850095102404461373785936710417980844994782595116377827111317003362874
| 2025-07-10T09:22:09
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072972
|
CO_6155966581138142822639642
|
6155966581138142822639642519173044768946969241703542625622197720773571573994096050864572285351009111037603839954001759906517698682036832191350235693599259
|
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|
[
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[
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[
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[
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[
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]
] |
[
true,
true,
true
] |
Au4BaCd2Tm
|
Au4BaCd2Tm
|
A4B2CD
|
[
"Au",
"Ba",
"Cd",
"Tm"
] |
[
0.5,
0.125,
0.25,
0.125
] |
[
56,
69,
48,
48,
79,
79,
79,
79
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004795371"
] | null |
data/MD/0882/MD_5043783452436257726670882.json
| null | null | null |
{"alex_mp_file_key": "421744", "alex_mp_id": "alex<agm004795371>", "alex_mp_split": "train", "chemical_system": "Au-Ba-Cd-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0001138388486466, "hhi_score": 1455.463645406053, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 62.7037353515625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5043783452436257726670882543910333157890007254571363632230060733320009382855470087587454870010306868935836837140275994242798466315977838557164222021423688", "id": "MD_5043783452436257726670882"}
|
PO_1001841513175898768757151
|
10018415131758987687571510182774809794715100484998278934680458483996177025819165225945845156525816155220311708991099209343363644852235047915884388205991019
| 2025-07-10T09:22:11
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.078064
|
CO_4474154510762164881837578
|
4474154510762164881837578552412137232049305862060630776784201328606778207316243869566361537954279957030498355874732525705357592455785982024468330091235112
|
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|
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3.064331758153329e-16
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[
0,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
-1.0203070879504978,
-1.5871155930559515,
-8.641876831556086
]
] |
[
true,
true,
true
] |
Ca2O12Si2W2
|
CaO6SiW
|
A6BCD
|
[
"Ca",
"O",
"Si",
"W"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
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[
20,
20,
14,
14,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005076049"
] | null |
data/MD/3270/MD_3852920668361386084593270.json
| null | null | null |
{"alex_mp_file_key": "434854", "alex_mp_id": "alex<agm005076049>", "alex_mp_split": "train", "chemical_system": "Ca-O-Si-W", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2662.9682939564063, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 121.91681671142578, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-31c", "hash": "3852920668361386084593270917992834174410246900119898003019688991098593687700034738521248862325967562868028673091554332165149592843000857959882588322238239", "id": "MD_3852920668361386084593270"}
|
PO_1001857902944952249728709
|
10018579029449522497287090157740823944704758014333887313580088773563674993824684077071054829579644988533277268641761080074711602169906244728749222453882017
| 2025-07-10T09:22:11
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.023806
|
CO_3490657909364827002263679
|
3490657909364827002263679686705080891704510966951535092918546419531279089783981629822178489316020398656026842606214091395927985337252207403088787806077335
|
6099369506091530296351705572169104849247936282817630782569018914463561946440012455823619045973415782789179871235825763092505210811528677154031606883447468
|
[
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[
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4.726700515495379,
3.3420143517351013e-16
],
[
0,
0,
-6.8744379
]
] |
[
[
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1.5755668384984598,
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[
0,
0,
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[
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[
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[
-1.0774188762456622,
-1.2901585304780774,
-2.2914793000000007
]
] |
[
true,
true,
true
] |
CsIO6Sb
|
CsIO6Sb
|
A6BCD
|
[
"Cs",
"I",
"O",
"Sb"
] |
[
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] |
[
55,
51,
53,
8,
8,
8,
8,
8,
8
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005094385"
] | null |
data/MD/1743/MD_2276590385858977091131743.json
| null | null | null |
{"alex_mp_file_key": "306352", "alex_mp_id": "alex<agm005094385>", "alex_mp_split": "train", "chemical_system": "Cs-I-O-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -6.762466090042391e-06, "hhi_score": 3912.6636065247217, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.39582824707031, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "2276590385858977091131743206560088804059282878985032614738398967931419320321765114399514533479279181866228569139930071560774678624553226328254173149093732", "id": "MD_2276590385858977091131743"}
|
PO_1001813879875693753848582
|
10018138798756937538485820259906117678643879520379818311125789066402171833200058412394818165768057326457387687226768500512186256160953315761489648122109699
| 2025-07-10T09:22:47
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.013888
|
CO_3195439488209071925786163
|
3195439488209071925786163221156892575840421438853448730470732694073182534712470650603353239260135498807232375972521647212744628909769981400766585818304691
|
5646263245941427396830722498078011641681058707541086619222077081557518742618463546246163081905350141265049681432632824852637237274012037500410649428062211
|
[
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0,
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[
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6.65915578436644,
-2.3484137290310265
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[
0,
0,
7.06785874
]
] |
[
[
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[
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3.32957789218322,
2.359722505484487
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[
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0
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[
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[
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[
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4.7077716324730225
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[
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5.080329280971196,
3.5326288421061776
],
[
2.04214769,
1.5788265033952444,
1.1868161688627963
]
] |
[
true,
true,
true
] |
Er2NdP4Pr
|
Er2NdP4Pr
|
A4B2CD
|
[
"Er",
"Nd",
"P",
"Pr"
] |
[
0.25,
0.125,
0.5,
0.125
] |
[
59,
60,
68,
68,
15,
15,
15,
15
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004845571"
] | null |
data/MD/3249/MD_9323813655548914233063249.json
| null | null | null |
{"alex_mp_file_key": "405897", "alex_mp_id": "alex<agm004845571>", "alex_mp_split": "train", "chemical_system": "Er-Nd-P-Pr", "dft_bulk_modulus": NaN, "dft_mag_density": -7.264320400416302e-05, "hhi_score": 3433.247077437444, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 76.73783111572266, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "9323813655548914233063249713893143485068011462827659759794212003694104420467118542846196179935678422108951980027702133307311919217762135617873820530510955", "id": "MD_9323813655548914233063249"}
|
PO_1001827018806236734817897
|
10018270188062367348178976171462447449885469602248163345106417341729638515647416603474005163933848045283521656296903781191043034450994607397149123802187763
| 2025-07-10T09:22:47
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.064114
|
CO_5009266014748021320175900
|
5009266014748021320175900802917688746415059920561404251426822894499161161241130126161032978363087738795881601805237129212902294133509068009538775255102802
|
2775182101047830734293036380944260099581141110804967851670419199140839657017129213162920323896755738792809085833311078687591274506585249993056271392827232
|
[
[
1.553408672102712,
4.393703223991271,
2.6905827450000004
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[
1.553408672102712,
4.393703223991271,
-2.6905827449999995
],
[
-3.1068173442054237,
4.393703223991271,
0
]
] |
[
[
2.220446049250313e-16,
3.2952774179934536,
2.33943400596015e-15
],
[
2.220446049250313e-16,
9.885832253980361,
1.4089377159409722e-15
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[
0,
0,
0
],
[
2.220446049250313e-16,
6.590554835986907,
1.7076524072567877e-15
]
] |
[
true,
true,
true
] |
DyHgMgNd
|
DyHgMgNd
|
ABCD
|
[
"Dy",
"Hg",
"Mg",
"Nd"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
60,
66,
12,
80
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001401251"
] | null |
data/MD/2906/MD_1239855436454945196462906.json
| null | null | null |
{"alex_mp_file_key": "559500", "alex_mp_id": "alex<agm001401251>", "alex_mp_split": "train", "chemical_system": "Dy-Hg-Mg-Nd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0008708350724687, "hhi_score": 2981.1350602008515, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.45451354980469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "12398554364549451964629060244539069706119857491575941050626749486862930497673843931115967189743502169825501574772055612862210253312763245036315541030766770", "id": "MD_1239855436454945196462906"}
|
PO_1001897739535102396353903
|
10018977395351023963539037281167413994893322246266824280411798439187213290878149545504752728203520065051459393375682570253490384669119165986602914717137981
| 2025-07-10T09:22:49
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.048512
|
CO_7914101675971588888039010
|
7914101675971588888039010433353850677185290245244544567897988439417119720429724996187822008788346242705463452154544265097597973977690585245742101418849336
|
8373290636582159494503011008070630352807248623429509562392742613022106177126409753864127207656909890882478300853603852342715654327558932158069790842763401
|
[
[
1.5652306318919522,
4.427140775726817,
2.7110589800000002
],
[
1.5652306318919522,
4.427140775726817,
-2.7110589799999993
],
[
-3.130461263783904,
4.427140775726817,
0
]
] |
[
[
3.1858279750008833e-16,
3.3203555817951145,
-6.809194252888061e-16
],
[
5.551115123125783e-16,
9.961066745385338,
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[
0,
0,
0
],
[
6.661338147750939e-16,
6.640711163590225,
-1.4259966452101477e-15
]
] |
[
true,
true,
true
] |
CaMgTlY
|
CaMgTlY
|
ABCD
|
[
"Ca",
"Mg",
"Tl",
"Y"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
20,
39,
12,
81
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001320301"
] | null |
data/MD/8727/MD_1092871342270532222238727.json
| null | null | null |
{"alex_mp_file_key": "521118", "alex_mp_id": "alex<agm001320301>", "alex_mp_split": "train", "chemical_system": "Ca-Mg-Tl-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 3.6728944992251233e-07, "hhi_score": 4562.603378540935, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 36.69233322143555, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "10928713422705322222387272992129113323744785881264665160173273735637016242014645842280495825584885734410353659559724518627266285487827941736275542489651716", "id": "MD_1092871342270532222238727"}
|
PO_1001888377175771460351588
|
10018883771757714603515885502311597185144764462559307432184935308835523328288899438850983824488639488983612025802550047408762901927777335513219210690060546
| 2025-07-10T08:45:34
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.000578
|
CO_6117561511927790685181575
|
6117561511927790685181575912562408712943995823524471521356407107508268771524889791321127207666407051279366062464026322930052355952036922324526337891948375
|
6491453069417294798501848769261638871836851324019272749607505864979027497353773741259101065883297168318629929540279809089087448132803805479536066694706124
|
[
[
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[
-8.06592332784652,
0,
-4.0780174422093785
],
[
0,
0,
-10.01581608
]
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[
[
0,
0,
0
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[
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[
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0,
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[
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[
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[
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[
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0,
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[
0,
0,
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[
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[
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[
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[
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[
-8.116641248748582,
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[
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[
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-6.95373145971022
],
[
-4.073994266070944,
-5.490129903643643,
-6.9537314597102196
]
] |
[
true,
true,
true
] |
DyHo3Rb4Te8
|
DyHo3Rb4Te8
|
A8B4C3D
|
[
"Dy",
"Ho",
"Rb",
"Te"
] |
[
0.0625,
0.1875,
0.25,
0.5
] |
[
37,
37,
37,
37,
66,
67,
67,
67,
52,
52,
52,
52,
52,
52,
52,
52
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004731392"
] | null |
data/MD/0357/MD_1183366203439357355160357.json
| null | null | null |
{"alex_mp_file_key": "286232", "alex_mp_id": "alex<agm004731392>", "alex_mp_split": "train", "chemical_system": "Dy-Ho-Rb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4500.455184764451, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.092357635498047, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11833662034393573551603571404514531777909931043057331457373825277712397247573944598940999578973309707623763065393167037777353586617902724666993340952043145", "id": "MD_1183366203439357355160357"}
|
PO_1001893123097215293962574
|
10018931230972152939625744920083778990421691201859104371317303973762797794017255165998102441954515506639068163245130895870382678720118320077221672437555212
| 2025-07-10T08:48:39
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.064876
|
CO_7695797941265106312847376
|
7695797941265106312847376400904874000849302341314368217803782174365612450369681098376712137078074525947088036868842739697244196131063268373488695309124307
|
2437039070472990917144060235725379499634030363345187364432055505879083101332077758042134960945560448216545349668292600898481544325490933882181345561990394
|
[
[
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2.7142835150000004
],
[
1.5670923180422138,
4.43240641933198,
-2.7142835149999995
],
[
-3.134184636084427,
4.43240641933198,
0
]
] |
[
[
-3.628618818939227e-16,
3.3243048144989866,
2.3473279481267537e-15
],
[
0,
0,
0
],
[
1.5670922587365548e-8,
8.31748874487757,
2.7142835871210835e-8
],
[
-0.7867171389848188,
6.092316605146125,
1.3626341101926027
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[
1.5734343249824068,
6.0923166051461255,
2.7142835871210835e-8
],
[
-0.7867171389848188,
6.092316605146125,
-1.362634055906932
]
] |
[
true,
true,
true
] |
CeInPd4
|
CeInPd4
|
A4BC
|
[
"Ce",
"In",
"Pd"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
58,
49,
46,
46,
46,
46
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002307856"
] | null |
data/MD/7508/MD_1087822681571478754367508.json
| null | null | null |
{"alex_mp_file_key": "42126", "alex_mp_id": "alex<agm002307856>", "alex_mp_split": "train", "chemical_system": "Ce-In-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1331297733691283e-05, "hhi_score": 5979.0653733246745, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 129.93191528320312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "F-43m", "hash": "10878226815714787543675080557135985344993554424950999591584954397542422468836801980102257912137996578286314892024766724830295119453895963805735435419363065", "id": "MD_1087822681571478754367508"}
|
PO_1001865432041269375169203
|
10018654320412693751692037821723587979503929535565268147638495463134405607225870678529537149480823850930373089615198502940549044976791502470399174605815273
| 2025-07-10T08:56:28
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.095363
|
CO_1223649621223523369208681
|
1223649621223523369208681946859304864036594723667420890114467879377591373778627705717791259037335886371278051561085574051609808896911163463166989175999665
|
11072578985464234543678809575979098275798727502863017094251304019902369562485971925427892393957965815476526906655908179291184052085920789884233557987283721
|
[
[
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-3.7861290585133007,
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[
-4.26811328307705,
0,
-1.18237184106973
],
[
0,
0,
-8.29468087
]
] |
[
[
0,
0,
0
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[
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[
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[
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[
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[
-2.7008643042047886,
-1.6391744382960283,
-6.8398106057490535
]
] |
[
true,
true,
true
] |
As2CaMg2Pd2
|
As2CaMg2Pd2
|
A2B2C2D
|
[
"As",
"Ca",
"Mg",
"Pd"
] |
[
0.2857142857142857,
0.14285714285714285,
0.2857142857142857,
0.2857142857142857
] |
[
20,
12,
12,
33,
33,
46,
46
] | 7
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004553573"
] | null |
data/MD/1489/MD_8393332416376548988751489.json
| null | null | null |
{"alex_mp_file_key": "444919", "alex_mp_id": "alex<agm004553573>", "alex_mp_split": "train", "chemical_system": "As-Ca-Mg-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": -5.222362413180384e-08, "hhi_score": 5287.255367644191, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 75.563232421875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "8393332416376548988751489927039953004132437176485414750000295214061713181564097597467998892936452580157910093429586478265038995098587500610984571611054516", "id": "MD_8393332416376548988751489"}
|
PO_1001816965653273214241813
|
10018169656532732142418135025571670429461103553472887940782735687023053321827225831650399918083999588038146935438485160211431322576023369206899562936109464
| 2025-07-10T11:10:44
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.006599
|
CO_1606094016070871366508119
|
160609401607087136650811914565837453736024783578533801870957203463304460912391974088036783367148553071278106535062305820801657296398184892798757909808986
|
10594564468469780955046867500158516390673648447794607560373895386869934400221332479164210775367618324879369136081994029573237734511697269623143418756168905
|
[
[
3.1068674705411516,
0,
-1.0404842032314265
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[
-2.4889591733310095e-16,
4.0647788,
2.4889591733310095e-16
],
[
0,
0,
5.15876782
]
] |
[
[
0.4380917080583554,
2.0323894,
1.3081341087816876
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[
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0,
2.820376251179236
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[
1.288570487226219,
2.0323894,
3.847648734053472
],
[
1.8148689589539615,
0,
0.26039886247131333
]
] |
[
true,
true,
true
] |
CoHfNiZr
|
CoHfNiZr
|
ABCD
|
[
"Co",
"Hf",
"Ni",
"Zr"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
72,
40,
27,
28
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005207585"
] | null |
data/MD/2856/MD_6392855335389876159362856.json
| null | null | null |
{"alex_mp_file_key": "389892", "alex_mp_id": "alex<agm005207585>", "alex_mp_split": "train", "chemical_system": "Co-Hf-Ni-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -4.3558825128335184e-05, "hhi_score": 2448.5327351242386, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 153.6561279296875, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "6392855335389876159362856025747220369185799456378874092842428424606134341366093000393720489180897351932148492214189338559582751839309700342731684729242692", "id": "MD_6392855335389876159362856"}
|
PO_1001891925241759150647718
|
10018919252417591506477180139376223633499680365759479753321112936866675371981915632088737531515388667785162182662337237845558496818777318290791129378828628
| 2025-07-10T11:13:54
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.076555
|
CO_8388102918231260741217915
|
8388102918231260741217915559470575847590143413578469199645993574075859736202271755680837361629316624130753080148463366267007338524942790378558275445149244
|
2839133668221981722888686580804767233919093979080665936647877094472556803502565293481399914775007361200698690356493794379319061641729967347885724192398577
|
[
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0,
3.440943665368845e-16
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[
-4.200469016246336e-16,
6.85988649,
4.200469016246336e-16
],
[
0,
0,
6.85988649
]
] |
[
[
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4.400997769837465,
1.102909432044729
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[
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2.458888720162535,
5.756977057955272
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[
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1.1029094320447288,
2.458888720162535
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5.756977057955272,
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[
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5.756977057955272
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[
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1.102909432044729
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[
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[
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5.756977057955272,
2.4588887201625353
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[
1.404871865,
0,
8.602359163422112e-17
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[
4.214615595,
0,
2.5807077490266337e-16
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3.429943245,
3.4299432450000005
],
[
4.214615595,
3.429943245,
3.4299432450000005
]
] |
[
true,
true,
true
] |
Ga2In2Zr8
|
GaInZr4
|
A4BC
|
[
"Ga",
"In",
"Zr"
] |
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
31,
31
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003750043"
] | null |
data/MD/9872/MD_8840656393356029532049872.json
| null | null | null |
{"alex_mp_file_key": "383922", "alex_mp_id": "alex<agm003750043>", "alex_mp_split": "train", "chemical_system": "Ga-In-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001670902750691, "hhi_score": 2385.7863594916253, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 96.31655883789062, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mcc", "hash": "8840656393356029532049872673296733337610031397037217916107106149676203639364475507744042361803059666246767638530194643065627945521471639899593268617340048", "id": "MD_8840656393356029532049872"}
|
PO_1001837389845426490621906
|
10018373898454264906219062496220532406609594167102927552866488475861530493913477171768139760704125897525487417769137020776922435645724710731280575004241431
| 2025-07-10T11:16:53
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.077861
|
CO_1198537431380580852469232
|
11985374313805808524692326907591879967877867674589724979257007486035316224698448042465565051295268941879774895650069284512456974745160101962158114550310853
|
2458388655336839838469752855713882511521530051916615059296703149755624806879322750156625975695950061867901010449183445045688291636649179536515775415323090
|
[
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[
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6.15399359,
3.768234275983414e-16
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[
0,
0,
8.64417191
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] |
[
[
0,
0,
7.626064800108964
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[
0,
0,
3.1696302608665534
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[
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[
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[
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0,
5.41642956107581
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[
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3.076996795,
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[
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3.076996795,
7.586451845030761
],
[
2.15945011,
0,
1.0577200649692404
]
] |
[
true,
true,
true
] |
Sb2Se2Sm4
|
SbSeSm2
|
A2BC
|
[
"Sb",
"Se",
"Sm"
] |
[
0.25,
0.25,
0.5
] |
[
62,
62,
62,
62,
51,
51,
34,
34
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003613829"
] | null |
data/MD/8904/MD_4349634953639484834298904.json
| null | null | null |
{"alex_mp_file_key": "68331", "alex_mp_id": "alex<agm003613829>", "alex_mp_split": "train", "chemical_system": "Sb-Se-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.808504270449306e-07, "hhi_score": 2983.886407147416, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.67115783691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmmn", "hash": "4349634953639484834298904617948173804714456299273070093753310469964568908691887759869667804218407798225798379164620993415027929288700241504433144666463513", "id": "MD_4349634953639484834298904"}
|
PO_1001829055806125951309074
|
1001829055806125951309074199878391915828062220079392099509922847762083185670157055138804920621155413224641673619302897061864941129028262484884732618584752
| 2025-07-10T11:23:05
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.090669
|
CO_9930942327255148361015567
|
9930942327255148361015567168891479561552233813281468344028267297778119009653281316987261469854182540619825511596213489953832703954594581906441983393776968
|
654379363131608126736067157252408971429897801579818193954515390972360372695708710043089089692867719427090693596143612971048206067435362230143142803465142
|
[
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[
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6.803918737648028,
4.2876022502419283e-16
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[
0,
0,
10.22999745
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] |
[
[
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[
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[
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[
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8.897407599070576
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[
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6.791158056094757,
8.051529825319925
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[
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3.8067684478417405,
6.73223150317736
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[
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5.432244040321237
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[
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1.6304137937731138,
5.358212003974975
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[
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3.8479325644396356,
3.7824088740705744
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[
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0.012760681553271501,
2.936531100319925
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[
1.6544777494380893,
2.997150289806288,
1.61723277817736
],
[
-1.5398696552282028e-10,
0.8213445759014144,
0.31724531532123607
]
] |
[
true,
true,
true
] |
F10Li2Na4Pd2
|
F5LiNa2Pd
|
A5B2CD
|
[
"F",
"Li",
"Na",
"Pd"
] |
[
0.5555555555555556,
0.1111111111111111,
0.2222222222222222,
0.1111111111111111
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[
11,
11,
11,
11,
3,
3,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005152132"
] | null |
data/MD/4136/MD_5221298397837803860634136.json
| null | null | null |
{"alex_mp_file_key": "274864", "alex_mp_id": "alex<agm005152132>", "alex_mp_split": "train", "chemical_system": "F-Li-Na-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0174328795847636, "hhi_score": 4112.686223317271, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 50.079193115234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmc2_1", "hash": "5221298397837803860634136298243327510334288401769862847003746629745576831130063378003179524939160667998446257157551154554304256614414696609629554055065903", "id": "MD_5221298397837803860634136"}
|
PO_1001804916810584363201262
|
10018049168105843632012622337034693207445850100966517891615384937298020772673399679622002664922802752251248394307628562082200945799404414880594229860901589
| 2025-07-10T10:48:47
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0
|
CO_1018709140148799434471816
|
10187091401487994344718162218471731331576830690577287763674433200191382246010994026495023606339372974691537268235635006915250131609743226884505310152254326
|
2825413539319769715487163342869344016154706908988460625773608770392388696445016965847772823484211071687307263123560192741881227819340491725704847013538344
|
[
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[
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4.204243185695592,
2.9726108135511106e-16
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[
0,
0,
-7.564317
]
] |
[
[
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[
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[
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[
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],
[
0,
0,
0
],
[
0,
0,
-3.7821585
]
] |
[
true,
true,
true
] |
Co6Si2Ta4
|
Co3SiTa2
|
A3B2C
|
[
"Co",
"Si",
"Ta"
] |
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
14,
14
] | 12
| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_train_mp-1217775"
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data/MD/9887/MD_5845068353480798425269887.json
| null | null | null |
{"alex_mp_file_key": "44317", "alex_mp_id": "mp-1217775", "alex_mp_split": "train", "chemical_system": "Co-Si-Ta", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038168748502724, "hhi_score": 3956.6334100440536, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 246.46543884277344, "mp_task_id": "mp-2030487", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "5845068353480798425269887032651622495534972347983876843832646428343170654010275425477409752582691662579059092896656038629179980673841053266538451851454306", "id": "MD_5845068353480798425269887"}
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PO_1001889329348999597998716
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| 2025-07-10T10:51:51
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.073198
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CO_9662876822384805439241000
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96628768223848054392410002616346120193815530790806212699466213633740950292331284954100115313763551642134645131517775558016505913014001145665387346551067
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[
true,
true,
true
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BrLa4NiS2
|
BrLa4NiS2
|
A4B2CD
|
[
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[
0.125,
0.5,
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[
57,
57,
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57,
28,
16,
16,
35
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| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_train_agm004854188"
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data/MD/9541/MD_3715414123129430894519541.json
| null | null | null |
{"alex_mp_file_key": "306864", "alex_mp_id": "alex<agm004854188>", "alex_mp_split": "train", "chemical_system": "Br-La-Ni-S", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0009356406656501, "hhi_score": 3198.9685913593803, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.60358428955078, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "3715414123129430894519541321277362902631158480990013936032634987844942760133474734900143522830837083122705398106056161126334385170077388275272558190114535", "id": "MD_3715414123129430894519541"}
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PO_1001880400061535364850427
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| 2025-07-10T10:54:59
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.052271
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CO_4048867745334179667638908
|
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[
true,
true,
true
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Ba2Bi4Pb6
|
BaBi2Pb3
|
A3B2C
|
[
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[
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[
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83,
83,
83,
83,
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82,
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82,
82,
82
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| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_train_agm003427247"
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data/MD/2832/MD_2738136891274978812592832.json
| null | null | null |
{"alex_mp_file_key": "249234", "alex_mp_id": "alex<agm003427247>", "alex_mp_split": "train", "chemical_system": "Ba-Bi-Pb", "dft_bulk_modulus": NaN, "dft_mag_density": -1.488507090403905e-07, "hhi_score": 3349.934377771611, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 22.0367488861084, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2738136891274978812592832983104511013578730253635047826352318385833780583218865821353494960511523345637941446383630468300942597889925806641382295073424272", "id": "MD_2738136891274978812592832"}
|
PO_1001811964724716018017050
|
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| 2025-07-10T11:01:24
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.003576
|
CO_4795723973500085267934951
|
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[
true,
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true
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Nb5Ru
|
Nb5Ru
|
A5B
|
[
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[
0.8333333333333334,
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[
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41,
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44
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/0526/MD_1245873858209065261980526.json
| null | null | null |
{"alex_mp_file_key": "58089", "alex_mp_id": "alex<agm001192757>", "alex_mp_split": "train", "chemical_system": "Nb-Ru", "dft_bulk_modulus": NaN, "dft_mag_density": 1.526424159198274e-08, "hhi_score": 8657.044327467782, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 192.36973571777344, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "12458738582090652619805269738297992283432545139441848286177506391523545601093499927246616825726920707212727551863756561832634976693325446956571936789865127", "id": "MD_1245873858209065261980526"}
|
PO_1001810558294349630388922
|
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| 2025-07-10T11:01:25
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.053678
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CO_1327621409788480007546932
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[
true,
true,
true
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Ca4Fe4O10
|
Ca2Fe2O5
|
A5B2C2
|
[
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[
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8,
8,
8,
8,
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8,
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8
] | 18
| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_train_agm005285350"
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data/MD/1372/MD_5678830210908394103001372.json
| null | null | null |
{"alex_mp_file_key": "7510", "alex_mp_id": "alex<agm005285350>", "alex_mp_split": "train", "chemical_system": "Ca-Fe-O", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0852936005470719, "hhi_score": 1164.6373090349944, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 92.15697479248048, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fmmm", "hash": "5678830210908394103001372374808890487498102391210618866513021315178882149478677384568725463077654595904818472116756706820096627249492389597486177679015721", "id": "MD_5678830210908394103001372"}
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PO_1001869072841541537211302
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| 2025-07-10T11:03:46
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.03915
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CO_1231778177821261788428912
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[
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true,
true
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Bi2Sm2Tm4
|
BiSmTm2
|
A2BC
|
[
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[
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[
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83
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| 3
|
[
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1,
1
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[
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data/MD/8437/MD_3834559988761045805508437.json
| null | null | null |
{"alex_mp_file_key": "288703", "alex_mp_id": "alex<agm003623598>", "alex_mp_split": "train", "chemical_system": "Bi-Sm-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": 3.712582736170629e-05, "hhi_score": 3969.241958241435, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 45.83396530151367, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "3834559988761045805508437022556793048520680344112774756092779720855742429658030128322858000688045281254523183036749391341399910482218461636546330564585114", "id": "MD_3834559988761045805508437"}
|
PO_1001897161871289215511193
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| 2025-07-10T11:07:29
|
DS_uluw9723f2n4_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.011102
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CO_5053517317449777987930813
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[
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true,
true
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As6CePr2Tm3
|
As6CePr2Tm3
|
A6B3C2D
|
[
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"Pr",
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[
0.5,
0.08333333333333333,
0.16666666666666666,
0.25
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[
58,
59,
59,
69,
69,
69,
33,
33,
33,
33,
33,
33
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004619582"
] | null |
data/MD/9986/MD_7253365025607291538659986.json
| null | null | null |
{"alex_mp_file_key": "286997", "alex_mp_id": "alex<agm004619582>", "alex_mp_split": "train", "chemical_system": "As-Ce-Pr-Tm", "dft_bulk_modulus": NaN, "dft_mag_density": -3.9767814310435285e-05, "hhi_score": 3393.540844108383, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 71.06179809570312, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "7253365025607291538659986403729989997228092828418742899861700718813519133302133304474305554918555330005312008608027867943256015956780095885058278094558101", "id": "MD_7253365025607291538659986"}
|
PO_1001888796777628406905752
|
10018887967776284069057520666217366824579764242715585812967983439502207877237134618122544293066289625586822555948173142931070328845240526944278931953540198
| 2025-07-10T11:07:30
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.089642
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CO_2474490712929065475621910
|
2474490712929065475621910039561743729058202126890224968420101248217238635291794817964715366181289598616848512700385982706146986450793397185681746944995636
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[
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[
true,
true,
true
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K6Tl2
|
K3Tl
|
A3B
|
[
"K",
"Tl"
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[
0.75,
0.25
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[
19,
19,
19,
19,
19,
19,
81,
81
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003261696"
] | null |
data/MD/9081/MD_3416071385666130758059081.json
| null | null | null |
{"alex_mp_file_key": "28559", "alex_mp_id": "alex<agm003261696>", "alex_mp_split": "train", "chemical_system": "K-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 3.643039293255205e-07, "hhi_score": 6755.243998505339, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 9.742945671081545, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "3416071385666130758059081410304993513825894932276096795207257394263192700570318373872178037715517069352147959501766256394551136102594296545864593294143415", "id": "MD_3416071385666130758059081"}
|
PO_1001824756473752004422458
|
10018247564737520044224589341676549537699790732097756380861969770259566730904536407874979745942304466008604971238889089204788327860387278305113453861244940
| 2025-07-10T11:07:31
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.036503
|
CO_7649650145076558141638383
|
7649650145076558141638383180830057622786296948320256396261144879108687612140848213866060672675999453680117643998395486473145857917914106448957794591558303
|
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4.566291583671364,
4.382250400000001
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[
true,
true,
true
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Br8Ca2CdSn
|
Br8Ca2CdSn
|
A8B2CD
|
[
"Br",
"Ca",
"Cd",
"Sn"
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[
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
0.08333333333333333
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[
20,
20,
48,
50,
35,
35,
35,
35,
35,
35,
35,
35
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004907338"
] | null |
data/MD/7605/MD_8862683198103567670177605.json
| null | null | null |
{"alex_mp_file_key": "533316", "alex_mp_id": "alex<agm004907338>", "alex_mp_split": "train", "chemical_system": "Br-Ca-Cd-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 3.549575087727581e-06, "hhi_score": 5120.419796130283, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 15.879005432128906, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "8862683198103567670177605479983852096888124635009177157667181036308104986825707782775225674702923111019409448504362822819393846246830407700336388829060633", "id": "MD_8862683198103567670177605"}
|
PO_1001835192949464733779658
|
10018351929494647337796581451642307519914115861196818378495331355922466858813388434606203529459713291506338211952516257020510656577236205977721762745639450
| 2025-07-10T10:01:45
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.035405
|
CO_9041373713028737873675043
|
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] |
[
true,
true,
true
] |
Ca4CeTb3Te8
|
Ca4CeTb3Te8
|
A8B4C3D
|
[
"Ca",
"Ce",
"Tb",
"Te"
] |
[
0.25,
0.0625,
0.1875,
0.5
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[
20,
20,
20,
20,
65,
65,
65,
58,
52,
52,
52,
52,
52,
52,
52,
52
] | 16
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004733801"
] | null |
data/MD/1411/MD_6074937099711822239891411.json
| null | null | null |
{"alex_mp_file_key": "445597", "alex_mp_id": "alex<agm004733801>", "alex_mp_split": "train", "chemical_system": "Ca-Ce-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0017539162322786, "hhi_score": 3979.275438784468, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.29725646972656, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "6074937099711822239891411571531468581711190961882231926434153247581602238908812849574597203961284429620892982757526153162450169134327494563142559805601046", "id": "MD_6074937099711822239891411"}
|
PO_1001873279008176034734174
|
10018732790081760347341741239131223298603901094403935287456838980211740387915890842160405385284702058261774599070918466702675248769840182168576073817931806
| 2025-07-10T10:09:56
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_6610605438472707525810783
|
6610605438472707525810783285237731693668476590540661167018314036477737501408595435423074648084563506590104218293394110548967781032766237296131848398344795
|
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4.1938528741604105e-16
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[
0,
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[
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[
2.254352495940605,
3.2184062548123897,
4.19385287416041e-16
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] |
[
true,
true,
true
] |
As2Au2Cs4
|
AsAuCs2
|
A2BC
|
[
"As",
"Au",
"Cs"
] |
[
0.25,
0.25,
0.5
] |
[
55,
55,
55,
55,
33,
33,
79,
79
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002199202"
] | null |
data/MD/2648/MD_4383872891978395111852648.json
| null | null | null |
{"alex_mp_file_key": "329189", "alex_mp_id": "alex<agm002199202>", "alex_mp_split": "train", "chemical_system": "As-Au-Cs", "dft_bulk_modulus": NaN, "dft_mag_density": 2.772575692694386e-05, "hhi_score": 3889.756366713972, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 10.720600128173828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "4383872891978395111852648475291860873453911032926198719166603709110179688179500947599426292879066133025469159258939407170497866739291131567261082825346745", "id": "MD_4383872891978395111852648"}
|
PO_1001831322761921928053927
|
10018313227619219280539274100742205630919764625079368201652474632258488714857898163845861947098601556301410366625923488957613731041293113647617220881600823
| 2025-07-10T10:20:38
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.073542
|
CO_3657022160411915965879887
|
3657022160411915965879887489932970299966459583341110279803376431099265615828536468937758047236935111949947407547869643916797455728430676058224049685884940
|
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[
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[
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[
2.2991804363684882,
5.260936591968891,
3.7284825589787585
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] |
[
true,
true,
true
] |
In2Na3Sb4
|
In2Na3Sb4
|
A4B3C2
|
[
"In",
"Na",
"Sb"
] |
[
0.2222222222222222,
0.3333333333333333,
0.4444444444444444
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[
11,
11,
11,
49,
49,
51,
51,
51,
51
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003339986"
] | null |
data/MD/7580/MD_4684886784425615684887580.json
| null | null | null |
{"alex_mp_file_key": "357113", "alex_mp_id": "alex<agm003339986>", "alex_mp_split": "train", "chemical_system": "In-Na-Sb", "dft_bulk_modulus": NaN, "dft_mag_density": -6.884705302257997e-05, "hhi_score": 2736.212680796401, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 23.366012573242188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "4684886784425615684887580547479278561640041245805983215259724813997365137214811764604467100698260219983921926323167751421800325068210916571199763303971091", "id": "MD_4684886784425615684887580"}
|
PO_1001804071775886631463811
|
10018040717758866314638113231381321811484173769499272850662026733889344468256253250763664582816203088818061601234567080081383433618012192080337355493313839
| 2025-07-10T10:20:39
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.033239
|
CO_1202556182291402232904687
|
12025561822914022329046872375589554261333537792947611613748801009222823625456495857193103773033595901279915504417015916006111781999160418700759394843873295
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|
[
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[
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12.586986539062687
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[
1.8751303249999998,
1.875130325,
16.17232510811376
]
] |
[
true,
true,
true
] |
Hg5Ho4In
|
Hg5Ho4In
|
A5B4C
|
[
"Hg",
"Ho",
"In"
] |
[
0.5,
0.4,
0.1
] |
[
67,
67,
67,
67,
49,
80,
80,
80,
80,
80
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003650166"
] | null |
data/MD/6855/MD_1219416858606032050886855.json
| null | null | null |
{"alex_mp_file_key": "89419", "alex_mp_id": "alex<agm003650166>", "alex_mp_split": "train", "chemical_system": "Hg-Ho-In", "dft_bulk_modulus": NaN, "dft_mag_density": 9.938681328831522e-05, "hhi_score": 3028.944831667284, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.46603393554688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "12194168586060320508868552752737910452179542174245177520786719667578116685005829222816365864671888817500346784271721107032722747513499096504200078630555220", "id": "MD_1219416858606032050886855"}
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PO_1001880534466406174204794
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| 2025-07-10T10:22:28
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.038925
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CO_4952382871620381365477927
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[
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true,
true
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As2Rb2Tl8
|
AsRbTl4
|
A4BC
|
[
"As",
"Rb",
"Tl"
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[
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0.16666666666666666,
0.6666666666666666
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[
37,
37,
81,
81,
81,
81,
81,
81,
81,
81,
33,
33
] | 12
| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_train_agm003748629"
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data/MD/1799/MD_6720173654348807287961799.json
| null | null | null |
{"alex_mp_file_key": "299744", "alex_mp_id": "alex<agm003748629>", "alex_mp_split": "train", "chemical_system": "As-Rb-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": -6.122851207817844e-08, "hhi_score": 6264.768806856493, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 20.974374771118164, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmma", "hash": "672017365434880728796179991177170976371646833375408664233717432202938456138452120487250941273671161686775494576136357983575563665254282885033922590073269", "id": "MD_6720173654348807287961799"}
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PO_1001822852709047798493554
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| 2025-07-10T09:42:54
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.075963
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CO_7020052352017072313226688
|
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[
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[
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[
true,
true,
true
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Ca2Mn2N6
|
CaMnN3
|
A3BC
|
[
"Ca",
"Mn",
"N"
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[
0.2,
0.2,
0.6
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[
20,
20,
25,
25,
7,
7,
7,
7,
7,
7
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002292478"
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data/MD/5629/MD_3327564965954068702735629.json
| null | null | null |
{"alex_mp_file_key": "136688", "alex_mp_id": "alex<agm002292478>", "alex_mp_split": "train", "chemical_system": "Ca-Mn-N", "dft_bulk_modulus": NaN, "dft_mag_density": 3.376002187843239e-05, "hhi_score": 1313.6353988942114, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 82.78648376464844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmc2_1", "hash": "3327564965954068702735629298898078083664396748154442463397785918818894925579441668528388840053936431276199774682290903668077032069852172022867617075870454", "id": "MD_3327564965954068702735629"}
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PO_1001896825019042361151139
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| 2025-07-10T09:44:20
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.060332
|
CO_2781853193420579236570573
|
2781853193420579236570573010520727003011891429177753251607885708357749312459254755486201556066004034175461242436094009186935978822712840772884352652185716
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[
true,
true,
true
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Nb6Ni6
|
NbNi
|
AB
|
[
"Nb",
"Ni"
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[
0.5,
0.5
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[
41,
41,
41,
41,
41,
41,
28,
28,
28,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003293974"
] | null |
data/MD/6070/MD_5656024116019487915836070.json
| null | null | null |
{"alex_mp_file_key": "26612", "alex_mp_id": "alex<agm003293974>", "alex_mp_split": "train", "chemical_system": "Nb-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0029448149788704, "hhi_score": 5973.730595123556, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 205.84811401367188, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "565602411601948791583607080361518087470990695826249434187606596306609815364314204341938725225458595446066925703899393287049449951689849431737322490063419", "id": "MD_5656024116019487915836070"}
|
PO_1001846430629397267211055
|
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| 2025-07-10T09:44:20
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1148252854119781707720182
|
11482528541197817077201825061636922178020600806296142773852618215588341376790710460787588057799666133130517221134628732516613665158633593126038489549680520
|
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2.5017540259126736e-16
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[
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[
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[
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1.179432601557079,
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] |
[
true,
true,
true
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AsNiSr
|
AsNiSr
|
ABC
|
[
"As",
"Ni",
"Sr"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
38,
28,
33
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003160590"
] | null |
data/MD/3084/MD_4424746982380540146253084.json
| null | null | null |
{"alex_mp_file_key": "144951", "alex_mp_id": "alex<agm003160590>", "alex_mp_split": "train", "chemical_system": "As-Ni-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.8899159202460303e-05, "hhi_score": 2940.703324519176, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 58.12123107910156, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "4424746982380540146253084860782929173981991008602961035936172720504563252629624701839990962795735689865682939318075810839267132430058120557281959575954517", "id": "MD_4424746982380540146253084"}
|
PO_1001854426893658577364914
|
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| 2025-07-10T09:47:53
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0
|
CO_2543219293229916864826564
|
2543219293229916864826564257429131480733330631881577270634022641027850474334902686509625472448099180938127504438005467716516583728604709749584409991720166
|
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|
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[
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[
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[
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[
true,
true,
true
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CSm2
|
CSm2
|
A2B
|
[
"C",
"Sm"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
62,
62,
6
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_mp-1219177"
] | null |
data/MD/6096/MD_1276557002950434840846096.json
| null | null | null |
{"alex_mp_file_key": "3508", "alex_mp_id": "mp-1219177", "alex_mp_split": "train", "chemical_system": "C-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 9.55945835229339e-07, "hhi_score": 3000.144693181706, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 97.26979064941406, "mp_task_id": "mp-2327122", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "12765570029504348408460967590585843751930544188101478812257034671218081431464255622067972498720307159815369105100042839691843944500654080742170413766609822", "id": "MD_1276557002950434840846096"}
|
PO_1001831733465933260153329
|
10018317334659332601533299804704495264483081340675892194267852800115006016611522617215821291984557099318353259073620749236361878401795403966310308126465810
| 2025-07-10T09:53:36
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.097543
|
CO_1290722606407270217327515
|
12907226064072702173275150420453378528719243790273971557222092311785251244052228713998500569157188254099507536857124465196647771937383050019879089664332537
|
5696495889999460380256473898256890863612743144757388280690041262085128267188047581427589389798711175979515127695565348131246671400431443833060722182849522
|
[
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[
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[
[
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[
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[
-0.82179901862091,
-1.018109073166497,
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]
] |
[
true,
true,
true
] |
CaRhZn
|
CaRhZn
|
ABC
|
[
"Ca",
"Rh",
"Zn"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
20,
30,
45
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003158494"
] | null |
data/MD/1260/MD_9848140035768061902711260.json
| null | null | null |
{"alex_mp_file_key": "260956", "alex_mp_id": "alex<agm003158494>", "alex_mp_split": "train", "chemical_system": "Ca-Rh-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 1.0524999111924056e-05, "hhi_score": 4835.289657737202, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 62.69816207885742, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Imm2", "hash": "9848140035768061902711260009074306527593771005349778984780509897107795519977530002440398645061702448911520844541690878680278740643531090350895006562018375", "id": "MD_9848140035768061902711260"}
|
PO_1001889776264413799055800
|
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| 2025-07-10T09:54:15
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.004674
|
CO_2682034347713320642172217
|
268203434771332064217221747246582756948638410022507136248798893320800583210654894961298974089689624090877891059027505327442888543377791086789438874341911
|
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|
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[
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2.629433258021412e-16
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[
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[
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[
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0
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[
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[
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[
true,
true,
true
] |
Ga2Ge2K2
|
GaGeK
|
ABC
|
[
"Ga",
"Ge",
"K"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
19,
19,
31,
31,
32,
32
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003084589"
] | null |
data/MD/1520/MD_6149048422068320620511520.json
| null | null | null |
{"alex_mp_file_key": "446180", "alex_mp_id": "alex<agm003084589>", "alex_mp_split": "train", "chemical_system": "Ga-Ge-K", "dft_bulk_modulus": NaN, "dft_mag_density": -3.512964174605053e-05, "hhi_score": 3041.956935170199, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 29.635189056396484, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "6149048422068320620511520998386131403487092971822010648918486878997447361251782530564294078629101004104185423743187620900128979234585933925672266984656077", "id": "MD_6149048422068320620511520"}
|
PO_1001841644722242500998613
|
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| 2025-07-10T09:54:15
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.084774
|
CO_1191432914377713295905666
|
11914329143777132959056662969362018839745872461633559121556154977531137558437446796414503876856805746888130857103999451075990914155543202274900105068593419
|
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|
[
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[
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6.8026174750344435,
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[
0,
0,
7.43687655
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[
[
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[
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3.4013087375172217,
2.5590718497863034
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[
2.076067885,
0,
3.718438275
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] |
[
true,
true,
true
] |
Dy4PSeTe2
|
Dy4PSeTe2
|
A4B2CD
|
[
"Dy",
"P",
"Se",
"Te"
] |
[
0.5,
0.125,
0.125,
0.25
] |
[
66,
66,
66,
66,
52,
52,
15,
34
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004821233"
] | null |
data/MD/8126/MD_1255046824378656329428126.json
| null | null | null |
{"alex_mp_file_key": "253531", "alex_mp_id": "alex<agm004821233>", "alex_mp_split": "train", "chemical_system": "Dy-P-Se-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -4.875855688678632e-05, "hhi_score": 3520.1963721112056, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 63.73248672485352, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "1255046824378656329428126560969424036085146486862610964405567426076912320516357117131559215774410814990380159380870125679028229854118979445480511409013376", "id": "MD_1255046824378656329428126"}
|
PO_1001824550881202998798278
|
10018245508812029987982787548861993321641200816118892480989177922605828570027363636291250561621247396293260365564715230559765627901331705442329114440354344
| 2025-07-10T09:54:17
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.062842
|
CO_1249950184949486325208472
|
12499501849494863252084722522686149961383258435886106875561854467458417706940608220226108587434785837437291762141861001914631528160452508918636307572395274
|
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|
[
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2.147169350814701e-16
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[
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5.09036398,
3.116948977300991e-16
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[
0,
0,
5.09036398
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] |
[
[
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[
0,
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[
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[
1.7532968299999998,
2.54518199,
2.5451819900000006
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
CAgBeY2
|
AgBeCY2
|
A2BCD
|
[
"Ag",
"Be",
"C",
"Y"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
39,
39,
4,
47,
6
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001610604"
] | null |
data/MD/2653/MD_1118392891985335231652653.json
| null | null | null |
{"alex_mp_file_key": "530607", "alex_mp_id": "alex<agm001610604>", "alex_mp_split": "train", "chemical_system": "Ag-Be-C-Y", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0005776133071745, "hhi_score": 2136.856971841879, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 90.62779998779295, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11183928919853352316526538394189687513019866355732886978392431272648561838449692205399335251108721508052736474747841556990086081198035547325777250180456733", "id": "MD_1118392891985335231652653"}
|
PO_1001830585881388330854351
|
10018305858813883308543518810077707172162459357720571594577521945459607511216243962830990402684177890389959817441242494814720300516825737253171092862075539
| 2025-07-10T09:57:57
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0.026122
|
CO_2452488767103965413926455
|
2452488767103965413926455782332863922867380343078410378250928198629269782951110134727727758796248927433541946715880172221806223243082924911301806981309773
|
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|
[
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[
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0,
-1.3440986152187968
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[
-0.5148371961555713,
3.471099684940703,
3.9085633947812033
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[
[
0,
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0
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[
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2.626331005
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[
2.5030951348532207,
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1.282232389781203
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[
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0.9913754457227539
],
[
1.117385915468196,
1.295341682881471,
2.917187949058449
]
] |
[
true,
true,
true
] |
Fe2LiP2
|
Fe2LiP2
|
A2B2C
|
[
"Fe",
"Li",
"P"
] |
[
0.4,
0.2,
0.4
] |
[
3,
26,
26,
15,
15
] | 5
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_mp-758741"
] | null |
data/MD/4863/MD_8628330362065743732784863.json
| null | null | null |
{"alex_mp_file_key": "19019", "alex_mp_id": "mp-758741", "alex_mp_split": "train", "chemical_system": "Fe-Li-P", "dft_bulk_modulus": 133.44923666221138, "dft_mag_density": NaN, "hhi_score": 2776.9114581975427, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 137.23684692382812, "mp_task_id": "mp-2724116", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "I4/mmm", "hash": "8628330362065743732784863255484251900882534296802771043881316523326110437223818845407923425585463027652109413225504912214027178249718789355335713522877291", "id": "MD_8628330362065743732784863"}
|
PO_1001891926761585711357465
|
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| 2025-07-10T09:57:58
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.083988
|
CO_8567429246686030698478880
|
8567429246686030698478880792456070383079572722265692973584226523504442700660502622809202771782474310164074885625033244901086022290970749471065407732362066
|
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|
[
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0,
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[
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2.5037851044689123
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[
-4.325779436093829,
0,
-6.661973582823938
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] |
[
[
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[
2.1126526126276297,
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[
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[
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[
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[
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[
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[
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[
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-4.391715309057871
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[
-0.31030615401295664,
-4.196719947705345,
-1.0476891064732174
]
] |
[
true,
true,
true
] |
Mg8Pd2Zn
|
Mg8Pd2Zn
|
A8B2C
|
[
"Mg",
"Pd",
"Zn"
] |
[
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
30,
46,
46
] | 11
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003531317"
] | null |
data/MD/3921/MD_1207170648588821428303921.json
| null | null | null |
{"alex_mp_file_key": "176983", "alex_mp_id": "alex<agm003531317>", "alex_mp_split": "train", "chemical_system": "Mg-Pd-Zn", "dft_bulk_modulus": NaN, "dft_mag_density": 9.106420031468345e-08, "hhi_score": 4070.788827326213, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.851932525634766, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "12071706485888214283039211678779765435312914175240760674821543807086190608496369536667903487911044584827156171873495861918727473533108412043950238643778340", "id": "MD_1207170648588821428303921"}
|
PO_1001815179487317054858458
|
10018151794873170548584588999717575441544262576827228248616831294378187123568368258490767436035463041449902885638988982653503613111929816702848875391091928
| 2025-07-10T10:30:17
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.050998
|
CO_2222129413521956505576592
|
2222129413521956505576592364171131984002969366659840487982826304966023631532362957253855841867867651108927373755053648404849065506776519254578438046035291
|
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|
[
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[
-3.731956778165463e-16,
6.09474794,
3.731956778165463e-16
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[
0,
0,
8.54435506
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] |
[
[
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2.7528456045217777
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[
1.9896040199999998,
3.887082438494455,
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[
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5.821245605401584
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[
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1.549068075401585
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[
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3.9579226080132663,
4.530779185931396
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[
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2.136825331986734,
0.2586016559313975
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[
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5.35379017353071,
3.9838483539438507
],
[
1.98960402,
0.7409577664692905,
8.25602588394385
]
] |
[
true,
true,
true
] |
Pr2Si4Sr2
|
PrSi2Sr
|
A2BC
|
[
"Pr",
"Si",
"Sr"
] |
[
0.25,
0.5,
0.25
] |
[
38,
38,
59,
59,
14,
14,
14,
14
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003636503"
] | null |
data/MD/0922/MD_1825993827997874563670922.json
| null | null | null |
{"alex_mp_file_key": "566069", "alex_mp_id": "alex<agm003636503>", "alex_mp_split": "train", "chemical_system": "Pr-Si-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 5.891274807121046e-05, "hhi_score": 2654.893920290805, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.94887161254883, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Pmc2_1", "hash": "1825993827997874563670922486190844711331816497840046922598887447217348333849761918722965033481503393173437555893220366179080894249809702491906960042092549", "id": "MD_1825993827997874563670922"}
|
PO_1001815830580603709789511
|
10018158305806037097895110717168600261295790164131887637673942832827735343774348958860471970386987972234842849445818592594810773501135460990430897607488113
| 2025-07-10T10:30:18
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.083127
|
CO_5619124525868475655754087
|
5619124525868475655754087680567365505033015340712454719573665511550388997072155588647963778869602911798291401950802384722913782372849559388338776604546155
|
4044771674026650297839750995989378277061809306248911058629138524813239635021548125190409932746011890590362091279541070202614161459690176930756418078396598
|
[
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[
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5.667121358409854,
-1.202453818028362
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[
0,
0,
6.21887837
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] |
[
[
0.6527321463885241,
4.478538484505558,
0.6013301491227725
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[
1.5361960431348507,
1.6021457587449826,
4.182122935604605
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[
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3.6516692896320047
],
[
-1.8430988828974615,
5.40667933229146,
3.8979997818935472
]
] |
[
true,
true,
true
] |
CsCuTe2
|
CsCuTe2
|
A2BC
|
[
"Cs",
"Cu",
"Te"
] |
[
0.25,
0.25,
0.5
] |
[
55,
29,
52,
52
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm002268046"
] | null |
data/MD/3437/MD_9818458209289378260543437.json
| null | null | null |
{"alex_mp_file_key": "249551", "alex_mp_id": "alex<agm002268046>", "alex_mp_split": "train", "chemical_system": "Cs-Cu-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0, "hhi_score": 4745.322310786089, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.534400939941406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P1", "hash": "9818458209289378260543437265916365759699636995009313040908494424650236690883628795904942395818344769602255052701554226643763405271935474745060980191784063", "id": "MD_9818458209289378260543437"}
|
PO_1001851103313724880345872
|
10018511033137248803458723086079963141114117051289520892522115781732073723514526595214936569760186860962137822368768830008658605923865353755660100450816733
| 2025-07-10T10:38:07
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.088293
|
CO_4324853442762473325387935
|
4324853442762473325387935263088939914843521813679291186308203588483650749843083614962958139213364874583677556871182557077747745606804137027024934885303633
|
1318316430240766090784212416820451167600112424180621449852534201332412769858080694742518275153938425234635491891910787631786798565489445197024762275901885
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[
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[
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7.50738728324271,
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],
[
0,
0,
8.65464505
]
] |
[
[
4.6522105875,
4.828315171232809,
4.335586873430476
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[
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[
true,
true,
true
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Cs6Ga2O6
|
Cs3GaO3
|
A3B3C
|
[
"Cs",
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[
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[
55,
55,
55,
55,
55,
55,
31,
31,
8,
8,
8,
8,
8,
8
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003542629"
] | null |
data/MD/7603/MD_3005254935288884987677603.json
| null | null | null |
{"alex_mp_file_key": "68944", "alex_mp_id": "alex<agm003542629>", "alex_mp_split": "train", "chemical_system": "Cs-Ga-O", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 4935.29354337001, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 19.306547164916992, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P6_3/mmc", "hash": "3005254935288884987677603335288443630795434537496768842050685294714238897099533875465372951453667303728625117291369864809739508150065588556636032111124679", "id": "MD_3005254935288884987677603"}
|
PO_1001852284526237992097830
|
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| 2025-07-10T10:41:49
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.02899
|
CO_2266586151201257134231026
|
2266586151201257134231026060328868144966619525905628797801270735496685273226241026501457175241683849546505864625234856322792259748974564750020872275345289
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[
true,
true,
true
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AgDyEr4S8
|
AgDyEr4S8
|
A8B4CD
|
[
"Ag",
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"Er",
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[
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[
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68,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004919529"
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data/MD/0175/MD_5625406416576874099460175.json
| null | null | null |
{"alex_mp_file_key": "256613", "alex_mp_id": "alex<agm004919529>", "alex_mp_split": "train", "chemical_system": "Ag-Dy-Er-S", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2496.2259982697897, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.1098747253418, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "5625406416576874099460175765846099675697085285557470249065667621983286987069379498612787831391795674661371214997436935615206672260162965214747308696749473", "id": "MD_5625406416576874099460175"}
|
PO_1001861374788715270987953
|
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| 2025-07-10T10:44:58
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.036158
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CO_3749127643440622580263175
|
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[
true,
true,
true
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BiCsI8Mn2
|
BiCsI8Mn2
|
A8B2CD
|
[
"Bi",
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"I",
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[
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[
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25,
25,
83,
53,
53,
53,
53,
53,
53,
53,
53
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004895723"
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data/MD/9388/MD_9910155706547542036199388.json
| null | null | null |
{"alex_mp_file_key": "586411", "alex_mp_id": "alex<agm004895723>", "alex_mp_split": "train", "chemical_system": "Bi-Cs-I-Mn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0178414376297618, "hhi_score": 4854.965834081107, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 5.312866687774658, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "9910155706547542036199388964629289975035072630124535730613207378692865349733862961970154622497732504207983686620463178030743422920024189021104709040680346", "id": "MD_9910155706547542036199388"}
|
PO_1001881796133294036314790
|
10018817961332940363147902944845042115004026904991273140174639280922053093319226572061230847117972061384179521067368165145287984238293921636178406076154389
| 2025-07-10T10:45:01
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.084131
|
CO_2428193900930529599032158
|
2428193900930529599032158711293501864137109301383204669628449461518089231635393929239220672605918090464175205280396908063514979988699684451283979452835382
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[
3.1034168016263317,
3.981220534097262,
0.918143595680279
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] |
[
true,
true,
true
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O8Tb4
|
O2Tb
|
A2B
|
[
"O",
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[
0.6666666666666666,
0.3333333333333333
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[
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003295817"
] | null |
data/MD/5178/MD_2225225391301181591945178.json
| null | null | null |
{"alex_mp_file_key": "140740", "alex_mp_id": "alex<agm003295817>", "alex_mp_split": "train", "chemical_system": "O-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 2664.241192117393, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 151.45298767089844, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "2225225391301181591945178873916821789648892819075309894906047327584077244353566414715264918159337916959890894032431430331784891174762556477483421793795224", "id": "MD_2225225391301181591945178"}
|
PO_1001722227704095274901703
|
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| 2025-07-10T10:44:59
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.028493
|
CO_7223295364715340240697253
|
7223295364715340240697253748677883328678346439334797994347603003947630799690835573638207104320286203892003873441910183378141850999599531441622667280360036
|
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[
true,
true,
true
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F8HgNaNi2
|
F8HgNaNi2
|
A8B2CD
|
[
"F",
"Hg",
"Na",
"Ni"
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[
0.6666666666666666,
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[
11,
28,
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80,
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9
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004910499"
] | null |
data/MD/8992/MD_6332935705651138428568992.json
| null | null | null |
{"alex_mp_file_key": "296723", "alex_mp_id": "alex<agm004910499>", "alex_mp_split": "train", "chemical_system": "F-Hg-Na-Ni", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0184765484854412, "hhi_score": 2104.426284602457, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 61.70907211303711, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmmm", "hash": "6332935705651138428568992322362695007330873557778196847156398376795997250982356178637310752740696672222622861393987281470579962725921038245562681991054751", "id": "MD_6332935705651138428568992"}
|
PO_1001751819191164665758904
|
10017518191911646657589040714351005218105624750897098168235697836319286896072189136509698090657088132319322549429026337644376139676908714521860545706755437
| 2025-07-10T09:23:27
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.093012
|
CO_7892352682810846047235059
|
7892352682810846047235059349174919636062403664581551984385247048446515307001199611031651028148867043524107072103439062424280869195631004679965126658816814
|
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[
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] |
[
true,
true,
true
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La8Sn8
|
LaSn
|
AB
|
[
"La",
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[
0.5,
0.5
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[
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57,
57,
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57,
57,
50,
50,
50,
50,
50,
50,
50,
50
] | 16
| 2
| 3
|
[
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1
] |
[
"alex_mp_train_agm004454602"
] | null |
data/MD/0962/MD_1326601143185909393730962.json
| null | null | null |
{"alex_mp_file_key": "18614", "alex_mp_id": "alex<agm004454602>", "alex_mp_split": "train", "chemical_system": "La-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 5.9343528639047204e-08, "hhi_score": 2408.795391829535, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 39.72624206542969, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_12_12_1", "hash": "13266011431859093937309627386163762082877441503261687056472057570400941808429399682794278701803867645011369303424986941490197328420808546051382869673012538", "id": "MD_1326601143185909393730962"}
|
PO_1001741194407193528462305
|
10017411944071935284623051760154341158763216687487884696155200132238933832605627155073536999031702759177433713163837858309735300692846076974827127119042402
| 2025-07-10T09:35:36
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.003438
|
CO_4478587962855325515793194
|
4478587962855325515793194912126479609514542835727478372581894251122001399558467547661887622704274368782027153141063997835382933119754086252185624033546631
|
7630077796991403534585229891747882756411434246182447116925710436233176500942887904617823580795453205746728428466416853340356272491809657728306561778719559
|
[
[
-5.159257563640693,
0,
2.1515609081297415
],
[
-0.8996782326802644,
5.086025621542661,
-2.157350837366416
],
[
0.8996782326802644,
-5.086025621542661,
-5.1041570426335845
]
] |
[
[
-0.9051678945718172,
0.3623900570489761,
-2.1705145028040844
],
[
-4.254089669068876,
-0.3623900570489767,
-2.939432469066175
],
[
-1.1963223021316165,
-3.0653843123484936,
-2.8686778181233934
],
[
-3.962935261509076,
3.0653843123484927,
-2.241269153746867
],
[
-1.7396535072503054,
2.54301281077133,
-0.5407851916507724
],
[
-4.319282289070652,
2.54301281077133,
0.5349952624140981
],
[
-1.1445616794619924,
3.0090464573989206,
-2.7445602319818447
],
[
-3.345772931218294,
0.8697913508116901,
-0.7613671656036843
],
[
-1.8134846324223999,
-0.8697913508116911,
-4.348579806266574
],
[
-4.014695884178701,
-3.0090464573989215,
-2.3653867398884145
],
[
-1.2898143909101731,
0,
-6.723617652967565
],
[
-3.86944317273052,
0,
-5.647837198902694
]
] |
[
true,
true,
true
] |
As4Fe2Li4Pd2
|
As2FeLi2Pd
|
A2B2CD
|
[
"As",
"Fe",
"Li",
"Pd"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
3,
3,
3,
3,
26,
26,
33,
33,
33,
33,
46,
46
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004756061"
] | null |
data/MD/6638/MD_8296884166169950217796638.json
| null | null | null |
{"alex_mp_file_key": "492834", "alex_mp_id": "alex<agm004756061>", "alex_mp_split": "train", "chemical_system": "As-Fe-Li-Pd", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0165041393675885, "hhi_score": 4868.919985938227, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 55.479225158691406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Ibam", "hash": "8296884166169950217796638644938842570212796904582487203782617645501253074151672199184033723856519588240405830447049852803490125031410769572472229523679763", "id": "MD_8296884166169950217796638"}
|
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