Alex MP-20 -- ColabFit
Collection
Datasets from Alex MP-20 in ColabFit format
•
3 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001670630242946367541649
|
10016706302429463675416499561837047519407815115999870580563256264831040664633390186055549801709997122012241530209756861644944238228288050151977595325088415
| 2025-07-10T11:30:04
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.036019
|
CO_1704970449139081859114879
|
1704970449139081859114879246302653829029024939905094147863968403867300254858073942352590915331357906768668049553286848396399400376328468185826906400980795
|
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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
] |
B2Cl2Dy2
|
BClDy
|
ABC
|
[
"B",
"Cl",
"Dy"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
66,
66,
5,
5,
17,
17
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003607912"
] | null |
data/MD/8574/MD_3353714087144947460398574.json
| null | null | null |
{"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"}
|
PO_1001621328851131592459914
|
10016213288511315924599140057706227511758510118008710472266794768618943236803362207988723634095267497299740191477554888047856751380567364451040524949019345
| 2025-07-10T11:31:48
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.066422
|
CO_8692124095333898385570518
|
8692124095333898385570518168010659689042767406501682964720102132501564240729251051784046536818496136600198123153644524300178608390561218492104401743399983
|
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|
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],
[
0,
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]
] |
[
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[
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]
] |
[
true,
true,
true
] |
Co4Sn6
|
Co2Sn3
|
A3B2
|
[
"Co",
"Sn"
] |
[
0.4,
0.6
] |
[
27,
27,
27,
27,
50,
50,
50,
50,
50,
50
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003288136"
] | null |
data/MD/0056/MD_3204069426958419243640056.json
| null | null | null |
{"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"}
|
PO_1001617254497055572788119
|
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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 | 0.097565
|
CO_1168252665811222190747315
|
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|
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|
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[
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0,
6.50504038
]
] |
[
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1.4413495364519897
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[
1.7988197288133227,
4.579889646582729,
-1.4204229549080263
]
] |
[
true,
true,
true
] |
Au6CdCe2
|
Au6CdCe2
|
A6B2C
|
[
"Au",
"Cd",
"Ce"
] |
[
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] |
[
58,
58,
48,
79,
79,
79,
79,
79,
79
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003506358"
] | null |
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"}
|
PO_1001627127679662128534311
|
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| 2025-07-10T09:23:29
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.014828
|
CO_7947297103510011903871448
|
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|
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[
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] |
[
true,
true,
true
] |
DyLa3Sm2Te6
|
DyLa3Sm2Te6
|
A6B3C2D
|
[
"Dy",
"La",
"Sm",
"Te"
] |
[
0.08333333333333333,
0.25,
0.16666666666666666,
0.5
] |
[
57,
57,
57,
62,
62,
66,
52,
52,
52,
52,
52,
52
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004616060"
] | null |
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"}
|
PO_1001607682392554378181140
|
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| 2025-07-10T09:29:26
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.058622
|
CO_9767926841082347566735425
|
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|
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|
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] |
[
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[
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5.15135837374302,
2.948183416519385
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] |
[
true,
true,
true
] |
Cl6Cs2Ge2
|
Cl3CsGe
|
A3BC
|
[
"Cl",
"Cs",
"Ge"
] |
[
0.6,
0.2,
0.2
] |
[
55,
55,
32,
32,
17,
17,
17,
17,
17,
17
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003704751"
] | null |
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"}
|
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
|
CO_1046475990157349275460906
|
10464759901573492754609062846416549991600569498961612591107940580814906948455837872764423472275607899336526126450140317809042976993945136109168926867445712
|
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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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1.8504541313630607
],
[
1.8797172649999998,
1.879717265,
5.784495615
]
] |
[
true,
true,
true
] |
Al2Nd3Tl
|
Al2Nd3Tl
|
A3B2C
|
[
"Al",
"Nd",
"Tl"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
60,
60,
60,
13,
13,
81
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003439128"
] | null |
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"}
|
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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[
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5.812979016473859,
0.9708364474542671
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[
0,
0,
11.6408121
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[
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3.983380343538244
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[
4.9035145502877615,
5.3951671387092786,
9.46087946673469
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] |
[
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
|
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|
[
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3.85035681,
2.3576635714708567e-16
],
[
0,
0,
3.85035681
]
] |
[
[
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1.9251784050000003
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[
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[
0,
0,
1.925178405
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[
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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[
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0,
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[
0,
0,
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[
[
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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,
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[
0,
0,
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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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-4.136723163751795,
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[
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-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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[
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4.473943276454289,
3.1633023056447994e-16
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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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[
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],
[
-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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[
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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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[
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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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],
[
-1.5853098392302625,
-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
|
[
[
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[
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4.200253701944448,
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],
[
-2.970027875348819,
4.200253701944448,
0
]
] |
[
[
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0
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[
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[
0,
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[
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
|
[
[
4.10795682,
0,
2.51539808532427e-16
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[
-3.0585365752092386e-16,
4.994969288024451,
-2.1601911406789123
],
[
0,
0,
6.85498227
]
] |
[
[
2.05397841,
1.77307778453681,
4.099854363442919
],
[
2.05397841,
3.221891503487641,
0.594936765878169
],
[
0,
0,
0
],
[
2.0539784099999996,
4.240528877012774,
2.950312777598961
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[
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0.7544404110116775,
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
],
[
1.314308546869503,
3.7174259442514512,
-2.2764491799999997
],
[
-2.6286170937390057,
3.7174259442514512,
0
]
] |
[
[
4.440892098500626e-16,
5.576138916377178,
-6.138404895494881e-17
],
[
-1.808128195767151e-16,
2.788069458188589,
2.220446049250313e-16
],
[
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
|
[
[
2.9218646,
0,
1.7891260649659807e-16
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[
-5.715178626767104e-16,
9.33359501,
5.715178626767104e-16
],
[
0,
0,
9.33359501
]
] |
[
[
-1.0111142574242751e-16,
1.6512748951424234,
6.318072400142423
],
[
-4.704064369342829e-16,
7.682320114857577,
3.015522609857577
],
[
-1.8464750559592772e-16,
3.0155226098575767,
1.6512748951424236
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[
-3.868703570807827e-16,
6.318072400142423,
7.682320114857577
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[
0,
0,
0
],
[
-2.857589313383552e-16,
4.666797505,
4.666797505
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[
-3.5814842970267606e-16,
5.849007729445468,
1.1822102244454686
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[
-2.133694329740344e-16,
3.484587280554532,
8.151384785554532
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[
-4.991283643123896e-16,
8.151384785554532,
5.849007729445469
],
[
-7.238949836432085e-17,
1.1822102244454682,
3.484587280554532
],
[
1.4609323,
0.6571138361766309,
1.995612215650096
],
[
1.4609322999999996,
8.676481173823369,
7.337982794349904
],
[
1.4609322999999996,
7.337982794349903,
0.6571138361766314
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[
1.4609322999999999,
4.009683668823369,
6.662409720650096
],
[
1.4609322999999999,
1.995612215650096,
8.676481173823369
],
[
1.4609322999999999,
5.32391134117663,
2.6711852893499044
],
[
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
],
[
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
|
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[
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[
true,
true,
true
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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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0
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[
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[
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[
0.9189938437182393,
6.313962843584358,
1.5917440291630036
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[
true,
true,
true
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EuF6Tm
|
EuF6Tm
|
A6BC
|
[
"Eu",
"F",
"Tm"
] |
[
0.125,
0.75,
0.125
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[
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
|
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|
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2.998612777689669e-16
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[
0,
0,
4.8971063
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[
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[
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2.4485531500000004
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[
0,
0,
0
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[
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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0,
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[
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[
0,
0,
0
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] |
[
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
|
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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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-2.416993861193949,
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] |
[
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
|
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[
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2.8452332180722357e-16
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[
0,
0,
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[
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0
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0,
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[
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] |
[
true,
true,
true
] |
Ba3In2Pd4Zn2
|
Ba3In2Pd4Zn2
|
A4B3C2D2
|
[
"Ba",
"In",
"Pd",
"Zn"
] |
[
0.2727272727272727,
0.18181818181818182,
0.36363636363636365,
0.18181818181818182
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[
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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7.7892268
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[
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true,
true,
true
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F12Li2Na4V2
|
F6LiNa2V
|
A6B2CD
|
[
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"Na",
"V"
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[
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0.1,
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23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_train_agm004927922"
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data/MD/4156/MD_1313621638356944056354156.json
| null | null | null |
{"alex_mp_file_key": "365790", "alex_mp_id": "alex<agm004927922>", "alex_mp_split": "train", "chemical_system": "F-Li-Na-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0169096016535387, "hhi_score": 1819.2528197988963, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.72306823730469, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "13136216383569440563541563979103236494603974482326313800000038899200893664968143831572361119200860196925943719006942525716223043891397275757253650171211562", "id": "MD_1313621638356944056354156"}
|
PO_1001666419246849808336861
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| 2025-07-10T10:54:57
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.096726
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CO_9344997449634960787741986
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true,
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true
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Hg6Pr6Sm2
|
Hg3Pr3Sm
|
A3B3C
|
[
"Hg",
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[
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[
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59,
59,
59,
59,
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62,
62,
80,
80,
80,
80,
80,
80
] | 14
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003546058"
] | null |
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"}
|
PO_1001611547549551055634867
|
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| 2025-07-10T10:58:07
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.032309
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CO_6410108704874779284528047
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true
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DyEr3Nd2Tm6
|
DyEr3Nd2Tm6
|
A6B3C2D
|
[
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[
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[
60,
60,
66,
68,
68,
68,
69,
69,
69,
69,
69,
69
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| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004657551"
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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"}
|
PO_1001625715022567787715232
|
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| 2025-07-10T11:01:25
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.080686
|
CO_9724295064051219883262441
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[
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true
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CoDyLiSc
|
CoDyLiSc
|
ABCD
|
[
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[
0.25,
0.25,
0.25,
0.25
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[
3,
66,
21,
27
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm001378957"
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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"}
|
PO_1001672948989949269404795
|
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| 2025-07-10T11:01:25
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_1088020463602405351224474
|
10880204636024053512244740203466644968585998257445215227507762217103540221987111726404202416666265146721321464687174764202886027601843906085320070075475779
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[
true,
true,
true
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Ho2Tb6Y4
|
HoTb3Y2
|
A3B2C
|
[
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[
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0.3333333333333333
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[
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65,
65,
65,
65,
65,
39,
39,
39,
39,
67,
67
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm003408076"
] | null |
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"}
|
PO_1001621045662399744406602
|
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| 2025-07-10T10:01:45
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.003927
|
CO_1920357867883219036194843
|
1920357867883219036194843515778813420753151238520477960892473511051025502690905883249030693462886279590823527414218921350418210191336629832471819314351475
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[
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] |
[
true,
true,
true
] |
Cd2FeNa3O6
|
Cd2FeNa3O6
|
A6B3C2D
|
[
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[
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0.5
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[
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11,
48,
48,
26,
8,
8,
8,
8,
8,
8
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm004624085"
] | null |
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
|
10016985660409821540882241162911135173503282481512154894750128201026546306355168959531384282377164624213811340341394948080541714003350220390790091856513466
| 2025-07-10T10:05:39
|
DS_uluw9723f2n4_0
| 1
|
VASP
|
PBE
| null | null | null | null | 0
|
unknown
| null | null | null | null | null | 0.090164
|
CO_9465629726996051670647403
|
9465629726996051670647403715843202310552225594630209196972957592098853097448821972539268231283970421255354210150062604802995492600070784096128153674681079
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|
[
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[
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[
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[
true,
true,
true
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GaGe3Ni4
|
GaGe3Ni4
|
A4B3C
|
[
"Ga",
"Ge",
"Ni"
] |
[
0.125,
0.375,
0.5
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[
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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0.798724474072056,
3.9093460740992674
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] |
[
true,
true,
true
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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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] |
[
true,
true,
true
] |
Er2Li3PrSe6
|
Er2Li3PrSe6
|
A6B3C2D
|
[
"Er",
"Li",
"Pr",
"Se"
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[
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
|
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| 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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[
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[
true,
true,
true
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MnSb2Te6Tl3
|
MnSb2Te6Tl3
|
A6B3C2D
|
[
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"Sb",
"Te",
"Tl"
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[
0.08333333333333333,
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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"
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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"}
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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
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CO_6743874816480903900319582
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[
true,
true,
true
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ErGe2I8K
|
ErGe2I8K
|
A8B2CD
|
[
"Er",
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"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
|
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[
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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
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| 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
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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
|
[
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"La",
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] |
[
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
] |
Ba4Cr2In2Te10
|
Ba2CrInTe5
|
A5B2CD
|
[
"Ba",
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"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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[
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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[
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0.16666666666666666,
0.16666666666666666
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[
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40,
26,
26,
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26
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| 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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[
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60,
60,
60,
68,
34,
34,
34,
34,
34,
34
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| 4
| 3
|
[
1,
1,
1
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[
"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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[
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
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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
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[
47,
5,
78,
78
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_train_agm005105425"
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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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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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[
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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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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,
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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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[
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[
3.620993999999999,
4.165763529141648,
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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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[
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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
|
1140926362625000426136239835575409737797281254660088091303908542371261092386587044223561989869880672353872437875029840414884515881732613218279585082035140
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[
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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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[
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-1.5871155930559515,
-8.641876831556086
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] |
[
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
|
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|
[
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[
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4.726700515495379,
3.3420143517351013e-16
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[
0,
0,
-6.8744379
]
] |
[
[
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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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[
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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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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
|
[
[
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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
]
] |
[
[
0,
0,
0
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[
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-4.0780174422093785
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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,
-5.00790804
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[
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[
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[
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[
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-1.9963051451717946,
-9.174214022599767
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[
-8.116641248748582,
-5.490129903643643,
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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
|
[
[
1.5670923180422138,
4.43240641933198,
2.7142835150000004
],
[
1.5670923180422138,
4.43240641933198,
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],
[
-3.134184636084427,
4.43240641933198,
0
]
] |
[
[
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3.3243048144989866,
2.3473279481267537e-15
],
[
0,
0,
0
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[
1.5670922587365548e-8,
8.31748874487757,
2.7142835871210835e-8
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[
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6.092316605146125,
1.3626341101926027
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[
1.5734343249824068,
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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,
-1.18237184106973
],
[
-4.26811328307705,
0,
-1.18237184106973
],
[
0,
0,
-8.29468087
]
] |
[
[
0,
0,
0
],
[
-0.8558111175934986,
-0.5193980703824553,
-5.205383089949682
],
[
-5.382585837816025,
-3.2667309881308455,
-5.454041462189779
],
[
-4.642860432751995,
-2.8177861916627602,
-8.124294438666364
],
[
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-0.9683428668505407,
-2.5351301134730955
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[
-3.537532651204736,
-2.146954620217273,
-3.819613946390407
],
[
-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
],
[
-2.4889591733310095e-16,
4.0647788,
2.4889591733310095e-16
],
[
0,
0,
5.15876782
]
] |
[
[
0.4380917080583554,
2.0323894,
1.3081341087816876
],
[
2.6722006799762967,
0,
2.820376251179236
],
[
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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 train. ColabFit, 2025. https://doi.org/10.60732/8d6afc67
Cite this dataset
Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 train. ColabFit, 2025. https://doi.org/10.60732/8d6afc67This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_uluw9723f2n4_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Alex MP-20 train
Description
The train split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.
Dataset authors
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie
Publication
https://doi.org/10.1038/s41586-025-08628-5
Original data link
https://github.com/microsoft/mattergen
License
CC-BY-4.0
Number of unique molecular configurations
540162
Number of atoms
5184565
Elements included
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr
Properties included
energy above hull, electronic band gap
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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