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_1001890519876601765921842
|
10018905198766017659218429743478350753245791531244584524754656966565312922606770473066223980497509133942724177595920129874682276141526441844950716769833801
| 2025-05-27T14:13:47
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.030962
|
CO_1242039332072202934585726
|
12420393320722029345857263936536112227917658529055050820300469067718940912571417689141864310028036508643959977251668467642381628158309013978546154173717046
|
9190570319265300939966560197215572305572839046815818705155079221514153028041553658982765636637424222410726709025834038357630964243074230583182254512091155
|
[
[
3.21867045,
0,
1.9708672320513354e-16
],
[
-1.9708672320513354e-16,
3.21867045,
1.9708672320513354e-16
],
[
0,
0,
10.12183747
]
] |
[
[
0,
0,
0
],
[
0,
0,
6.709800068236899
],
[
0,
0,
3.4120374017631003
],
[
1.609335225,
1.609335225,
5.060918735
],
[
1.609335225,
1.609335225,
8.44284670684109
],
[
1.609335225,
1.609335225,
1.6789907631589083
]
] |
[
true,
true,
true
] |
Hf3OsRh2
|
Hf3OsRh2
|
A3B2C
|
[
"Hf",
"Os",
"Rh"
] |
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
72,
72,
72,
76,
45,
45
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003439563"
] | null |
data/MD/7589/MD_5617647570065463856387589.json
|
data/MD/6934/MD_9634537313632452712926934.json
| null |
{"alex_mp_file_key": "59062", "alex_mp_id": "alex<agm003439563>", "alex_mp_split": "val", "chemical_system": "Hf-Os-Rh", "dft_bulk_modulus": NaN, "hhi_score": 5120.500992473519, "ml_bulk_modulus": 190.71014404296875, "space_group": "P4/mmm", "hash": "9634537313632452712926934567216450103255272838995769900358491683180921607397602692559912250591154939963606610885031239090553648340334763063691811442132895", "id": "MD_9634537313632452712926934"}
|
{"dft_mag_density": 0.0005927068248844, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "561764757006546385638758916959958560630777114911703733009948152992012747003506060537171634809828183264292222717607574862320684150688416181855027230825756", "id": "MD_5617647570065463856387589"}
|
PO_1001848059956571248134560
|
10018480599565712481345600623536125204796025306804303766976703898539070719565548593151081094549306362972287030660528118960283783373608219086002597432173894
| 2025-05-27T14:36:20
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_5593956013154408105927656
|
5593956013154408105927656586008015086783656751597606470586317092121505884004685065343029786995789753477067682518332764703060519345392257750367848566856999
|
12277410806778852763415219842397942131658164133108729423071338573150261467557925894830593505185814417583709229619413376509637609350322998505791337035928538
|
[
[
-2.7047848000000005,
-4.684824697140025,
-6.624812095404829e-16
],
[
-2.7047847999999997,
4.684824697140025,
3.3124060477024143e-16
],
[
0,
0,
-6.07039574
]
] |
[
[
0,
0,
0
],
[
-2.7047848000000005,
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-3.0351978700000006
],
[
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],
[
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],
[
-1.0546989162993607,
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],
[
-3.30017176740128,
1.8073390859415852e-16,
-1.904817884798736
],
[
-1.6500858837006402,
-2.858032587421698,
-4.1655778552012634
],
[
-2.10939783259872,
4.1310696330872785e-17,
-4.1655778552012634
],
[
-1.6500858837006398,
2.858032587421698,
-4.165577855201263
]
] |
[
true,
true,
true
] |
F6RbZn2
|
F6RbZn2
|
A6B2C
|
[
"F",
"Rb",
"Zn"
] |
[
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] |
[
37,
30,
30,
9,
9,
9,
9,
9,
9
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003498945"
] | null |
data/MD/6746/MD_8629380093366408373246746.json
|
data/MD/6133/MD_6851898997760666332546133.json
| null |
{"alex_mp_file_key": "15373", "alex_mp_id": "alex<agm003498945>", "alex_mp_split": "val", "chemical_system": "F-Rb-Zn", "dft_bulk_modulus": NaN, "hhi_score": 2822.9299434828945, "ml_bulk_modulus": 25.42783737182617, "space_group": "P-31m", "hash": "6851898997760666332546133577041811538090464552067252979871924530030362165651224869100108312372560967609203122825590276450242761315184361180709025364285891", "id": "MD_6851898997760666332546133"}
|
{"dft_mag_density": 0.0064995604025251, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8629380093366408373246746053030790942577029485914931169841304840221647785030711732662294757724853859835930775909085874802429473882873667900815069194343599", "id": "MD_8629380093366408373246746"}
|
PO_1001824972686864107685575
|
1001824972686864107685575339761200518000186265383078060480665486223568425932648250918672561612863710082887251903337741524055223746238976603452642611213694
| 2025-05-27T14:36:20
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.02568
|
CO_9938057441473528426373114
|
993805744147352842637311464805816813594493072880199343190886378145532191985083881368686519022520475670248939006486777533562521913644987461439517055868082
|
5522781486495694076895748803940799055100204716047288838380020980509835236152063624497469017188809362835871306888848632231942796114846766205402834768939584
|
[
[
1.4783498693055372,
4.181404870208766,
2.5605770850000003
],
[
1.4783498693055372,
4.181404870208766,
-2.5605770849999994
],
[
-2.956699738611074,
4.181404870208766,
0
]
] |
[
[
5.503042175959509e-16,
6.272107305313148,
1.6787853518440697e-15
],
[
0,
0,
0
],
[
-2.220446049250313e-16,
3.1360536526565737,
7.906069321439445e-16
],
[
2.220446049250313e-16,
9.408160957969724,
1.1724595833095817e-15
]
] |
[
true,
true,
true
] |
AgHgLiPr
|
AgHgLiPr
|
ABCD
|
[
"Ag",
"Hg",
"Li",
"Pr"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
3,
59,
47,
80
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm001350437"
] | null |
data/MD/5515/MD_1440784069313912236495515.json
|
data/MD/3652/MD_7564472021798496237013652.json
| null |
{"alex_mp_file_key": "14701", "alex_mp_id": "alex<agm001350437>", "alex_mp_split": "val", "chemical_system": "Ag-Hg-Li-Pr", "dft_bulk_modulus": NaN, "hhi_score": 2714.862586437175, "ml_bulk_modulus": 51.71393203735352, "space_group": "F-43m", "hash": "756447202179849623701365243209892411563675127590037718686124135763873439115277202531744808147245732621607579752370133467000115498082044097818159830601429", "id": "MD_7564472021798496237013652"}
|
{"dft_mag_density": 0.0002317162559041, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "144078406931391223649551562793378753544092426399190922093347954621990739472470200074843616590512654373028376803982458029485570011345937906447845491683298", "id": "MD_1440784069313912236495515"}
|
PO_1001882742334286973204555
|
10018827423342869732045556818424656669534704251270537147799874552464804415319457048452080374100022883784793307106266945694072174043816591178894105060301755
| 2025-07-10T08:51:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.086949
|
CO_1175103589478916012043967
|
1175103589478916012043967121551812018675313246323977530442594821692270108840199112785778759925795105322290874382593617044898721517195767759540733095988181
|
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|
[
[
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0,
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[
-2.125480944175114,
6.060010973525209,
3.9323083699361015e-16
],
[
0,
0,
9.5755119
]
] |
[
[
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4.3511201182494785,
5.306022009381909
],
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2.1254809452326135,
1.7088908552757298,
4.269489890618091
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5.305095408516961,
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[
1.027587384218043e-10,
0.7549155650082479,
7.181633925000001
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[
2.1254809454011334,
2.94692140311316,
7.181633925000001
],
[
4.2375239128485324e-10,
3.113089570412049,
2.3938779750000005
]
] |
[
true,
true,
true
] |
Ga2Pr4Sm2
|
GaPr2Sm
|
A2BC
|
[
"Ga",
"Pr",
"Sm"
] |
[
0.25,
0.5,
0.25
] |
[
59,
59,
59,
59,
62,
62,
31,
31
] | 8
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003619261"
] | null |
data/MD/2999/MD_2518863021787416893362999.json
| null | null | null |
{"alex_mp_file_key": "13215", "alex_mp_id": "alex<agm003619261>", "alex_mp_split": "val", "chemical_system": "Ga-Pr-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": -8.343009686896335e-07, "hhi_score": 2933.2977019447967, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 52.75412368774414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "2518863021787416893362999212016409162157008471286948091349157925469536769557083718234286213121318326325673199545976145854664555159921657163810457606876056", "id": "MD_2518863021787416893362999"}
|
PO_1001891098151483642244933
|
10018910981514836422449338894657403265903665491727435218574995939888180378721574856741426465275455034177590804938734032971940259492323827388278760459463017
| 2025-07-10T09:00:48
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.077701
|
CO_9041915995713310188087319
|
9041915995713310188087319951182593138304430210828116612287953131415004553363291281766276790425686689112355214537134214126057009266642260151361648541252698
|
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|
[
[
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[
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6.553103708274817,
4.633373019861758e-16
],
[
0,
0,
-9.57415841
]
] |
[
[
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[
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[
-1.8917180950000005,
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-9.57415841
]
] |
[
true,
true,
true
] |
Br9Cu2IK3
|
Br9Cu2IK3
|
A9B3C2D
|
[
"Br",
"Cu",
"I",
"K"
] |
[
0.6,
0.13333333333333333,
0.06666666666666667,
0.2
] |
[
19,
19,
19,
29,
29,
53,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 15
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004674882"
] | null |
data/MD/4787/MD_4380910499912683818454787.json
| null | null | null |
{"alex_mp_file_key": "52692", "alex_mp_id": "alex<agm004674882>", "alex_mp_split": "val", "chemical_system": "Br-Cu-I-K", "dft_bulk_modulus": NaN, "dft_mag_density": 8.130612171015887e-08, "hhi_score": 6058.487999984814, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.034296989440918, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-3m1", "hash": "4380910499912683818454787498713724875548432618683779305393371349781871391300403811722038336936589465537452021153240832257075901151136513049312155296691536", "id": "MD_4380910499912683818454787"}
|
PO_1001889296994515322405644
|
10018892969945153224056442938079913074881226549574838201483177469255976016018466707901143883271762918728078023976905793529786341527086731890253022780140611
| 2025-07-10T09:05:37
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.045081
|
CO_5684862586442078792416010
|
5684862586442078792416010931549496682825436007442984196518612429955094098528824518340359102130218054810008569250462217469131444546243909220986572124273290
|
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|
[
[
-1.3776185200000002,
-2.3861052700878416,
-3.374192221928228e-16
],
[
-1.3776185199999997,
2.3861052700878416,
1.687096110964114e-16
],
[
0,
0,
-8.81130087
]
] |
[
[
0,
0,
0
],
[
0,
0,
-4.405650435
],
[
-1.3776185200000002,
-0.795368423362614,
-2.1345441561201444
],
[
-1.3776185200000002,
-0.795368423362614,
-6.676756713879857
]
] |
[
true,
true,
true
] |
ReRh3
|
ReRh3
|
A3B
|
[
"Re",
"Rh"
] |
[
0.25,
0.75
] |
[
75,
45,
45,
45
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003165635"
] | null |
data/MD/6596/MD_1368228934958067758126596.json
| null | null | null |
{"alex_mp_file_key": "3720", "alex_mp_id": "alex<agm003165635>", "alex_mp_split": "val", "chemical_system": "Re-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0007071208026716, "hhi_score": 6231.700656768167, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 259.9148864746094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "1368228934958067758126596704705172236861540537264804390174377274510511021112315440007197843379377112709322385855186487845379322375535130827884301849248254", "id": "MD_1368228934958067758126596"}
|
PO_1001807876990378070834746
|
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| 2025-07-10T09:08:18
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.004766
|
CO_4323530514068945309322232
|
4323530514068945309322232166787027329923964275491796890792628931049983282463092021443157127763290543107807293042560135737282967431139234466778758291068561
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[
true,
true,
true
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Dy3Er3TbTe8
|
Dy3Er3TbTe8
|
A8B3C3D
|
[
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"Er",
"Tb",
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[
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[
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68,
52,
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52,
52,
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52,
52,
52
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| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm004701216"
] | null |
data/MD/8216/MD_5449051009154275598258216.json
| null | null | null |
{"alex_mp_file_key": "29563", "alex_mp_id": "alex<agm004701216>", "alex_mp_split": "val", "chemical_system": "Dy-Er-Tb-Te", "dft_bulk_modulus": NaN, "dft_mag_density": 4.106423957727331e-07, "hhi_score": 3947.1360116322608, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 51.494930267333984, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "5449051009154275598258216217286992234778363131832886527217838291367895485961244548841100181796102628203128810361084791669571149765350393727871469311644445", "id": "MD_5449051009154275598258216"}
|
PO_1001841595159206000317213
|
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| 2025-07-10T09:10:13
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.056401
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CO_3089896578638078100527781
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[
true,
true,
true
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Ag4Se8SnTb3
|
Ag4Se8SnTb3
|
A8B4C3D
|
[
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"Se",
"Sn",
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[
0.25,
0.5,
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47,
47,
47,
50,
34,
34,
34,
34,
34,
34,
34,
34
] | 16
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| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm004719543"
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data/MD/4769/MD_1121380201989378835254769.json
| null | null | null |
{"alex_mp_file_key": "9908", "alex_mp_id": "alex<agm004719543>", "alex_mp_split": "val", "chemical_system": "Ag-Se-Sn-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 1.7203242481922466e-07, "hhi_score": 2093.400667059017, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.50168228149414, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11213802019893788352547697088094401883905299835824473067780790613578256471235931243252203872415200116381351033531639482226233091933984738346215925694944999", "id": "MD_1121380201989378835254769"}
|
PO_1001867032161406067716294
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10018670321614060677162941753803142389338103605793204207153199426316191133461965141800891667888945052118790606591616775823652613421939183079247954086979226
| 2025-05-27T14:01:04
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.029052
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CO_6169064484723005313871093
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[
true,
true,
true
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Ba8Hg2Rh2
|
Ba4HgRh
|
A4BC
|
[
"Ba",
"Hg",
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[
0.6666666666666666,
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[
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56,
56,
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56,
80,
80,
45,
45
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| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm003737470"
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data/MD/3061/MD_9778046883996984109943061.json
|
data/MD/6833/MD_3491343690221914006966833.json
| null |
{"alex_mp_file_key": "28895", "alex_mp_id": "alex<agm003737470>", "alex_mp_split": "val", "chemical_system": "Ba-Hg-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3175.973597669334, "ml_bulk_modulus": 15.120906829833984, "space_group": "C2/c", "hash": "3491343690221914006966833249339410035038284300774214683833330447252304698415939461623883497102963498675524341455765968189554357225886876266438406179970196", "id": "MD_3491343690221914006966833"}
|
{"dft_mag_density": -3.239217653629949e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9778046883996984109943061999385543283359603122202792738945031866596004225592933957222269231056320613128224653080630740900733008017039465934241700027410967", "id": "MD_9778046883996984109943061"}
|
PO_1001710426142428184718879
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| 2025-05-27T14:36:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.05476
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CO_7156571291283742987177318
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[
true,
true,
true
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Ga4Pb2Ti10
|
Ga2PbTi5
|
A5B2C
|
[
"Ga",
"Pb",
"Ti"
] |
[
0.25,
0.125,
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[
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22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
82,
82
] | 16
| 3
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm003477191"
] | null |
data/MD/8127/MD_1015131386301741470908127.json
|
data/MD/7950/MD_4806701213075871282097950.json
| null |
{"alex_mp_file_key": "40740", "alex_mp_id": "alex<agm003477191>", "alex_mp_split": "val", "chemical_system": "Ga-Pb-Ti", "dft_bulk_modulus": NaN, "hhi_score": 1742.1100684151877, "ml_bulk_modulus": 107.19139099121094, "space_group": "I4/mcm", "hash": "4806701213075871282097950671874651906720018826527436750797289810912902898536480307732491102813831640539626044575792955036619948421006171532750266615129081", "id": "MD_4806701213075871282097950"}
|
{"dft_mag_density": 0.000319363914499, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "10151313863017414709081275947757461401558033049935225654707026034103533013624667453711242736227253083172404846429523323134691296057476898052273825932347516", "id": "MD_1015131386301741470908127"}
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PO_1001782452650141137827443
|
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| 2025-05-27T14:01:04
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.047218
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CO_4063814150848187385280512
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[
true,
true,
true
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Ce2NaSe4Y
|
Ce2NaSe4Y
|
A4B2CD
|
[
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"Y"
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[
0.25,
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0.125
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[
11,
58,
58,
39,
34,
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34
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| 3
|
[
1,
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[
"alex_mp_val_agm004815638"
] | null |
data/MD/5954/MD_4029841309903296463695954.json
|
data/MD/8348/MD_1018621072972923611698348.json
| null |
{"alex_mp_file_key": "49736", "alex_mp_id": "alex<agm004815638>", "alex_mp_split": "val", "chemical_system": "Ce-Na-Se-Y", "dft_bulk_modulus": NaN, "hhi_score": 2417.4344250102185, "ml_bulk_modulus": 54.094722747802734, "space_group": "P2/m", "hash": "10186210729729236116983488027981585537993544309858966479415709986713635394032124725647691439092456275873701794519579384295571550008176177484819498237364447", "id": "MD_1018621072972923611698348"}
|
{"dft_mag_density": 0.0116959217749575, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "4029841309903296463695954294876513100879108192947421736571493935256624851929612348199717517893319582249761539969821715975660363647140681752479402321190762", "id": "MD_4029841309903296463695954"}
|
PO_1001748917683524302337391
|
10017489176835243023373919606854939782655615867906240131675885998643476949378701178750207771112466832946197834184746023363320867097189219083215647830322404
| 2025-05-27T14:13:48
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.066861
|
CO_4268458839555480461438411
|
4268458839555480461438411618928677354115798378185251967264144765236445040763240733195590695411667925502548206999744485295052596233962952261624142703800917
|
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[
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[
-3.3661307394434806e-16,
5.49730868,
3.3661307394434806e-16
],
[
0,
0,
6.23257357
]
] |
[
[
2.74865434,
2.74865434,
3.1162867850000002
],
[
0,
0,
3.116286785
],
[
-1.6830653697217403e-16,
2.74865434,
1.6830653697217403e-16
],
[
2.74865434,
0,
1.6830653697217403e-16
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CsHg2PtRb
|
CsHg2PtRb
|
A2BCD
|
[
"Cs",
"Hg",
"Pt",
"Rb"
] |
[
0.2,
0.4,
0.2,
0.2
] |
[
55,
37,
80,
80,
78
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm001612927"
] | null |
data/MD/6069/MD_1572203858362182769806069.json
|
data/MD/4360/MD_2856569660058433729544360.json
| null |
{"alex_mp_file_key": "22342", "alex_mp_id": "alex<agm001612927>", "alex_mp_split": "val", "chemical_system": "Cs-Hg-Pt-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5314.220410744758, "ml_bulk_modulus": 20.016830444335938, "space_group": "P4/mmm", "hash": "2856569660058433729544360997637084964690439582344103510792465375300233769853587490228842997105644485380716032696768661479737859255950309248527515602500984", "id": "MD_2856569660058433729544360"}
|
{"dft_mag_density": 6.122296743790884e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1572203858362182769806069047892086623818888846356562020940382576327550654966247948993824117706785554843768859191742738734896103978644271350396541740547847", "id": "MD_1572203858362182769806069"}
|
PO_1001759147356902793663899
|
10017591473569027936638995456237965871048454891491314855168975058315781494387349589310158265780634848905161416483055030612310248078485874277550075623749359
| 2025-05-27T14:13:50
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.014629
|
CO_5678695713485475825493082
|
5678695713485475825493082916888012771341015450582096349783289264834751478644128037099477373136088368253441590668331047266951780967188254114522919852303746
|
4212940949560552593435940357225004000035551013981101078125575614555358434577669925372100663628023285654609370644007565442011789500853969931300863993775838
|
[
[
4.18794985,
0,
2.564379689396069e-16
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[
-2.564379689396069e-16,
4.18794985,
2.564379689396069e-16
],
[
0,
0,
10.55405435
]
] |
[
[
2.093974925,
0,
2.7138077943410526
],
[
-1.2821898446980346e-16,
2.093974925,
7.840246555658948
],
[
2.093974925,
2.093974925,
2.564379689396069e-16
],
[
0,
0,
0
],
[
2.093974925,
0,
6.6254504145678546
],
[
-1.2821898446980346e-16,
2.093974925,
3.9286039354321445
],
[
2.093974925,
2.093974925,
5.277027175
],
[
0,
0,
5.277027175
],
[
2.093974925,
0,
9.10358174257058
],
[
-1.2821898446980346e-16,
2.093974925,
1.450472607429419
]
] |
[
true,
true,
true
] |
Al4IrPt3Tb2
|
Al4IrPt3Tb2
|
A4B3C2D
|
[
"Al",
"Ir",
"Pt",
"Tb"
] |
[
0.4,
0.1,
0.3,
0.2
] |
[
65,
65,
13,
13,
13,
13,
77,
78,
78,
78
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004518956"
] | null |
data/MD/4730/MD_9233379895199046970854730.json
|
data/MD/3494/MD_7368890037794165527613494.json
| null |
{"alex_mp_file_key": "8812", "alex_mp_id": "alex<agm004518956>", "alex_mp_split": "val", "chemical_system": "Al-Ir-Pt-Tb", "dft_bulk_modulus": NaN, "hhi_score": 6788.497292162372, "ml_bulk_modulus": 136.5429229736328, "space_group": "P-4m2", "hash": "7368890037794165527613494798921562128533697112133697136108258825861281691760646922920082973418842181718630748480862978194970099141216603115460277099157552", "id": "MD_7368890037794165527613494"}
|
{"dft_mag_density": -3.419648263801513e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9233379895199046970854730332600986176768028068862163828672734584726737736434834640005286695068092042387350217688559842239793117319389218205126584409768994", "id": "MD_9233379895199046970854730"}
|
PO_1001712613234161325225602
|
10017126132341613252256027358629909362301283910274341547151992454017456881316237783978119156271539071741052819873923345697803760149890633411548904971247333
| 2025-05-27T14:30:30
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0
|
CO_5396319978175764132896701
|
5396319978175764132896701426365650262706429654696173321508459126935862880857506665188513062023083682051107090345132067080224066678799535495711341801563401
|
1515249779628937762141856200252116430580907087633488364752939998596367258942260354098420326166632915694945627867785532165526009275858659136453182336672328
|
[
[
4.429956826991081,
0,
-1.5855397953232004
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[
0.39141584004275654,
-5.909498702478173,
1.0936056464205006
],
[
-4.429956826991081,
0,
-5.395822014676799
]
] |
[
[
0.6130744653941125,
-1.0579399091979325,
-5.268447814980517
],
[
-0.22165862535135597,
-4.85155879328024,
-0.6193083485989812
],
[
-0.7763123227445579,
-2.2711284360936297,
-2.1689964508246256
],
[
1.1677281627873144,
-3.638370266384543,
-3.7187597127548737
],
[
1.8995597891709064,
-1.8936083847839955,
-1.674041237247101
],
[
-1.5081439491281492,
-4.015890317694177,
-4.213714926332397
]
] |
[
true,
true,
true
] |
Ba2Pb2Rh2
|
BaPbRh
|
ABC
|
[
"Ba",
"Pb",
"Rh"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
56,
56,
45,
45,
82,
82
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm002351909"
] | null |
data/MD/4022/MD_7715717891336522053204022.json
|
data/MD/6374/MD_7148890791970823788886374.json
| null |
{"alex_mp_file_key": "22084", "alex_mp_id": "alex<agm002351909>", "alex_mp_split": "val", "chemical_system": "Ba-Pb-Rh", "dft_bulk_modulus": NaN, "hhi_score": 3379.406055662027, "ml_bulk_modulus": 29.54379272460937, "space_group": "C2/m", "hash": "7148890791970823788886374845818882348164836289971608799595392062245530244703140323641579188770209581203892422473758964645668360440976136822245284744754255", "id": "MD_7148890791970823788886374"}
|
{"dft_mag_density": -7.527199995199274e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7715717891336522053204022261179473812858874784286219704527418047236478590398100053068054904935897026493849645970354344758552466096897379221759619678694952", "id": "MD_7715717891336522053204022"}
|
PO_1001739954259716324997016
|
1001739954259716324997016442055539994260766210946732925255755725555256155736608250802881037583101942876191397884776139035435306458538746185907692419046629
| 2025-05-27T14:30:31
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.082722
|
CO_2161071229362275686817603
|
216107122936227568681760396279948321421311573589623665215476374646835839906116667101876896932929169171009621559585129829096175181161417286425758450907161
|
5985249587325019558296581268327847252702656521307907119330987888259031961834318869939296894565787962978750049562703476545394232720745130377149487063323197
|
[
[
-1.8504060689630115,
-3.8394834358404584,
-1.5467203364467874
],
[
-4.262116337472312,
0,
-1.5467203364467874
],
[
0,
0,
-6.64566793
]
] |
[
[
-3.0477386354768172,
-1.914388402955306,
-4.893038878173027
],
[
-0.4121126176651725,
-0.25886196630713715,
-5.510057387339043
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[
-1.6385430498434423,
-1.0292246768964006,
-2.1305264137422233
],
[
-4.070391384925172,
-2.556751413026213,
-2.0750343653612497
]
] |
[
true,
true,
true
] |
AuInSn2
|
AuInSn2
|
A2BC
|
[
"Au",
"In",
"Sn"
] |
[
0.25,
0.25,
0.5
] |
[
49,
50,
50,
79
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005110282"
] | null |
data/MD/6431/MD_4550565171300350222696431.json
|
data/MD/6005/MD_4038969997043719223416005.json
| null |
{"alex_mp_file_key": "2685", "alex_mp_id": "alex<agm005110282>", "alex_mp_split": "val", "chemical_system": "Au-In-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1468.4411137883303, "ml_bulk_modulus": 53.45067596435547, "space_group": "R3m", "hash": "4038969997043719223416005243484743948258981429747479212483462297243059822106227092538988938065846450705168491930034864357355847440098114902416466797184765", "id": "MD_4038969997043719223416005"}
|
{"dft_mag_density": -2.776963735499082e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "455056517130035022269643122852108734763019243491651089718987127328815518954805438106909508450308012990651895575951634348177062219003128558183283327470309", "id": "MD_4550565171300350222696431"}
|
PO_1001798216452998757014084
|
10017982164529987570140841152584210415386486708496704856553714164118511185592512366446848553707473245836119218836883915615044313347125590561713994684268215
| 2025-05-27T14:30:32
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.061362
|
CO_9011878391077142135621699
|
901187839107714213562169935022757275542387960729147351133260203036269672605563387631931570873690838677782247494766266318825968648073251107725168548637802
|
11306108940654037356312596820411193820570698262896922642282752509988975388443852341177241858453281671226067799861987141428164461542189162333175431426637101
|
[
[
5.00551306,
0,
3.064992773509637e-16
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[
-3.064992773509637e-16,
5.00551306,
3.064992773509637e-16
],
[
0,
0,
9.11800776
]
] |
[
[
2.50275653,
2.50275653,
3.064992773509637e-16
],
[
0,
0,
0
],
[
2.50275653,
2.50275653,
4.55900388
],
[
0,
0,
4.55900388
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[
-1.5324963867548185e-16,
2.50275653,
6.804099564798105
],
[
-1.5324963867548185e-16,
2.50275653,
2.3139081952018947
],
[
2.50275653,
0,
2.3139081952018947
],
[
2.50275653,
0,
6.804099564798105
]
] |
[
true,
true,
true
] |
DyLaSc4Tb2
|
DyLaSc4Tb2
|
A4B2CD
|
[
"Dy",
"La",
"Sc",
"Tb"
] |
[
0.125,
0.125,
0.5,
0.25
] |
[
57,
65,
65,
66,
21,
21,
21,
21
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004862869"
] | null |
data/MD/3723/MD_6984893748595184204643723.json
|
data/MD/0010/MD_1161026156896081249150010.json
| null |
{"alex_mp_file_key": "58765", "alex_mp_id": "alex<agm004862869>", "alex_mp_split": "val", "chemical_system": "Dy-La-Sc-Tb", "dft_bulk_modulus": NaN, "hhi_score": 3415.0537675073656, "ml_bulk_modulus": 55.7391242980957, "space_group": "P4/mmm", "hash": "11610261568960812491500102903045158271540965224789097513705195646648334797080097612470188721069437781363217812214088204262099265606862292432148628741294578", "id": "MD_1161026156896081249150010"}
|
{"dft_mag_density": 0.0003529323154398, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "6984893748595184204643723899889830170161967356951446777205480902473038050417383078126235791723731749511260308074958751141172114352884394009474532491333120", "id": "MD_6984893748595184204643723"}
|
PO_1001741071787122737040630
|
10017410717871227370406306620565120853128232374294540087899138170864555714843598880702576988371890922819980814543080853236711661396340564054852726989555444
| 2025-05-27T14:36:20
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.006758
|
CO_9308859075566937587393502
|
9308859075566937587393502561917348251643910582505291009440275495660554645251498542066807270179409379334287859578393327968070289587561825761118613059909933
|
518269260508623645741935935495840361422973740302272837984099530296962810603023820936738327799228171628704172602087518828836911382915070740824930191035031
|
[
[
3.99994859,
0,
2.449262118748734e-16
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[
-2.484634504564935e-16,
4.057716079925795,
-1.62302588507178
],
[
0,
0,
5.88384726
]
] |
[
[
1.999974295,
0.5662186116293021,
1.4155993363669321
],
[
-2.132233748974446e-16,
3.482201971146277,
2.821982487597494
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[
1.999974295,
1.73336951479735,
4.333585446379234
],
[
-1.4289411563280902e-16,
2.3336380045625806,
-0.049534606317383253
]
] |
[
true,
true,
true
] |
GaSiSmTb
|
GaSiSmTb
|
ABCD
|
[
"Ga",
"Si",
"Sm",
"Tb"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
65,
62,
31,
14
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005206166"
] | null |
data/MD/2416/MD_2225259291976217079852416.json
|
data/MD/8132/MD_1234946882738932152178132.json
| null |
{"alex_mp_file_key": "22024", "alex_mp_id": "alex<agm005206166>", "alex_mp_split": "val", "chemical_system": "Ga-Si-Sm-Tb", "dft_bulk_modulus": NaN, "hhi_score": 2749.5964014194765, "ml_bulk_modulus": 67.94142150878906, "space_group": "Amm2", "hash": "1234946882738932152178132122294281410548682575667013495090811210550785789829382877742547631588947739125348612834661709477034590991355304159210889343116656", "id": "MD_1234946882738932152178132"}
|
{"dft_mag_density": 2.1989828348109807e-08, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2225259291976217079852416318642262982498598410212706309599353502806573186321004576476870223760587360148402295066847563439089622006088279618383120516771663", "id": "MD_2225259291976217079852416"}
|
PO_1001784430407561851482807
|
10017844304075618514828076934663084338141579479375813377140526630684271907068618074332471731162914133676643412744121287744086803107016864365408931552485451
| 2025-07-10T08:46:22
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.08827
|
CO_8714510392674560790122683
|
8714510392674560790122683338636520285197741638114517043365452077021034953748932702807648147850192497397812978118290721721085005717629628505891743193018879
|
10626396070905219599731174940527759021280633869276293155932171312330161506047332362705635852805786927913616545893223178754077328134822012804075195131769436
|
[
[
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],
[
-3.858466067880433,
0,
-0.7535549404390353
],
[
0,
0,
-10.25512848
]
] |
[
[
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-9.8315258109196
],
[
-1.625750915751278,
-0.9624988012053425,
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],
[
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-3.0207882236589674,
-4.639329306191603
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[
-0.6117196459854038,
-0.3621584464325065,
-7.122909054686467
],
[
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-9.915103733121502
],
[
-3.6448909221609083,
-2.1578970733551324,
-1.8471346277565686
]
] |
[
true,
true,
true
] |
Cl2O2Sm2
|
ClOSm
|
ABC
|
[
"Cl",
"O",
"Sm"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
62,
62,
17,
17,
8,
8
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm002176258"
] | null |
data/MD/7559/MD_3002858751894914374847559.json
| null | null | null |
{"alex_mp_file_key": "65955", "alex_mp_id": "alex<agm002176258>", "alex_mp_split": "val", "chemical_system": "Cl-O-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 1.325190123529121e-05, "hhi_score": 2612.798817119265, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.1911392211914, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "3002858751894914374847559206796316082503939536771461632617060723857893522552035236745775200313927337747635552151974064340140974217183347255226961801793174", "id": "MD_3002858751894914374847559"}
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PO_1001739502308032119796559
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| 2025-07-10T08:46:24
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DS_2dgg8tui3p9x_0
| 1
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VASP
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PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.034819
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CO_2426296924848459563916054
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Cd4Er2LiTb
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Cd4Er2LiTb
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A4B2CD
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48
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[
1,
1,
1
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[
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data/MD/2215/MD_1151328556369561623072215.json
| null | null | null |
{"alex_mp_file_key": "15898", "alex_mp_id": "alex<agm004795763>", "alex_mp_split": "val", "chemical_system": "Cd-Er-Li-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 7.546493584729044e-07, "hhi_score": 2256.105078337925, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 43.96892929077149, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3m", "hash": "11513285563695616230722153054833277511262028388524479475685564134157613195690694757698168570131338713637023994613657218970743394307753905147414558803311563", "id": "MD_1151328556369561623072215"}
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PO_1001770429095369283425528
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| 2025-07-10T08:51:20
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DS_2dgg8tui3p9x_0
| 1
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VASP
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PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.044495
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CO_6602580259418814927910639
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true
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F2Li5O4P
|
F2Li5O4P
|
A5B4C2D
|
[
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| 3
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[
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1,
1
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[
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data/MD/9408/MD_9547068852517863784929408.json
| null | null | null |
{"alex_mp_file_key": "61123", "alex_mp_id": "alex<agm004680248>", "alex_mp_split": "val", "chemical_system": "F-Li-O-P", "dft_bulk_modulus": NaN, "dft_mag_density": 6.286114553761273e-05, "hhi_score": 2342.1827090612787, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 59.66893005371094, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "9547068852517863784929408024842243219380585356410512618206852210462474184177605989342984686386593332156673869688991084441631333791126015909374720916646854", "id": "MD_9547068852517863784929408"}
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PO_1001778451399285601359413
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| 2025-07-10T08:51:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.066293
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CO_2491104623896876279134437
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true
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CI3Ir2Sm6
|
CI3Ir2Sm6
|
A6B3C2D
|
[
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[
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53,
53,
53
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| 4
| 3
|
[
1,
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1
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[
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data/MD/0439/MD_5470622979840131585820439.json
| null | null | null |
{"alex_mp_file_key": "58335", "alex_mp_id": "alex<agm004647342>", "alex_mp_split": "val", "chemical_system": "C-I-Ir-Sm", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003876563583986, "hhi_score": 4840.342678136187, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 33.02999496459961, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5470622979840131585820439546129190427124471083181221034087900505825758912852694403390297491592922450744746377944180428981075284384615177267691831389255515", "id": "MD_5470622979840131585820439"}
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PO_1001746526856580938816054
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| 2025-07-10T08:56:20
|
DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.062892
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CO_2125685202705229091471149
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[
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true
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GaHf2Zr
|
GaHf2Zr
|
A2BC
|
[
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[
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[
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40,
31
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| 3
|
[
1,
1,
1
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[
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data/MD/6435/MD_4856740215869346185526435.json
| null | null | null |
{"alex_mp_file_key": "42775", "alex_mp_id": "alex<agm001206929>", "alex_mp_split": "val", "chemical_system": "Ga-Hf-Zr", "dft_bulk_modulus": NaN, "dft_mag_density": 2.8738908774081902e-06, "hhi_score": 2505.766449712025, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 118.86935424804688, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "485674021586934618552643526629331189381921693890672873707207198650329991650623915742138720639796495583403845904184923702353424683554812243240413448135756", "id": "MD_4856740215869346185526435"}
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PO_1001724824632509080253714
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| 2025-07-10T09:05:36
|
DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.008344
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CO_5381550414025834221008523
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[
true,
true,
true
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Dy3HgRh8
|
Dy3HgRh8
|
A8B3C
|
[
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[
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[
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45
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| 3
| 3
|
[
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1,
1
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[
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data/MD/2110/MD_7765364768440633095082110.json
| null | null | null |
{"alex_mp_file_key": "35705", "alex_mp_id": "alex<agm003587273>", "alex_mp_split": "val", "chemical_system": "Dy-Hg-Rh", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0001053760538048, "hhi_score": 5769.096043627682, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 160.20582580566406, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R3m", "hash": "7765364768440633095082110204522969751344366894631979947602482251731941367507852119380208849035972207692700801630943114189640477524547212350282747280855348", "id": "MD_7765364768440633095082110"}
|
PO_1001704608760663841155042
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| 2025-07-10T09:05:40
|
DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.007694
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CO_3092875398193907153696209
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[
true,
true,
true
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Cl6DyRb3
|
Cl6DyRb3
|
A6B3C
|
[
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[
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0.1,
0.3
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[
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66,
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17,
17,
17
] | 10
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/6603/MD_8892067223380653799196603.json
| null | null | null |
{"alex_mp_file_key": "60253", "alex_mp_id": "alex<agm002262171>", "alex_mp_split": "val", "chemical_system": "Cl-Dy-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": -0.0, "hhi_score": 3738.39043452296, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 7.636511325836182, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "R-3", "hash": "8892067223380653799196603222566080759139772785669729958786592279276289151069860969240349118024560819394059495648476166658401160599375356440000390893427371", "id": "MD_8892067223380653799196603"}
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PO_1001990669139651883436767
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| 2025-07-10T09:10:14
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DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.034312
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CO_1881143431279679757945067
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Al6Au8Y4
|
Al3Au4Y2
|
A4B3C2
|
[
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[
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13,
79,
79,
79,
79,
79,
79,
79,
79
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| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm003334423"
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data/MD/2432/MD_1399250514577072684972432.json
| null | null | null |
{"alex_mp_file_key": "14019", "alex_mp_id": "alex<agm003334423>", "alex_mp_split": "val", "chemical_system": "Al-Au-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -2.609826751891515e-07, "hhi_score": 1271.8255101972468, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 95.5566864013672, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmce", "hash": "1399250514577072684972432980391091151709733661939855561436087255201920215833453386400071136697441566319021603280228644664938096909999051739284587222688565", "id": "MD_1399250514577072684972432"}
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PO_1001960192041085349253643
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| 2025-07-10T08:51:22
|
DS_2dgg8tui3p9x_0
| 1
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VASP
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PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.074101
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CO_3381477965470452898876461
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true
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CdRhY2
|
CdRhY2
|
A2BC
|
[
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[
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[
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/0779/MD_1097465759718548438350779.json
| null | null | null |
{"alex_mp_file_key": "4126", "alex_mp_id": "alex<agm002750049>", "alex_mp_split": "val", "chemical_system": "Cd-Rh-Y", "dft_bulk_modulus": NaN, "dft_mag_density": -9.669645904352356e-06, "hhi_score": 3641.785860185049, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 79.76166534423828, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Fm-3m", "hash": "10974657597185484383507795798652863168796259758757518661386208632204840014481576856615327690711238900722678383247601262709956635116966394972364292652276559", "id": "MD_1097465759718548438350779"}
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PO_1001967825625890652681941
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| 2025-07-10T08:56:18
|
DS_2dgg8tui3p9x_0
| 1
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VASP
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PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.074666
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CO_4557898850985819561797008
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true
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Hg2In2Na8
|
HgInNa4
|
A4BC
|
[
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[
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80,
80
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/1233/MD_4074338511475923445091233.json
| null | null | null |
{"alex_mp_file_key": "19343", "alex_mp_id": "alex<agm003742102>", "alex_mp_split": "val", "chemical_system": "Hg-In-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0002529702560768, "hhi_score": 2203.0364969715893, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 16.31399917602539, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Immm", "hash": "4074338511475923445091233507058524409693429249877067036555314434907624798891868607890105688612392869949923216703517314079347433276247206735518061643566323", "id": "MD_4074338511475923445091233"}
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PO_1001902592121404108076900
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| 2025-07-10T08:56:20
|
DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.081647
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CO_3950004905346726021527368
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[
true,
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true
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HgI2O6
|
HgI2O6
|
A6B2C
|
[
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[
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[
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53,
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8,
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8,
8,
8
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| 3
| 3
|
[
1,
1,
1
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[
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data/MD/2888/MD_2650582509325308610532888.json
| null | null | null |
{"alex_mp_file_key": "4788", "alex_mp_id": "alex<agm003495942>", "alex_mp_split": "val", "chemical_system": "Hg-I-O", "dft_bulk_modulus": NaN, "dft_mag_density": -3.146290835902638e-05, "hhi_score": 3430.4616605220526, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 25.994741439819336, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "2650582509325308610532888860420892408534397200127595561635420337353303232240553149379161875611802485196595120351096487387198218616072828436171432152135137", "id": "MD_2650582509325308610532888"}
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PO_1001946733008909379336473
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| 2025-07-10T09:00:49
|
DS_2dgg8tui3p9x_0
| 1
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VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.051402
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CO_2586049011497368307375487
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2586049011497368307375487234186707189825297710218991169755456571270612230429699372342896762175097736544722926722296906440681781158021905067885836079479796
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[
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[
true,
true,
true
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AsPSm4Te2
|
AsPSm4Te2
|
A4B2CD
|
[
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[
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0.5,
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[
62,
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62,
52,
52,
33,
15
] | 8
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/3261/MD_7708204007790879568533261.json
| null | null | null |
{"alex_mp_file_key": "32025", "alex_mp_id": "alex<agm004832815>", "alex_mp_split": "val", "chemical_system": "As-P-Sm-Te", "dft_bulk_modulus": NaN, "dft_mag_density": -1.1395499370078158e-07, "hhi_score": 3711.652295845729, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 47.463958740234375, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2/m", "hash": "7708204007790879568533261264204582313626401054209129943318545239072336399450649901064834045984571948495936312907508946153813278633963228955563529837023459", "id": "MD_7708204007790879568533261"}
|
PO_1001950269760067253259072
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| 2025-07-10T09:05:36
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.097512
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CO_6518827392411700854126236
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6518827392411700854126236807306124588173842062061219031921273040465493541140366425773450564082268929993113791846081845490786241586541473499631545500773520
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] |
[
true,
true,
true
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K3O6Pd2Tl
|
K3O6Pd2Tl
|
A6B3C2D
|
[
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[
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[
19,
19,
19,
81,
46,
46,
8,
8,
8,
8,
8,
8
] | 12
| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm004625815"
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data/MD/4227/MD_1089871713905646877374227.json
| null | null | null |
{"alex_mp_file_key": "38881", "alex_mp_id": "alex<agm004625815>", "alex_mp_split": "val", "chemical_system": "K-O-Pd-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0110705650409805, "hhi_score": 6223.064350928591, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 69.85669708251953, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "10898717139056468773742278246247570656146242445071116687177447151657756363265277737955056637147756822139943246635371080121705626077309229756995170120458501", "id": "MD_1089871713905646877374227"}
|
PO_1001985166851959935554948
|
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| 2025-07-10T09:08:19
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.035076
|
CO_2482702778457411740239896
|
2482702778457411740239896025577761220392424668877061786582881936795583036889322321821283712271515846919415806103575710453308956277051657374734680776016333
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[
true,
true,
true
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Br6CsMoNa
|
Br6CsMoNa
|
A6BCD
|
[
"Br",
"Cs",
"Mo",
"Na"
] |
[
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
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[
55,
11,
42,
35,
35,
35,
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35,
35
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005085197"
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data/MD/6803/MD_6168635915814309640956803.json
| null | null | null |
{"alex_mp_file_key": "35911", "alex_mp_id": "alex<agm005085197>", "alex_mp_split": "val", "chemical_system": "Br-Cs-Mo-Na", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0053769422190963, "hhi_score": 6325.301701599256, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 8.648931503295898, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P312", "hash": "6168635915814309640956803889282114099594324025803528544168216387744426341506649051433655437344213054132665406779146555123466536888063940451229225244194021", "id": "MD_6168635915814309640956803"}
|
PO_1001916728048226942011499
|
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| 2025-05-27T14:13:50
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.045977
|
CO_3180416563452623729404842
|
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[
true,
true,
true
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CeEr2Se6Y
|
CeEr2Se6Y
|
A6B2CD
|
[
"Ce",
"Er",
"Se",
"Y"
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[
0.1,
0.2,
0.6,
0.1
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[
58,
39,
68,
68,
34,
34,
34,
34,
34,
34
] | 10
| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm004957650"
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data/MD/0710/MD_7451687586852978722610710.json
|
data/MD/6489/MD_8789676265476006491686489.json
| null |
{"alex_mp_file_key": "39734", "alex_mp_id": "alex<agm004957650>", "alex_mp_split": "val", "chemical_system": "Ce-Er-Se-Y", "dft_bulk_modulus": NaN, "hhi_score": 2509.0764353238847, "ml_bulk_modulus": 39.39821243286133, "space_group": "R3", "hash": "8789676265476006491686489152084209495700358464542834211438061416446934882235724994074775429776724347054589509222790978904790272943762428436577901304424679", "id": "MD_8789676265476006491686489"}
|
{"dft_mag_density": 0.0033821567246699, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7451687586852978722610710605434413619756323164861149514619540737719157710158994103479269011292464569903893234458326438231543543120807586212077696561885302", "id": "MD_7451687586852978722610710"}
|
PO_1001952796730943627194758
|
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| 2025-05-27T14:13:50
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.09167
|
CO_5883805636035965390312042
|
5883805636035965390312042203987131022380962315202470863454717281376662279895994466413670231890359335719544725906186013704873900628259854462486191426919203
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[
true,
true,
true
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Er2Pr2Tb2Tm
|
Er2Pr2Tb2Tm
|
A2B2C2D
|
[
"Er",
"Pr",
"Tb",
"Tm"
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[
0.2857142857142857,
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0.2857142857142857,
0.14285714285714285
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[
65,
65,
59,
59,
68,
68,
69
] | 7
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004557384"
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data/MD/5184/MD_9281229977160469381715184.json
|
data/MD/0613/MD_2318514412694380699750613.json
| null |
{"alex_mp_file_key": "28565", "alex_mp_id": "alex<agm004557384>", "alex_mp_split": "val", "chemical_system": "Er-Pr-Tb-Tm", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 35.17168045043945, "space_group": "C2/m", "hash": "2318514412694380699750613408033360359675509632450537353027448698464772390391554225134549811917240736553549259353105044098959623515660939297621418415038739", "id": "MD_2318514412694380699750613"}
|
{"dft_mag_density": 0.0002944657770426, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9281229977160469381715184129892144498616419213022863930556510500468259560516963529430275615202108460952677740924085518762845860447636429940152885693215775", "id": "MD_9281229977160469381715184"}
|
PO_1001925057464471391359830
|
10019250574644713913598302320222016909474918537270347233415952231589275447182006399330665929767056000309192358228043918375130522110803069974974510425349720
| 2025-05-27T14:24:50
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.038888
|
CO_1113593574745680366761670
|
11135935747456803667616706334841554355923555152620733031328409235392982332494634766997833051046982203306080779632714842757743281395432607356938578995369859
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[
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] |
[
true,
true,
true
] |
Er13La3
|
Er13La3
|
A13B3
|
[
"Er",
"La"
] |
[
0.8125,
0.1875
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[
57,
57,
57,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68
] | 16
| 2
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003289349"
] | null |
data/MD/3857/MD_7359491903505780563343857.json
|
data/MD/4648/MD_5191352423123612493794648.json
| null |
{"alex_mp_file_key": "35437", "alex_mp_id": "alex<agm003289349>", "alex_mp_split": "val", "chemical_system": "Er-La", "dft_bulk_modulus": NaN, "hhi_score": 3100.0, "ml_bulk_modulus": 58.28595733642578, "space_group": "Amm2", "hash": "519135242312361249379464807723260311562561419061404747011183171105016350827023323748847963203506210111727354066870796017752318181961377019956241877511808", "id": "MD_5191352423123612493794648"}
|
{"dft_mag_density": -0.0001642039319598, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "7359491903505780563343857645631218228317381615023367629748819676937507713619138493613661740378623727995669516506221739005521329193711568216734459270253552", "id": "MD_7359491903505780563343857"}
|
PO_1001959217447114406576683
|
10019592174471144065766836901717706816815269946610386788381911558497231036400787148589765277111695666148538396759335027835757232054919715983773881369069670
| 2025-05-27T14:24:50
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.056504
|
CO_3105409824306367817461443
|
3105409824306367817461443152103436644512430681125557513999538911814695949250634456643805823395478822902515590495864883646636079836518075760764231787504609
|
2476250585409233990180792013480430680694172122523531973336312771170313133891352843206074633732385443882334296133595105947535383687713847933469247816243305
|
[
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[
-2.133907115,
1.232011847270908,
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]
] |
[
true,
true,
true
] |
Ca2Ni6Sn4
|
CaNi3Sn2
|
A3B2C
|
[
"Ca",
"Ni",
"Sn"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
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[
20,
20,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm002203810"
] | null |
data/MD/4450/MD_5155887579412738954274450.json
|
data/MD/0217/MD_1085754275143480165910217.json
| null |
{"alex_mp_file_key": "25780", "alex_mp_id": "alex<agm002203810>", "alex_mp_split": "val", "chemical_system": "Ca-Ni-Sn", "dft_bulk_modulus": NaN, "hhi_score": 1552.343785481754, "ml_bulk_modulus": 94.03661346435548, "space_group": "P6_3/mmc", "hash": "10857542751434801659102176717204464450480288908708835516323039941930249422234449359910633732592193244583081107294608854522347532213307057710985071884211017", "id": "MD_1085754275143480165910217"}
|
{"dft_mag_density": 0.0002389431991131, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "5155887579412738954274450036405487358867956096112870578875207426244202169651208885685279941464477841452833299830284671443352916561425345282299256037793124", "id": "MD_5155887579412738954274450"}
|
PO_1001936881692712381473579
|
10019368816927123814735799037301581485758434720545385201153706531513915864115849299970023289320926416370356937080516167357457846110565460695310056185765940
| 2025-05-27T14:24:51
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072552
|
CO_6105636359890695404279355
|
6105636359890695404279355762357920554135872500730031990381116598851570932529056705916426510783005875505368989380936191220984652129962732607622469346555471
|
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|
[
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[
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[
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[
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5.273322876800444,
11.84793991825798
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[
4.921558056687841,
3.57066885685007,
8.01709354642377
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[
0,
0,
0
],
[
3.7057473827532728,
4.592585785488681,
10.318889623518048
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[
6.701253309904759,
5.726306926065964,
7.989310760369703
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[
6.702747318366048,
2.1063657669398257,
9.596765511647021
],
[
3.1418628034709224,
1.4150307876341761,
8.044876332477838
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[
3.140368795009634,
5.034971946760314,
6.437421581200517
],
[
6.13736873062241,
2.548751928211459,
5.7152974693294905
]
] |
[
true,
true,
true
] |
AlI6Rb2Tl
|
AlI6Rb2Tl
|
A6B2CD
|
[
"Al",
"I",
"Rb",
"Tl"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
37,
37,
13,
81,
53,
53,
53,
53,
53,
53
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004961860"
] | null |
data/MD/5492/MD_1176978310873423320455492.json
|
data/MD/4648/MD_5064269778237400113974648.json
| null |
{"alex_mp_file_key": "56457", "alex_mp_id": "alex<agm004961860>", "alex_mp_split": "val", "chemical_system": "Al-I-Rb-Tl", "dft_bulk_modulus": NaN, "hhi_score": 5186.726769519362, "ml_bulk_modulus": 7.162187576293945, "space_group": "R-3", "hash": "5064269778237400113974648178512597055818313076900804024465115652755015294358457816087051380616005997196713564512261019542183112915610902108807563475136915", "id": "MD_5064269778237400113974648"}
|
{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}
|
PO_1001997580012687418906289
|
10019975800126874189062897187127598176695864207492387888789193414248278937639355900690017622025551186063190490917983626997658473070327262908902882736020491
| 2025-05-27T14:24:51
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.025858
|
CO_5727947967588567069646926
|
5727947967588567069646926936520458695693835180598831355983253466961946810737235421368177939467735195042842112417438365704828891945914795795570977762198845
|
6774420591652898498389422363133144717076300080091448444667014987769098115724556796538808725906310962324067381581444087351144595906700158777743909337630826
|
[
[
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],
[
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0,
-3.360149091662997
],
[
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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-9.502386326809473
],
[
-3.01877181141253,
-4.364873120645851,
-9.124254435289505
]
] |
[
true,
true,
true
] |
Cl6CsHoNa2
|
Cl6CsHoNa2
|
A6B2CD
|
[
"Cl",
"Cs",
"Ho",
"Na"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
55,
11,
11,
67,
17,
17,
17,
17,
17,
17
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004962967"
] | null |
data/MD/8883/MD_2593927557801106610078883.json
|
data/MD/3144/MD_1100714016664764371643144.json
| null |
{"alex_mp_file_key": "35412", "alex_mp_id": "alex<agm004962967>", "alex_mp_split": "val", "chemical_system": "Cl-Cs-Ho-Na", "dft_bulk_modulus": NaN, "hhi_score": 2966.1898787613504, "ml_bulk_modulus": 11.50045394897461, "space_group": "R3", "hash": "11007140166647643716431446853745941949233334798769249952231434432006278267310539942237506834450386732085910450446827531247148422244529028346561197677406765", "id": "MD_1100714016664764371643144"}
|
{"dft_mag_density": 1.1236577132080038e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2593927557801106610078883453067551714215736247419551707973337791197536366900428518173534207091018856302127169077376603177471135802814707498629581141839197", "id": "MD_2593927557801106610078883"}
|
PO_1001939719135838425761404
|
1001939719135838425761404648673734760710973051508576253052589809164554150233248196937964453524700694308797424985419184863111197582927644900350833397416938
| 2025-05-27T14:36:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.011109
|
CO_2835337538435308950981761
|
2835337538435308950981761648086820272725043562751536808260726718130968555501881525863155334925460882807602814749280241696329928084724241135694689468387063
|
190012894196078277653997736334801464747912153517873465369865992885073733740422215006269878126178183607713723669098447385154304245903738487100153172359747
|
[
[
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0,
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[
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7.21752303,
4.419458238230903e-16
],
[
0,
0,
9.79090322
]
] |
[
[
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3.608761515,
4.89545161
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[
3.4118832895104214,
0,
-0.07829509571520438
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3.482225336675934,
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[
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2.463039069677203
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[
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3.608761515,
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[
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0,
4.817156514284796
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[
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1.1428275766610907,
4.437928720644911
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[
1.9420673739086975,
2.465933938338909,
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[
1.4698159156017232,
6.07469545333891,
5.1963843079246805
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4.75158909166109,
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1.7778635778877798,
0.7719532298951828
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1.83089793711222,
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1.0471701013916037,
5.4396594521122195,
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[
4.459053390902026,
5.38662509288778,
3.888613092959205
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[
2.602849062431152,
0.642448325203269,
2.7661014350116147
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[
6.014732351941574,
2.9663131897967308,
7.583257949296411
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[
4.22091751658969,
6.57507470479673,
6.8682115935579775
],
[
0.8090342270792689,
4.251209840203269,
2.0510550792731816
]
] |
[
true,
true,
true
] |
Bi2Cs2F12Rb4
|
BiCsF6Rb2
|
A6B2CD
|
[
"Bi",
"Cs",
"F",
"Rb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
55,
55,
37,
37,
37,
37,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004957075"
] | null |
data/MD/5492/MD_1176978310873423320455492.json
|
data/MD/6514/MD_1993247943889153869796514.json
| null |
{"alex_mp_file_key": "7229", "alex_mp_id": "alex<agm004957075>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-F-Rb", "dft_bulk_modulus": NaN, "hhi_score": 5181.6413982399445, "ml_bulk_modulus": 20.169301986694336, "space_group": "P2_1/c", "hash": "199324794388915386979651415078433417025823113882366233270993925501726296748310284557558762005263728167822907850951621931023185250058074828346913867387779", "id": "MD_1993247943889153869796514"}
|
{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}
|
PO_1002099640235986517771208
|
10020996402359865177712087894346855783286785352785003092620070046719448315093175497317805178924181529479749353123303875735026036195988528865990365289872643
| 2025-07-10T08:51:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.028286
|
CO_2530949280362735573119593
|
2530949280362735573119593683071337778372581849505771986095836267262795102833232552593202720917815474447400417558930805664840220441193239020884402756085760
|
10648587164347481209447982030306216788287369009153012979146064032556418142921099048239781141948279725683852806851723514046389528577441288889546419623112932
|
[
[
4.85595158,
0,
2.973412779630766e-16
],
[
-3.394145966609083e-16,
5.54306101803756,
-2.374995188456457
],
[
0,
0,
7.65604237
]
] |
[
[
2.4279757899999996,
5.347264360587182,
4.824072437248699
],
[
-2.3241940938395115e-16,
3.7956970049776086,
1.2028303546783854
],
[
-1.312032240072894e-16,
2.142711255173952,
5.000927700611838
],
[
2.42797579,
1.3961004026387411,
3.258393773536106
]
] |
[
true,
true,
true
] |
BiCsPbRb
|
BiCsPbRb
|
ABCD
|
[
"Bi",
"Cs",
"Pb",
"Rb"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
55,
37,
83,
82
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005217342"
] | null |
data/MD/9588/MD_1087037461278767678159588.json
| null | null | null |
{"alex_mp_file_key": "37051", "alex_mp_id": "alex<agm005217342>", "alex_mp_split": "val", "chemical_system": "Bi-Cs-Pb-Rb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0016262572593082, "hhi_score": 4628.579321237376, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 11.826809883117676, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Amm2", "hash": "1087037461278767678159588347885409000358677427052765834034009945903838351692415514337793221199279363585157772086035553233532370461581696825953413289686173", "id": "MD_1087037461278767678159588"}
|
PO_1002071501504961285195325
|
10020715015049612851953256811937797661724370387721969678801830030660960001997510219757234866460876025541406692499439952274335050886299685211896853235673819
| 2025-07-10T08:51:21
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.083854
|
CO_6734764506300603663131132
|
6734764506300603663131132089329908209679858275628599738791505909930882621288961982320073179211633699270498499298368011526814483812488175447609401574856471
|
7388649354987254139928904280334541400367254030926707740376392433292286865093462732831116165188868915712836060575136635156750026379553097242398773349128181
|
[
[
3.57777828,
0,
2.1907573593304615e-16
],
[
-2.7920680614131695e-16,
4.559793180135066,
2.632597820000001
],
[
2.7920680614131695e-16,
-4.559793180135066,
2.632597819999999
]
] |
[
[
2.9882789512504164,
-1.5199310600450218,
2.6325978199999995
],
[
1.1913301501190598,
1.519931060045022,
2.6325978200000004
],
[
2.97594742285274,
-2.0561041740748074e-49,
1.822242242913712e-16
]
] |
[
true,
true,
true
] |
EuLiMg
|
EuLiMg
|
ABC
|
[
"Eu",
"Li",
"Mg"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
3,
63,
12
] | 3
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm001270021"
] | null |
data/MD/7534/MD_1029890688478518490447534.json
| null | null | null |
{"alex_mp_file_key": "44293", "alex_mp_id": "alex<agm001270021>", "alex_mp_split": "val", "chemical_system": "Eu-Li-Mg", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0888353768486034, "hhi_score": 2796.752906500737, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 37.49226379394531, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P-6m2", "hash": "10298906884785184904475344045457002685903206809278042134473837441058328726360356674675750144522066325600388230897712685390167038622673051952502029847675986", "id": "MD_1029890688478518490447534"}
|
PO_1002026789021265804417184
|
10020267890212658044171844053682510843121826293909945035600779562842057417980356533272389912891243279070171072302426199241326326816030162364421905359720751
| 2025-05-27T14:08:14
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.040223
|
CO_8251805926228348374421108
|
8251805926228348374421108082151432348078843266748145729984962503609084513311961190951535767883969749275872546226339148215792449356775880454487786791234247
|
70428766933477444234467845632538267443894500245985641363406629286097354150442158804615596989446707042816986353557578799952929175879235356322339900781171
|
[
[
3.69731468,
0,
2.26395229415126e-16
],
[
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7.753353715904763,
4.476400855000001
],
[
4.747559905420003e-16,
-7.753353715904763,
4.476400854999998
]
] |
[
[
1.8486573400000004,
-5.5217482491671825,
3.1879828380540163
],
[
1.8486573399999995,
5.521748249167183,
3.1879828380540194
],
[
1.84865734,
1.5600242237117155e-16,
2.5768360338919636
],
[
3.1868969426449096e-33,
-4.3052059486800467e-16,
5.5426113183119705
],
[
2.939178161039045e-16,
-4.800042204961324,
6.1814960508440135
],
[
1.808381744380959e-16,
-2.953311510943439,
1.7050951958440146
],
[
0,
0,
0
],
[
1.84865734,
-2.584451238634921,
4.476400855
],
[
1.84865734,
2.584451238634921,
4.476400855
]
] |
[
true,
true,
true
] |
Er3Ho3In2Tl
|
Er3Ho3In2Tl
|
A3B3C2D
|
[
"Er",
"Ho",
"In",
"Tl"
] |
[
0.3333333333333333,
0.3333333333333333,
0.2222222222222222,
0.1111111111111111
] |
[
67,
67,
67,
68,
68,
68,
81,
49,
49
] | 9
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004505021"
] | null |
data/MD/3963/MD_1019230611438764532223963.json
|
data/MD/7999/MD_1689714369180141696997999.json
| null |
{"alex_mp_file_key": "57850", "alex_mp_id": "alex<agm004505021>", "alex_mp_split": "val", "chemical_system": "Er-Ho-In-Tl", "dft_bulk_modulus": NaN, "hhi_score": 3409.1762609433563, "ml_bulk_modulus": 56.457218170166016, "space_group": "P-62m", "hash": "168971436918014169699799906388094624159098456446349448978703896403982803704340983142432808292237603821454165193143248870872187890734188194154463477268236", "id": "MD_1689714369180141696997999"}
|
{"dft_mag_density": 0.0062914731655182, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "10192306114387645322239638779456972225829609251234620949612828062344467382846746238767068887385035984852859167311957223882810130822177792905483843830608299", "id": "MD_1019230611438764532223963"}
|
PO_1002078586297256521206479
|
10020785862972565212064791429135493746898274008261536001183439605068446266779977337662209759452390036931303331376260492151697244257369026877383642152132748
| 2025-05-27T14:13:49
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.041331
|
CO_5984336289073910085628142
|
5984336289073910085628142329219842928688478916680975435301021406608446766146990615967318714300582399762850477333503173373328532099746504251346285142297334
|
1461978380308769239554557740131749433754185216221292640793732022367640800777371852309083103400166115075464406676721718261981191399196071138363604466816077
|
[
[
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[
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0,
-1.3476584563264502
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[
0,
0,
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]
] |
[
[
0,
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0
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[
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[
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[
-4.4032732021448355,
-2.6667763466977488,
-3.4493780751328043
]
] |
[
true,
true,
true
] |
Au4BaCa2Tb
|
Au4BaCa2Tb
|
A4B2CD
|
[
"Au",
"Ba",
"Ca",
"Tb"
] |
[
0.5,
0.125,
0.25,
0.125
] |
[
56,
20,
20,
65,
79,
79,
79,
79
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004804487"
] | null |
data/MD/9008/MD_3920698512647997113249008.json
|
data/MD/0216/MD_9599133679779556880100216.json
| null |
{"alex_mp_file_key": "66945", "alex_mp_id": "alex<agm004804487>", "alex_mp_split": "val", "chemical_system": "Au-Ba-Ca-Tb", "dft_bulk_modulus": NaN, "hhi_score": 1474.4124132445022, "ml_bulk_modulus": 44.24528503417969, "space_group": "R-3m", "hash": "9599133679779556880100216136290578015157225723747043408682192142283896003983608156411756224598906823896225546278942278813122048648771198327838427207486588", "id": "MD_9599133679779556880100216"}
|
{"dft_mag_density": 0.0001759595494263, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "3920698512647997113249008267142800399796415239218962626924513904635401713692192395373334613152266526659618159117016760453226427949025158074710814838502497", "id": "MD_3920698512647997113249008"}
|
PO_1002096140368745330288855
|
10020961403687453302888553757591827662420059553873605789063731813081001153780615039312162822443095247536141731328368500204599166386511917953544461711758321
| 2025-05-27T14:30:30
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.065525
|
CO_5980647182806875618398683
|
5980647182806875618398683914265793089174471984711417408766392134139152430030582616392393879054704938006802682130450649372266395600172400966342181803645135
|
2832385052900059768818238187029910212415300458385038499100870593066036528595470091881526893563742003067816455721273671269029981598608386758261433596295591
|
[
[
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1.945435540154651
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[
4.3541838848995535,
0,
-1.945435540154651
],
[
-0.8692144247794277,
4.266542345655829,
3.899948759845349
]
] |
[
[
1.3058495774197452,
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2.92269215
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[
2.6116991548394908,
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3.107851658608294e-17
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[
3.0483343074798084,
1.0666355864139574,
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[
0,
0,
0
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[
2.1970204615099176,
0.024397881080245223,
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[
3.8996481534497,
2.10887329174767,
2.8826278413396307
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[
3.491621707552316,
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1.969402033123687
],
[
0.8625621773472371,
1.056008696066515,
1.9305467267216618
]
] |
[
true,
true,
true
] |
CeN4TmZr2
|
CeN4TmZr2
|
A4B2CD
|
[
"Ce",
"N",
"Tm",
"Zr"
] |
[
0.125,
0.5,
0.125,
0.25
] |
[
58,
69,
40,
40,
7,
7,
7,
7
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004847616"
] | null |
data/MD/6805/MD_1170185981189451855776805.json
|
data/MD/2318/MD_2771612990344151054452318.json
| null |
{"alex_mp_file_key": "39320", "alex_mp_id": "alex<agm004847616>", "alex_mp_split": "val", "chemical_system": "Ce-N-Tm-Zr", "dft_bulk_modulus": NaN, "hhi_score": 2667.337243644816, "ml_bulk_modulus": 180.16802978515625, "space_group": "I-4m2", "hash": "277161299034415105445231878549205329684934289319281612650872278057791786411763138312596734001363113492522742518026924757768801303282166935528576098768639", "id": "MD_2771612990344151054452318"}
|
{"dft_mag_density": 0.0001378864627087, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11701859811894518557768056430287628280216357490909817253188444698919086641231877214578289935739497375347551245541854092817468258202405497772616864781421234", "id": "MD_1170185981189451855776805"}
|
PO_1002050238808943791979135
|
10020502388089437919791353550364911946956732954506235282173777816102216822595724778153316386208114344233245559175332813658310680572717877038360518152253581
| 2025-05-27T14:36:19
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.099113
|
CO_1049948007577932142405818
|
10499480075779321424058184979163511888350892354241983099787469906426237736565314029135213340933129162561880139697452533796755649774815194117688892389009710
|
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|
[
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0,
2.4734549661992307
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[
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6.428485177376211,
-2.5305754604370594
],
[
0.9721230580106301,
-6.428485177376211,
-7.08665544956294
]
] |
[
[
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0.7324788294505216,
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[
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[
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[
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3.549055517920689,
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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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4.2840929487566575,
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[
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0.5475541320197873,
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[
-2.336881994227359,
-0.5475541320197869,
-6.083238409788792
],
[
-4.991216869767767,
-4.284092948756657,
-3.3756211018386884
]
] |
[
true,
true,
true
] |
Bi4In2Li2Sr4
|
Bi2InLiSr2
|
A2B2CD
|
[
"Bi",
"In",
"Li",
"Sr"
] |
[
0.3333333333333333,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333
] |
[
38,
38,
38,
38,
3,
3,
49,
49,
83,
83,
83,
83
] | 12
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004756129"
] | null |
data/MD/2011/MD_2752011887487410781482011.json
|
data/MD/0495/MD_2350854368071482056460495.json
| null |
{"alex_mp_file_key": "24518", "alex_mp_id": "alex<agm004756129>", "alex_mp_split": "val", "chemical_system": "Bi-In-Li-Sr", "dft_bulk_modulus": NaN, "hhi_score": 4604.836523675876, "ml_bulk_modulus": 30.672510147094727, "space_group": "Ibam", "hash": "2350854368071482056460495248883974780237088686538446924654464448748504044841082800435232057437256808243108028466379287197837536258418545449023044145462952", "id": "MD_2350854368071482056460495"}
|
{"dft_mag_density": -7.787551786319087e-09, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "275201188748741078148201112830274414047228413337171044551814126291104201341580576968449420842484339870461565437729365312152034973418132859802952829589774", "id": "MD_2752011887487410781482011"}
|
PO_1002202470678803868042194
|
10022024706788038680421944630345484992599173884532704107637727358779995527552082207815590361263652314376257513150327991351576162232155261586848000996383224
| 2025-05-27T14:08:12
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.041337
|
CO_3833712923506370082390796
|
3833712923506370082390796824700279380873723671522314611875217384680071885595362479442135667248034127168662241685879934664190935338809560877325641516263952
|
11506486689821651816897125697753055047141327726583184043991477833733418872752237341670583560348204005084908928747333630772063044602612399817795704434602887
|
[
[
0.46243343291120176,
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1.423783961662458
],
[
4.383681250565001,
0,
-1.423783961662458
],
[
-0.46243343291120176,
4.359222020806131,
6.036555058337543
]
] |
[
[
0,
0,
0
],
[
3.1721525796959504,
1.089805505201533,
2.3063855483375417
],
[
1.2115286708690505,
-1.089805505201533,
3.7301695099999996
],
[
2.894745065185718,
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1.4522769512879703
],
[
1.4889361853792824,
1.6552392780836716,
4.584278107049571
]
] |
[
true,
true,
true
] |
BaHg2LiMg
|
BaHg2LiMg
|
A2BCD
|
[
"Ba",
"Hg",
"Li",
"Mg"
] |
[
0.2,
0.4,
0.2,
0.2
] |
[
56,
3,
12,
80,
80
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005010713"
] | null |
data/MD/3841/MD_8826751698922299739793841.json
|
data/MD/4692/MD_1090174420258729548404692.json
| null |
{"alex_mp_file_key": "62068", "alex_mp_id": "alex<agm005010713>", "alex_mp_split": "val", "chemical_system": "Ba-Hg-Li-Mg", "dft_bulk_modulus": NaN, "hhi_score": 2809.664538844025, "ml_bulk_modulus": 32.85558319091797, "space_group": "I-4m2", "hash": "10901744202587295484046923688957873190630250825331403430842464943096364833133795169401269768068645467143749326584608962307610238302737447765357050517621312", "id": "MD_1090174420258729548404692"}
|
{"dft_mag_density": 0.0005627410789106, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "8826751698922299739793841201686058595266750962494856698176339293540695293413546410098652550338124775882923870088221471450881037309752667588051302195190924", "id": "MD_8826751698922299739793841"}
|
PO_1002298212738857563226149
|
10022982127388575632261499313409957640566084721397327684349907196822662901173705685261910601151862607765368792697457728587485745735873121606537862810077299
| 2025-05-27T14:24:51
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.032549
|
CO_6194185732808322466234247
|
6194185732808322466234247284304764462441390037738634030288644584449979888142207134263693047977470555412396354355492491079586867524729348776474818026350903
|
13267714598680819301451915095182345949276345366203269314066474731383390934217724937537429109124706376400884398836763069255301655999691238927107885345115909
|
[
[
1.4122354605944374,
3.9944050832737354,
2.4460635700000006
],
[
1.4122354605944374,
3.9944050832737354,
-2.4460635699999997
],
[
-2.8244709211888743,
3.9944050832737354,
0
]
] |
[
[
-2.220446049250313e-16,
2.995803812455301,
7.651798239471929e-16
],
[
4.440892098500626e-16,
8.987411437365905,
1.159746029211206e-15
],
[
0,
0,
0
],
[
2.220446049250313e-16,
5.991607624910603,
1.4313136387222868e-15
]
] |
[
true,
true,
true
] |
DyIrTmZn
|
DyIrTmZn
|
ABCD
|
[
"Dy",
"Ir",
"Tm",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
66,
69,
30,
77
] | 4
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm001367987"
] | null |
data/MD/2545/MD_1269401229571719534762545.json
|
data/MD/3718/MD_8610553281060908398663718.json
| null |
{"alex_mp_file_key": "62457", "alex_mp_id": "alex<agm001367987>", "alex_mp_split": "val", "chemical_system": "Dy-Ir-Tm-Zn", "dft_bulk_modulus": NaN, "hhi_score": 4924.620270990635, "ml_bulk_modulus": 101.24625396728516, "space_group": "F-43m", "hash": "861055328106090839866371877054678944454713427347841718478261844011918649968924902752456967073258068765299014592316390820247979561294079403092764489765232", "id": "MD_8610553281060908398663718"}
|
{"dft_mag_density": 0.0001124398241075, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12694012295717195347625450961289544276846029592893134536569399436126816249821350729288626371829089308750833689408217651447568134091565510409680987643796766", "id": "MD_1269401229571719534762545"}
|
PO_1002235478031721621866275
|
10022354780317216218662757953719041900657993853924562021674769406851381403044907396537004071977830105028792533477780946261147034820117777740193623443839558
| 2025-05-27T14:24:51
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.075816
|
CO_7100649868402505643561668
|
7100649868402505643561668888450025712544327091935496682548444759853891110076215148558164750281253645314900147349168778421859746291597781396430180062064063
|
8856470866633277623583365004529546089647304304134642985895086409884478523691929728301947565270277124411509192621580748639109816008686476220838642498147360
|
[
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0,
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[
-1.5761303089673746,
8.730390949814577,
5.432240865580235e-16
],
[
0,
0,
13.03843277
]
] |
[
[
1.5761303107835205,
6.624319978054989,
11.171944480978416
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[
1.6015505444180385e-8,
2.149168459379438,
9.201702993573885
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[
2.4910481478749497e-10,
2.1060709717595874,
4.652728095978416
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[
1.5761302950171197,
6.581222490435139,
2.682486608573886
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[
1.5761303100922393,
0.779842520807825,
11.536269324042209
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[
9.403859182214764e-10,
7.950548429006752,
5.01705293904221
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[
1.5761303104638988,
3.922063703918989,
6.9473144192754335
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[
5.687260694693922e-10,
4.808327245895588,
0.4280980342754339
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[
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7.527649077132919,
0.46355670411508754
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[
1.5761303261981594,
3.6934274240102227,
11.312651727055409
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[
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8.08394539786745,
9.086437380592338
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[
6.063893887891159e-10,
5.126754461772374,
9.117605102207385
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[
1.576130310787968,
6.661925264032221,
7.097959167656737
],
[
1.5761303259035624,
1.2027418726816577,
6.982773089115088
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[
-1.516553419779051e-8,
5.036963525804355,
4.7934353420554086
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[
1.5761303258377641,
0.6464455519471287,
2.567220995592339
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[
1.576130310426236,
3.603636488042203,
2.5983887172073854
],
[
2.4465686139175923e-10,
2.0684656857823565,
0.5787427826567367
]
] |
[
true,
true,
true
] |
Ag10Cd4Ga2In2
|
Ag5Cd2GaIn
|
A5B2CD
|
[
"Ag",
"Cd",
"Ga",
"In"
] |
[
0.5555555555555556,
0.2222222222222222,
0.1111111111111111,
0.1111111111111111
] |
[
48,
48,
48,
48,
49,
49,
31,
31,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 18
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005154810"
] | null |
data/MD/2080/MD_1300821020914423802032080.json
|
data/MD/5612/MD_5517922249643467711335612.json
| null |
{"alex_mp_file_key": "34389", "alex_mp_id": "alex<agm005154810>", "alex_mp_split": "val", "chemical_system": "Ag-Cd-Ga-In", "dft_bulk_modulus": NaN, "hhi_score": 1485.6643378756703, "ml_bulk_modulus": 41.22183609008789, "space_group": "Cmc2_1", "hash": "5517922249643467711335612751483383727580912843438768955747119514175739244255164867751459315075163951604606387659390177248893970648025916702689321563793958", "id": "MD_5517922249643467711335612"}
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{"dft_mag_density": 0.0001127188436273, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "13008210209144238020320806840699384413147444663592410084605788225398818872650643723045525058017402304738851229148264061567618331068817819977678490590217669", "id": "MD_1300821020914423802032080"}
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PO_1002290139948643393059370
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| 2025-05-27T14:30:29
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DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.058591
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CO_5693302574969908443338279
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[
true,
true,
true
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Ge2K2Sm2Te6
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GeKSmTe3
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A3BCD
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[
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62,
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32,
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52
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| 4
| 3
|
[
1,
1,
1
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[
"alex_mp_val_agm005031496"
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data/MD/0448/MD_9774250047893772607960448.json
|
data/MD/6258/MD_4927136258214283773646258.json
| null |
{"alex_mp_file_key": "17596", "alex_mp_id": "alex<agm005031496>", "alex_mp_split": "val", "chemical_system": "Ge-K-Sm-Te", "dft_bulk_modulus": NaN, "hhi_score": 4281.853061172591, "ml_bulk_modulus": 23.14051818847656, "space_group": "P2_1/m", "hash": "4927136258214283773646258622793671502930431662048564184096949450343551981813022708753790839753902392962523107018811655479936707553052719796288582157595560", "id": "MD_4927136258214283773646258"}
|
{"dft_mag_density": -1.2111387114311914e-05, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "9774250047893772607960448556409609223105991081001550499011570562698869307556219562277463708674971949896455065063301441141902324186086979603124176044344525", "id": "MD_9774250047893772607960448"}
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PO_1002293793504815841971817
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| 2025-05-27T14:36:20
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.021665
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CO_2340693982879762186819558
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[
true,
true,
true
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Ag4Cl12K4
|
AgCl3K
|
A3BC
|
[
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"Cl",
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[
0.2,
0.6,
0.2
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[
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47,
47,
47,
47,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
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| 3
|
[
1,
1,
1
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[
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data/MD/5492/MD_1176978310873423320455492.json
|
data/MD/0387/MD_9730620522568771154070387.json
| null |
{"alex_mp_file_key": "9270", "alex_mp_id": "alex<agm003057988>", "alex_mp_split": "val", "chemical_system": "Ag-Cl-K", "dft_bulk_modulus": NaN, "hhi_score": 2337.158083177572, "ml_bulk_modulus": 14.342325210571287, "space_group": "Cmce", "hash": "9730620522568771154070387006314792452029779462705375147716834687897761314474138632136159420818184373870139101005195079068365449752819120592098351044032276", "id": "MD_9730620522568771154070387"}
|
{"dft_mag_density": 0.0, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11769783108734233204554923541499703082973980255064742826254016775663754057989695802404742073289609329424099368313303741035508026804513322659320290770466944", "id": "MD_1176978310873423320455492"}
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PO_1002254807992130314479274
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| 2025-05-27T14:36:20
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.05248
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CO_1149155245981884841848182
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[
true,
true,
true
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Br2Ca4PS
|
Br2Ca4PS
|
A4B2CD
|
[
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"Ca",
"P",
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[
0.25,
0.5,
0.125,
0.125
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[
20,
20,
20,
20,
15,
16,
35,
35
] | 8
| 4
| 3
|
[
1,
1,
1
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[
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data/MD/9664/MD_1150765668583241853469664.json
|
data/MD/9075/MD_5227692299306767720919075.json
| null |
{"alex_mp_file_key": "44330", "alex_mp_id": "alex<agm004813498>", "alex_mp_split": "val", "chemical_system": "Br-Ca-P-S", "dft_bulk_modulus": NaN, "hhi_score": 4001.407610247994, "ml_bulk_modulus": 30.019092559814453, "space_group": "P2/m", "hash": "5227692299306767720919075268168426531916401377659884058125208677967300502365561226379516337644418965804562381938950680318980152400288628621923030294354437", "id": "MD_5227692299306767720919075"}
|
{"dft_mag_density": 1.4809574850543483e-06, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "11507656685832418534696649349115391760914912658063404341919834247963145070851073344728014429836001578010700889149736992612825991561863523157760081292101090", "id": "MD_1150765668583241853469664"}
|
PO_1002270954789823525367708
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| 2025-07-10T08:51:22
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.072684
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CO_1186430187639930131809573
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[
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] |
[
true,
true,
true
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Au2Se6Tl12
|
AuSe3Tl6
|
A6B3C
|
[
"Au",
"Se",
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[
0.1,
0.3,
0.6
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[
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81,
81,
81,
81,
81,
81,
81,
79,
79,
34,
34,
34,
34,
34,
34
] | 20
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003578100"
] | null |
data/MD/0944/MD_9388557579791618641200944.json
| null | null | null |
{"alex_mp_file_key": "50764", "alex_mp_id": "alex<agm003578100>", "alex_mp_split": "val", "chemical_system": "Au-Se-Tl", "dft_bulk_modulus": NaN, "dft_mag_density": 4.499624740345294e-05, "hhi_score": 5191.100875154219, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.472564697265625, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "9388557579791618641200944108727644166532426936690163111186722534576271000971030063694684256598424059787014261469772036399077512395656715970825723891251194", "id": "MD_9388557579791618641200944"}
|
PO_1002231517641720417907976
|
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| 2025-07-10T09:05:36
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.013734
|
CO_5698334139489473414175013
|
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[
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] |
[
true,
true,
true
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Dy4Rh5Sc
|
Dy4Rh5Sc
|
A5B4C
|
[
"Dy",
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[
0.4,
0.5,
0.1
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[
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21,
45,
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45
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/1435/MD_1198234667200173297881435.json
| null | null | null |
{"alex_mp_file_key": "51361", "alex_mp_id": "alex<agm003647449>", "alex_mp_split": "val", "chemical_system": "Dy-Rh-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 4.375681465077938e-05, "hhi_score": 5236.5510276217, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 119.4436264038086, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "11982346672001732978814350294491857896122318912773006029072776243609249895675847426061805076006552235197429802304164756086541694818176630658654652301958707", "id": "MD_1198234667200173297881435"}
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PO_1002271404809404241736773
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| 2025-07-10T09:05:37
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.014679
|
CO_1148736405764756889588779
|
11487364057647568895887798828345573043398785038059126375711551469201377734693724275746088952523518483624903658304240145092559393734342020007144028505740403
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[
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4.01276398,
2.457109281920397e-16
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[
0,
0,
4.01276398
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[
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[
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0,
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[
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2.00638199,
2.00638199
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[
1.552157055,
0,
9.504220845898661e-17
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] |
[
true,
true,
true
] |
GaMn2V
|
GaMn2V
|
A2BC
|
[
"Ga",
"Mn",
"V"
] |
[
0.25,
0.5,
0.25
] |
[
25,
25,
23,
31
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm001230203"
] | null |
data/MD/3918/MD_2127512899160386759673918.json
| null | null | null |
{"alex_mp_file_key": "47654", "alex_mp_id": "alex<agm001230203>", "alex_mp_split": "val", "chemical_system": "Ga-Mn-V", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0418583980282316, "hhi_score": 2183.7879481439686, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 203.4628143310547, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "212751289916038675967391863196258793040170570464545226418055970085851518260845244299904104746768253818255232635772021054495140596797527685602523253661845", "id": "MD_2127512899160386759673918"}
|
PO_1002273792453213026136792
|
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| 2025-07-10T09:08:17
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.020406
|
CO_1240529772453466849587470
|
12405297724534668495874704222348795621282177471436649304415191502189791800359114233437588868690662269968442556535875681627039422842921689601185854286331707
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6.45434596,
3.9521470602518254e-16
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[
0,
0,
8.7690744
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[
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0,
-0.039171813634538935
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6.077350003727741
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[
0.6655998034850973,
4.114361171017003,
1.7319846173622806
]
] |
[
true,
true,
true
] |
Ag4F12Rb2Sc2
|
Ag2F6RbSc
|
A6B2CD
|
[
"Ag",
"F",
"Rb",
"Sc"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
37,
37,
21,
21,
47,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm004956779"
] | null |
data/MD/4404/MD_5300871312026349167604404.json
| null | null | null |
{"alex_mp_file_key": "1556", "alex_mp_id": "alex<agm004956779>", "alex_mp_split": "val", "chemical_system": "Ag-F-Rb-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": -1.477326234050948e-05, "hhi_score": 2582.035469352947, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 40.35334396362305, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/c", "hash": "5300871312026349167604404404795686152216859034874485857664525216927445082475909443399608058409720314828409897355303418160133740918791918690075886625295917", "id": "MD_5300871312026349167604404"}
|
PO_1002229339903902647707164
|
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| 2025-07-10T09:10:12
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.046354
|
CO_1043868543371918654893664
|
10438685433719186548936646193219149478593208325220182973189707270497970257182300751553935727618129952888591447137294480927904181729922478890918439453861495
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[
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4.5001198,
2.755528654424814e-16
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[
0,
0,
13.92863768
]
] |
[
[
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9.25091867796001
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[
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3.37508985,
9.343802455165926
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[
0.6278351571207318,
1.12502995,
3.870720413242854
]
] |
[
true,
true,
true
] |
Ce2Sb4Sn4
|
CeSb2Sn2
|
A2B2C
|
[
"Ce",
"Sb",
"Sn"
] |
[
0.2,
0.4,
0.4
] |
[
58,
58,
50,
50,
50,
50,
51,
51,
51,
51
] | 10
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003395059"
] | null |
data/MD/1651/MD_1277956759191119076791651.json
| null | null | null |
{"alex_mp_file_key": "20126", "alex_mp_id": "alex<agm003395059>", "alex_mp_split": "val", "chemical_system": "Ce-Sb-Sn", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0048997035154774, "hhi_score": 2644.2053534624897, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 53.19184875488281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "Cmcm", "hash": "12779567591911190767916518125755470693410876215588880274539332379211417244071984265236932981505796807376250366410567438466665328404657753799827345111275972", "id": "MD_1277956759191119076791651"}
|
PO_1002140473142412674784039
|
10021404731424126747840390675616154979539640087018864892849623917301856929923567184143472811620603967632124537818676899708063140410402738161623998251343785
| 2025-07-10T08:51:22
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.067293
|
CO_8783569594214197500323846
|
8783569594214197500323846610162049472451069534132440762086275604843052885779304139341799839442354863720527285363280589955256141707952124759728241305994188
|
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[
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1.993308278445545e-16
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[
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4.996863418828249,
-1.4026823291065957
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[
0,
0,
6.22933861
]
] |
[
[
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1.482884528542167,
1.5371356115867008
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[
1.6276597110912119,
3.513978890286082,
3.289520669306704
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[
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4.668252795770337
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[
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0.15840348512306848
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[
1.62765973,
0,
9.966541392227725e-17
],
[
1.62765973,
0,
3.114669305
]
] |
[
true,
true,
true
] |
Al2Ru2Sc2
|
AlRuSc
|
ABC
|
[
"Al",
"Ru",
"Sc"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
21,
21,
13,
13,
44,
44
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm002047130"
] | null |
data/MD/0134/MD_5869589817643247631170134.json
| null | null | null |
{"alex_mp_file_key": "27121", "alex_mp_id": "alex<agm002047130>", "alex_mp_split": "val", "chemical_system": "Al-Ru-Sc", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0003326022779491, "hhi_score": 5998.834957689389, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 135.0813751220703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "C2/m", "hash": "5869589817643247631170134011140026751402368233531392217218239370512464123587660111067716589728058707709505707544631314839019841622864453851487735379995053", "id": "MD_5869589817643247631170134"}
|
PO_1002197224641161205382426
|
10021972246411612053824267524881408328253316156247494844841681368870789362153557350113771249981065874653730622681923921386145239992035413700916151650296202
| 2025-07-10T09:08:18
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.063165
|
CO_1215485184939712359196825
|
12154851849397123591968254884499445257918823098367382268310855428004031855224613988829101712336676102824447372771584104429413932699455949198808267685960191
|
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|
[
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0,
2.267175895181252e-16
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[
-2.267175895181252e-16,
3.70257922,
2.267175895181252e-16
],
[
0,
0,
11.88276935
]
] |
[
[
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1.85128961,
5.941384675
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[
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1.85128961,
9.844233093413182
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[
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1.85128961,
2.03853625658682
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[
0,
0,
0
],
[
0,
0,
7.810133387590877
],
[
0,
0,
4.072635962409123
]
] |
[
true,
true,
true
] |
Ce2Hg3Tb
|
Ce2Hg3Tb
|
A3B2C
|
[
"Ce",
"Hg",
"Tb"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
65,
58,
58,
80,
80,
80
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm003434715"
] | null |
data/MD/6376/MD_8040367650730407111746376.json
| null | null | null |
{"alex_mp_file_key": "33212", "alex_mp_id": "alex<agm003434715>", "alex_mp_split": "val", "chemical_system": "Ce-Hg-Tb", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0167423198586774, "hhi_score": 3100.0000000000005, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 48.05659484863281, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P4/mmm", "hash": "8040367650730407111746376312329842308450388226150828391127977582711143049720653861790614981507790331933056041882659770118888121836613145263236619664041349", "id": "MD_8040367650730407111746376"}
|
PO_1002163991831347878421451
|
10021639918313478784214514854417748941787013125703733568182219706903414928189681023525637174279487774816104746407415460021076260586070412150327840863624205
| 2025-07-10T09:08:19
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.07373
|
CO_1156397731355780992163573
|
11563977313557809921635733043695107465734845469376656611472602179092798901851756845109303710083903375521490490590518907385286062411952255880931586476669546
|
6336638380794833367444913380118285326393110511713146934325549586635878239863423022895749446514794535031982119645091182807652743508872337496524767498760799
|
[
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0,
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[
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5.67171642,
3.4729246797122426e-16
],
[
0,
0,
8.10286417
]
] |
[
[
4.151537438490573,
4.253787315,
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[
1.1009399568175122,
1.417929105,
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[
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[
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1.9818682453704248
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[
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0.0266716434851994,
4.882607788743053
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[
3.8902925016157592,
2.8091865665148004,
4.882607788743053
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[
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[
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[
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0.32045500097154395
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[
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4.253787315,
2.9747092610380643
],
[
1.415312021753101,
1.417929105,
3.889766773075413
]
] |
[
true,
true,
true
] |
H8Ni2Rb2Sr2
|
H4NiRbSr
|
A4BCD
|
[
"H",
"Ni",
"Rb",
"Sr"
] |
[
0.5714285714285714,
0.14285714285714285,
0.14285714285714285,
0.14285714285714285
] |
[
37,
37,
38,
38,
28,
28,
1,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 3
|
[
1,
1,
1
] |
[
"alex_mp_val_agm005053597"
] | null |
data/MD/9973/MD_8733498922174004418259973.json
| null | null | null |
{"alex_mp_file_key": "25827", "alex_mp_id": "alex<agm005053597>", "alex_mp_split": "val", "chemical_system": "H-Ni-Rb-Sr", "dft_bulk_modulus": NaN, "dft_mag_density": 0.0038294435897514, "hhi_score": 3726.388939223716, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "ml_bulk_modulus": 26.818714141845703, "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "space_group": "P2_1/m", "hash": "8733498922174004418259973243444866870549757733490079979980304853296305802706073321296725628005712627755760887470101218047954088982409867315319609366463001", "id": "MD_8733498922174004418259973"}
|
PO_1002192941015358446701814
|
10021929410153584467018148922435157099693300909899605473168483798778679454729191302479111662447246186324198861634083843273601492802250305146129416167092600
| 2025-05-27T14:19:22
|
DS_2dgg8tui3p9x_0
| 1
|
VASP
|
PBE
| null | null | null | null | null | null | null | null | null | null | null | 0.032034
|
CO_2488726813561554093680834
|
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Ca2O6TaTl
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A6B2CD
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data/MD/3653/MD_1270874815585594228553653.json
|
data/MD/6504/MD_4706731182423570480736504.json
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{"alex_mp_file_key": "58270", "alex_mp_id": "alex<agm004952203>", "alex_mp_split": "val", "chemical_system": "Ca-O-Ta-Tl", "dft_bulk_modulus": NaN, "hhi_score": 4212.54255378225, "ml_bulk_modulus": 110.82675170898438, "space_group": "R3", "hash": "4706731182423570480736504818650708954795094667200167983721251113481768034954745885871607442141759998845186569263979763793263658182364657407323019298937505", "id": "MD_4706731182423570480736504"}
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{"dft_mag_density": 5.96659305890146e-08, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "12708748155855942285536539331412226540717592264847676263757017185959378805169848994061496106500786354702046649701872140841849170765119961300450569513800745", "id": "MD_1270874815585594228553653"}
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PO_1002143250612990938266140
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| 2025-05-27T14:24:51
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DS_2dgg8tui3p9x_0
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VASP
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PBE
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unknown
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CO_9405110471124191950908173
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[
true,
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Fe2Sn6Ti10
|
FeSn3Ti5
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A5B3C
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[
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[
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data/MD/2689/MD_2514345679588153265692689.json
|
data/MD/1304/MD_1172865788837946995201304.json
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{"alex_mp_file_key": "3774", "alex_mp_id": "mp-1208517", "alex_mp_split": "val", "chemical_system": "Fe-Sn-Ti", "dft_bulk_modulus": NaN, "hhi_score": 1582.8514839323825, "ml_bulk_modulus": 103.8820571899414, "space_group": "P6_3/mcm", "hash": "11728657888379469952013042044445581092761399031701862029388250891084847441695046223031163456454169451074112427206703773539808696868009234459824224771387317", "id": "MD_1172865788837946995201304"}
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{"dft_mag_density": 0.0018581535447586, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "2514345679588153265692689824364791202696005571300949420849393509962356052544517550060981003450735130805079511187087560897693259880939448562827061787207343", "id": "MD_2514345679588153265692689"}
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PO_1002111526243870324084663
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| 2025-05-27T14:24:51
|
DS_2dgg8tui3p9x_0
| 1
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VASP
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PBE
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CO_6614188141781411805832784
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Ge4Ho2Pt3Ru
|
Ge4Ho2Pt3Ru
|
A4B3C2D
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[
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[
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[
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data/MD/8992/MD_1758884266697503074318992.json
|
data/MD/4650/MD_2715523956197498304404650.json
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{"alex_mp_file_key": "57464", "alex_mp_id": "alex<agm004506294>", "alex_mp_split": "val", "chemical_system": "Ge-Ho-Pt-Ru", "dft_bulk_modulus": NaN, "hhi_score": 5899.390551761593, "ml_bulk_modulus": 131.57960510253906, "space_group": "P-4m2", "hash": "2715523956197498304404650005446201732262389018158082991572009098128574681466438122508951352412550447401595144067254211250798351244842161359278627243165638", "id": "MD_2715523956197498304404650"}
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{"dft_mag_density": 6.551123925744288e-07, "input": "Please see original datasets Alexandria and MP-20 for configuration creation details.", "property_keys": {"band-gap": "dft_band_gap", "energy-above-hull": "energy_above_hull"}, "hash": "1758884266697503074318992165101476891313447923806649562400391861498849884455123100820573936511772264231292360097612702525233387806368988299362745122870933", "id": "MD_1758884266697503074318992"}
|
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 validation. ColabFit, 2025. https://doi.org/10.60732/4132ee7c
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 validation. ColabFit, 2025. https://doi.org/10.60732/4132ee7cThis 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_2dgg8tui3p9x_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 validation
Description
The validation 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
67521
Number of atoms
647222
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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Size of downloaded dataset files:
86.8 MB
Size of the auto-converted Parquet files:
86.8 MB
Number of rows:
135,043