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
string | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
string | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002462481181023657470115
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| 2025-04-16T19:00:56
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -60.399334
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unknown
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[
true,
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true
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C2H2Na2O4
|
CHNaO2
|
A2BCD
|
[
"C",
"H",
"Na",
"O"
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[
0.2,
0.2,
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[11, 11, 1, 1, 6, 6, 8, 8, 8, 8]
| 10
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| 3
|
[1, 1, 1]
|
[
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data/MD/2509/MD_3259542037979452316922509.json
|
data/MD/6001/MD_1199447001148277807146001.json
| null |
PO_1002446662750574048787786
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| 2025-04-16T20:03:41
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
SCAN Structure Optimization
| -367.707601
|
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unknown
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[
true,
true,
true
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N12Sb4Zn8
|
N3SbZn2
|
A3B2C
|
[
"N",
"Sb",
"Zn"
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[
0.5,
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[30, 30, 30, 30, 30, 30, 30, 30, 51, 51, 51, 51, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7]
| 24
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| 3
|
[1, 1, 1]
|
[
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data/MD/3858/MD_7631001026881326964583858.json
|
data/MD/2594/MD_1137461460215116767022594.json
| null |
PO_1002479012145067759191579
|
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| 2025-04-16T21:17:28
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -287.355763
|
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|
unknown
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CO_8469909893584970122197190
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[
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] |
[
true,
true,
true
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H24B12N12
|
BH2N
|
A2BC
|
[
"B",
"H",
"N"
] |
[
0.25,
0.5,
0.25
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[7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
| 48
| 3
| 3
|
[1, 1, 1]
|
[
"mp-505446-0-35"
] | null |
data/MD/8950/MD_1221474824670139789718950.json
|
data/MD/0558/MD_8553994655919661583820558.json
| null |
PO_1002415225459514601838587
|
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| 2025-04-16T21:13:40
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -519.089687
|
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H24Fe12O44P8
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Fe3H6O11P2
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A11B6C3D2
|
[
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[
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[26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 15, 15, 15, 15, 15, 15, 15, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 88
| 4
| 3
|
[1, 1, 1]
|
[
"mp-720286-1-71"
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data/MD/1264/MD_1070430418473497069011264.json
|
data/MD/0289/MD_1506803755555061062320289.json
| null |
PO_1002471203027242966018603
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| 2025-04-16T21:12:08
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -76.742842
|
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unknown
| null | null | null | 0.361532
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CO_4571460833802790909690178
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[
true,
true,
true
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As2K2Ni2O8
|
AsKNiO4
|
A4BCD
|
[
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[
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[19, 19, 28, 28, 33, 33, 8, 8, 8, 8, 8, 8, 8, 8]
| 14
| 4
| 3
|
[1, 1, 1]
|
[
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data/MD/3341/MD_1016688837582163007193341.json
|
data/MD/0486/MD_2298140905800096762570486.json
| null |
PO_1002413484157987726708113
|
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| 2025-04-16T21:21:56
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -104.465144
|
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|
unknown
| null | null | null | 0.085373
| 0.039163
| null |
CO_4150320205797808940977612
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4150320205797808940977612373138771046662275482548134710771623562960895508453272366523994589432961122841346883965626907105643477722051691509050336195126931
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[
-4.14312072,
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[
true,
true,
true
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Co6F4MgO8
|
Co6F4MgO8
|
A8B6C4D
|
[
"Co",
"F",
"Mg",
"O"
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[
0.3157894736842105,
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0.05263157894736842,
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[12, 27, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9]
| 19
| 4
| 3
|
[1, 1, 1]
|
[
"mp-2231156-0-19"
] | null |
data/MD/2536/MD_2118121537058341421262536.json
|
data/MD/9443/MD_6918978373350836307969443.json
| null |
PO_1002472753464229465185501
|
10024727534642294651855016870614377937546572545335466423323490261663481125707410758935571170083464028084455738157909697237652757270062822552116018525451846
| 2025-04-16T19:56:50
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
SCAN Structure Optimization
| -54.106927
|
[
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CO_1077741126674372112458098
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[
0.89416955,
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[
true,
true,
true
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Au12Pr2
|
Au6Pr
|
A6B
|
[
"Au",
"Pr"
] |
[
0.8571428571428571,
0.14285714285714285
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[59, 59, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]
| 14
| 2
| 3
|
[1, 1, 1]
|
[
"mp-1545890-2-6"
] | null |
data/MD/6025/MD_2125244403756508513416025.json
|
data/MD/9138/MD_9366359319254454484829138.json
| null |
PO_1002416930737473364325272
|
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| 2025-04-16T21:56:50
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -281.063021
|
[
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[
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[
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] | null | null | null | null | null | null | 0.543607
| 0.258485
| null |
CO_6234232549598095076668487
|
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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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[
3.38479716,
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4.41593113
],
[
3.38479716,
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1.1576826
]
] |
[
true,
true,
true
] |
Li8O20Zr8
|
Li2O5Zr2
|
A5B2C2
|
[
"Li",
"O",
"Zr"
] |
[
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] |
[3, 3, 3, 3, 3, 3, 3, 3, 40, 40, 40, 40, 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 36
| 3
| 3
|
[1, 1, 1]
|
[
"mp-1097053-1-20"
] | null |
data/MD/8769/MD_4464046631541782986348769.json
|
data/MD/6683/MD_1334530587927666502266683.json
| null |
PO_1002428445065814566915189
|
10024284450658145669151897386006169373919808387288713641149494070361068750272871337223237127645267763663548624497315475931192177802781996831250327591046985
| 2025-04-16T21:52:07
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
R2SCAN Structure Optimization
| -859.408924
|
[
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[
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[
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[
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] | null | 1.7045
|
unknown
| null | null | null | 0.059742
| 0.027679
| null |
CO_1779913261943167500922670
|
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[
true,
true,
true
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Hg10O20Re4
|
Hg5O10Re2
|
A10B5C2
|
[
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"O",
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[
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| 34
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[1, 1, 1]
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[
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data/MD/6460/MD_4355721570332681500366460.json
|
data/MD/7821/MD_8830551372364517087317821.json
| null |
PO_1002451262308114679773470
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| 2025-04-16T21:14:40
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -165.054786
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[
true,
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H12Al4MgO12
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Al4H12MgO12
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A12B12C4D
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[
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| 29
| 4
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[1, 1, 1]
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[
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data/MD/2050/MD_2841308509422536539132050.json
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data/MD/5862/MD_2387999888214399093275862.json
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PO_1002475402471631759594037
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| 2025-04-16T21:51:00
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
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GGA Structure Optimization
| -43.971499
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CO_8183209813618728676679470
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Li4S4Ti
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Li4S4Ti
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A4B4C
|
[
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[
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[3, 3, 3, 3, 22, 16, 16, 16, 16]
| 9
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[
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data/MD/2922/MD_1242739494015652443412922.json
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data/MD/5688/MD_1337989994835066975055688.json
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PO_1002499630085304408227307
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| 2025-04-16T22:03:29
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA Structure Optimization
| -418.177188
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H64B40
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B5H8
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A8B5
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[
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"H"
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| 104
| 2
| 3
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[1, 1, 1]
|
[
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data/MD/3702/MD_1277106828548184117783702.json
|
data/MD/8942/MD_1492289841655188736988942.json
| null |
PO_1002412723008437302351086
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA+U Structure Optimization
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true
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Cr2Li6Mn4O12
|
CrLi3Mn2O6
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A6B3C2D
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[
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[
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| 24
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| 3
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[1, 1, 1]
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[
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data/MD/6334/MD_1124894351427074430256334.json
|
data/MD/3073/MD_1122517812174480262473073.json
| null |
PO_1002473796936163620968054
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| 2025-04-16T21:13:01
|
DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA Structure Optimization
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As8K12Nb4O36
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As2K3NbO9
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A9B3C2D
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[
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data/MD/3438/MD_2330561220908758774203438.json
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data/MD/7908/MD_5406641298958137755797908.json
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PO_1002470797071722501293615
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| 2025-04-16T21:13:01
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA Structure Optimization
| -15.322627
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CaCuMg6
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CaCuMg6
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A6BC
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[
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[
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data/MD/3519/MD_3267022449013727408653519.json
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data/MD/0666/MD_7509211537653566661440666.json
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PO_1002437957406774631919842
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| 2025-04-16T16:09:45
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA Structure Optimization
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unknown
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CO_5618358704952470962544331
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[
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As8O8Yb4
|
As2O2Yb
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A2B2C
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[
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[1, 1, 1]
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[
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data/MD/9255/MD_1036780017330719922389255.json
|
data/MD/7688/MD_5896799319301813813317688.json
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PO_1002459535575421760938741
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| 2025-04-16T16:09:58
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -366.024624
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[
true,
true,
true
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Fe6Li6O32P8
|
Fe3Li3O16P4
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A16B4C3D3
|
[
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| 52
| 4
| 3
|
[1, 1, 1]
|
[
"mp-26807-0-87"
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data/MD/3527/MD_6039452069931237057833527.json
|
data/MD/6490/MD_1124614836433047729236490.json
| null |
PO_1002432942950429617799311
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| 2025-04-16T16:26:36
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -33.348571
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unknown
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CO_1135727051466917548708357
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Bi4Cs4Pd2
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Bi2Cs2Pd
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A2B2C
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[
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[
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[55, 55, 55, 55, 83, 83, 83, 83, 46, 46]
| 10
| 3
| 3
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[1, 1, 1]
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[
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data/MD/5789/MD_4956841563339050353395789.json
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data/MD/5319/MD_5065613452561625836825319.json
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PO_1002453401211848067927651
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| 2025-04-16T17:14:08
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
SCAN Structure Optimization
| -1,198.758429
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CO_2278932988471450541448769
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[
true,
true,
true
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Ga28Sr32
|
Ga7Sr8
|
A8B7
|
[
"Ga",
"Sr"
] |
[
0.4666666666666667,
0.5333333333333333
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[38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31]
| 60
| 2
| 3
|
[1, 1, 1]
|
[
"mp-1546783-0-13"
] | null |
data/MD/4332/MD_5618048781129239342924332.json
|
data/MD/8838/MD_9136371802035937056248838.json
| null |
PO_1002448437425746437877138
|
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| 2025-04-16T20:08:41
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -126.526619
|
[
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unknown
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CO_2031582242608625286512765
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[
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[
true,
true,
true
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Co6Ge10Y4
|
Co3Ge5Y2
|
A5B3C2
|
[
"Co",
"Ge",
"Y"
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[
0.3,
0.5,
0.2
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[39, 39, 39, 39, 27, 27, 27, 27, 27, 27, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32]
| 20
| 3
| 3
|
[1, 1, 1]
|
[
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] | null |
data/MD/4355/MD_1599523220023991281184355.json
|
data/MD/1891/MD_4248563852898147224221891.json
| null |
PO_1002422782203153050142760
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| 2025-04-16T17:17:43
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -182.166034
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[
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[
true,
true,
true
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Li4O16P4Sn4
|
LiO4PSn
|
A4BCD
|
[
"Li",
"O",
"P",
"Sn"
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[
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[3, 3, 3, 3, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 15, 15, 15, 15, 50, 50, 50, 50]
| 28
| 4
| 3
|
[1, 1, 1]
|
[
"mp-26299-0-54"
] | null |
data/MD/0663/MD_1243598849447461740700663.json
|
data/MD/0939/MD_4668917422584575225090939.json
| null |
PO_1002461714086610958963204
|
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| 2025-04-16T20:04:53
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -48.161779
|
[
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0
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0
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[
0,
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] | null | null | null | null | null | null | 0.029687
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CO_1300384421340808886427678
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[
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[
true,
true,
true
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Eu2Sm6
|
EuSm3
|
A3B
|
[
"Eu",
"Sm"
] |
[
0.25,
0.75
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[62, 62, 62, 62, 62, 62, 63, 63]
| 8
| 2
| 3
|
[1, 1, 1]
|
[
"mp-1186714-0-2"
] | null |
data/MD/0989/MD_4434752777357055803290989.json
|
data/MD/1838/MD_2263221236892300396251838.json
| null |
PO_1002447516597744887173242
|
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| 2025-04-16T17:55:53
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -103.658858
|
[
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[
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]
] | null | 4.4446
|
unknown
| null | null | null | 0.028693
| 0.013257
| null |
CO_9824515494312932738492480
|
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[
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[
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3.13655268
],
[
5.10333743,
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]
] |
[
true,
true,
true
] |
Cs4F4O8S4
|
CsFO2S
|
A2BCD
|
[
"Cs",
"F",
"O",
"S"
] |
[
0.2,
0.2,
0.4,
0.2
] |
[8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 16, 16, 16, 16, 55, 55, 55, 55]
| 20
| 4
| 3
|
[1, 1, 1]
|
[
"mp-6368-0-23"
] | null |
data/MD/1753/MD_3282392201513746441591753.json
|
data/MD/0250/MD_1113100878696331801290250.json
| null |
PO_1002454943833664780965989
|
10024549438336647809659896658938016877037604214376389858661965455721886847067092818951439213898040101505908698167685873412298543904903160709786737251113798
| 2025-04-16T18:57:04
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -183.483047
|
[
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[
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[
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] | null | null | null | null | null | null | 4.191545
| 1.119071
| null |
CO_9999509589985971202126104
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[
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[
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[
true,
true,
true
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Ca2Co2O16P4Sr2
|
CaCoO8P2Sr
|
A8B2CDE
|
[
"Ca",
"Co",
"O",
"P",
"Sr"
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[
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[38, 38, 20, 20, 27, 27, 15, 15, 15, 15, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 26
| 5
| 3
|
[1, 1, 1]
|
[
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data/MD/2227/MD_6505184317751754356432227.json
|
data/MD/8359/MD_1331173801242539965078359.json
| null |
PO_1002487799739496386180362
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| 2025-04-16T20:26:41
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -156.955491
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[
true,
true,
true
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Nd6Pd12Sb10
|
Nd3Pd6Sb5
|
A6B5C3
|
[
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| 28
| 3
| 3
|
[1, 1, 1]
|
[
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data/MD/4402/MD_1206587023490510571154402.json
|
data/MD/5877/MD_3941014979286707846595877.json
| null |
PO_1002410854882799205598369
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| 2025-04-17T18:16:17
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -162.719987
|
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CO_9647739195987752242915581
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[
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[
true,
true,
true
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In2Na2O16W4
|
InNaO8W2
|
A8B2CD
|
[
"In",
"Na",
"O",
"W"
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[
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[8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 11, 11, 49, 49, 74, 74, 74, 74]
| 24
| 4
| 3
|
[1, 1, 1]
|
[
"mp-25649-0-0",
"mp-25649-1-21"
] | null |
data/MD/8807/MD_6867377351360621462468807.json
|
data/MD/9378/MD_5367756402577765242779378.json
| null |
PO_1002421412105356741780378
|
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| 2025-04-16T21:30:02
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -16.125497
|
[
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] | null | 0
|
unknown
| null | null | null | 0.623437
| 0.50681
| null |
CO_3289290780228450952823754
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[
true,
true,
true
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CCsMg6
|
CCsMg6
|
A6BC
|
[
"C",
"Cs",
"Mg"
] |
[
0.125,
0.125,
0.75
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[55, 12, 12, 12, 12, 12, 12, 6]
| 8
| 3
| 3
|
[1, 1, 1]
|
[
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data/MD/6326/MD_3141858145564916960776326.json
|
data/MD/7888/MD_3053135854796714858527888.json
| null |
PO_1002432394805480538020034
|
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| 2025-04-16T20:29:44
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -168.967172
|
[
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CO_1703388587246372733822314
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[
-1.65250646,
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[
true,
true,
true
] |
H12Cl4Cu6Ni2O12
|
Cl2Cu3H6NiO6
|
A6B6C3D2E
|
[
"Cl",
"Cu",
"H",
"Ni",
"O"
] |
[
0.1111111111111111,
0.16666666666666666,
0.3333333333333333,
0.05555555555555555,
0.3333333333333333
] |
[29, 29, 29, 29, 29, 29, 28, 28, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 17, 17, 17, 17, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 36
| 5
| 3
|
[1, 1, 1]
|
[
"mp-1317152-1-11"
] | null |
data/MD/4743/MD_5013447533854184279494743.json
|
data/MD/3734/MD_5701870287619458068933734.json
| null |
PO_1002437698786427455391406
|
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| 2025-04-16T21:27:46
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -242.424516
|
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| 0.099828
| null |
CO_1051691059308798291656017
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[
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] |
[
true,
true,
true
] |
C16Br8O8Pt4S8
|
Br2C4O2PtS2
|
A4B2C2D2E
|
[
"Br",
"C",
"O",
"Pt",
"S"
] |
[
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0.36363636363636365,
0.18181818181818182,
0.09090909090909091,
0.18181818181818182
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[78, 78, 78, 78, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 35, 35, 35, 35, 35, 35, 35, 35, 8, 8, 8, 8, 8, 8, 8, 8]
| 44
| 5
| 3
|
[1, 1, 1]
|
[
"mp-1199674-0-41"
] | null |
data/MD/4667/MD_6492270842154483602094667.json
|
data/MD/6950/MD_9923255799011248939036950.json
| null |
PO_1002465636660288509052665
|
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| 2025-04-17T17:45:49
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -62.911228
|
[
[
0,
0,
0
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[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
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0
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0
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[
0,
0,
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] | null | 0.0012
|
unknown
| null | null | null | 0
| 0
| null |
CO_8876026760620118739315579
|
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[
0,
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[
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],
[
0.70221252,
0.49653923,
1.21626776
]
] |
[
true,
true,
true
] |
Mn4Pu2
|
Mn2Pu
|
A2B
|
[
"Mn",
"Pu"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[25, 25, 25, 25, 94, 94]
| 6
| 2
| 3
|
[1, 1, 1]
|
[
"mp-1928-0-20"
] | null |
data/MD/0271/MD_4158916867053680850840271.json
|
data/MD/4951/MD_1038834340715327799794951.json
| null |
PO_1002408194209843743948129
|
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| 2025-04-16T15:42:40
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -81.888865
|
[
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[
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[
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0
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[
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0,
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[
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0
],
[
0.00029432572781179354,
0,
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]
] | null | null | null | null | null | null | 0.03488
| 0.023776
| null |
CO_1000077114054439213593205
|
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|
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|
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[
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[
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[
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[
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[
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[
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10.49981262
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[
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[
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[
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5.53555166
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[
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3.80761622,
6.95555384
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al4Cl16Pd2
|
Al2Cl8Pd
|
A8B2C
|
[
"Al",
"Cl",
"Pd"
] |
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[13, 13, 13, 13, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 46, 46]
| 22
| 3
| 3
|
[1, 1, 1]
|
[
"mp-27452-0-47"
] | null |
data/MD/4694/MD_3820704324184120317914694.json
|
data/MD/0687/MD_1152142882206625149680687.json
| null |
PO_1002461023515035358853975
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| 2025-04-16T16:45:25
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -133.912235
|
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unknown
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| null |
CO_8633529758401698047017998
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[
-4.0032926,
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[
true,
true,
true
] |
Cu10Fe2S13Sb4
|
Cu10Fe2S13Sb4
|
A13B10C4D2
|
[
"Cu",
"Fe",
"S",
"Sb"
] |
[
0.3448275862068966,
0.06896551724137931,
0.4482758620689655,
0.13793103448275862
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[26, 26, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 51, 51, 51, 51, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16]
| 29
| 4
| 3
|
[1, 1, 1]
|
[
"mp-1224745-1-5"
] | null |
data/MD/6543/MD_1209094624952220285476543.json
|
data/MD/9379/MD_5743922810847770696909379.json
| null |
PO_1002440594369113445432425
|
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| 2025-04-16T16:30:40
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -60.924711
|
[
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[
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[
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] | null | 0
|
unknown
| null | null | null | 1.634711
| 0.927705
| null |
CO_7818846399338833443942796
|
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|
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[
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[
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4.44640199
],
[
1.31139998,
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] |
[
true,
true,
true
] |
HMgO9P
|
HMgO9P
|
A9BCD
|
[
"H",
"Mg",
"O",
"P"
] |
[
0.08333333333333333,
0.08333333333333333,
0.75,
0.08333333333333333
] |
[12, 15, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 12
| 4
| 3
|
[1, 1, 1]
|
[
"mp-632723-1-33"
] | null |
data/MD/4189/MD_9160176730354060189164189.json
|
data/MD/5628/MD_1216267112199389803935628.json
| null |
PO_1002440982645249808150775
|
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| 2025-04-16T16:50:03
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -109.253131
|
[
[
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[
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[
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[
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]
] | null | null | null | null | null | null | 0.008727
| 0.00613
| null |
CO_3637854179089192985762351
|
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|
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|
[
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],
[
0.02050922,
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]
] |
[
[
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[
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[
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[
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[
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[
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1.07255522
],
[
3.37285974,
3.65391529,
1.07265372
]
] |
[
true,
true,
true
] |
Mn2O8U2
|
MnO4U
|
A4BC
|
[
"Mn",
"O",
"U"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[8, 8, 8, 8, 8, 8, 8, 8, 25, 25, 92, 92]
| 12
| 3
| 3
|
[1, 1, 1]
|
[
"mp-639978-1-92"
] | null |
data/MD/6267/MD_9583155773413944868626267.json
|
data/MD/2430/MD_1335487445832648419242430.json
| null |
PO_1002432563459977861492378
|
10024325634599778614923786811405986004471749178128204266156252676179258784142811565949901592748890430665341192915578345440327095033761555314620653484156711
| 2025-04-16T16:45:11
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -173.246743
|
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
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[
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[
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[
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[
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[
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[
0.0125704,
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],
[
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]
] |
[
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],
[
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],
[
0.002590994804260222,
-0.00004007966360658556,
0.01686787352227478
]
] | null | 3.3761
|
unknown
| null | null | null | 0.091503
| 0.043779
| null |
CO_6326697655308962288931761
|
6326697655308962288931761035129641891238878651055206887403041398836126291765975306895181913111470907736314189281410302986186374949165233353183248931202232
|
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|
[
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[
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],
[
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]
] |
[
[
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[
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],
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1.96294733
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[
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[
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[
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[
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],
[
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[
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],
[
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],
[
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[
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[
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[
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[
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0.06094223
],
[
-0.59908042,
5.29116984,
3.49339614
]
] |
[
true,
true,
true
] |
C2K4Li2Mn2O14P2
|
CK2LiMnO7P
|
A7B2CDEF
|
[
"C",
"K",
"Li",
"Mn",
"O",
"P"
] |
[
0.07692307692307693,
0.15384615384615385,
0.07692307692307693,
0.07692307692307693,
0.5384615384615384,
0.07692307692307693
] |
[19, 19, 19, 19, 3, 3, 25, 25, 15, 15, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 26
| 6
| 3
|
[1, 1, 1]
|
[
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data/MD/3716/MD_9638459242031034850613716.json
|
data/MD/3146/MD_9780580779690249375833146.json
| null |
PO_1002494375288476216263881
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| 2025-04-16T20:43:06
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -18.472977
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CO_4554722367034966436398584
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Dy3Pm
|
Dy3Pm
|
A3B
|
[
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[
0.75,
0.25
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[61, 66, 66, 66]
| 4
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[1, 1, 1]
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data/MD/6899/MD_1220185560778854575366899.json
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data/MD/9579/MD_1144572326301420046909579.json
| null |
PO_1002410566107869066062546
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| 2025-04-16T21:43:16
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA+U Structure Optimization
| -355.932312
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CO_1582525602729892903388156
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[
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true
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Fe10Li4O28Si8
|
Fe5Li2O14Si4
|
A14B5C4D2
|
[
"Fe",
"Li",
"O",
"Si"
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[
0.2,
0.08,
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[3, 3, 3, 3, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 50
| 4
| 3
|
[1, 1, 1]
|
[
"mp-1643215-0-0",
"mp-1645994-1-0",
"mp-1654126-1-0"
] | null |
data/MD/5186/MD_8438200683359766315195186.json
|
data/MD/1401/MD_9322306486202485268251401.json
| null |
PO_1002479488328527686756566
|
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| 2025-04-16T21:51:46
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -219.362533
|
[
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CO_1163548473174006538644917
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[
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[
true,
true,
true
] |
O20P4V4
|
O5PV
|
A5BC
|
[
"O",
"P",
"V"
] |
[
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
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[8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 15, 15, 15, 15, 23, 23, 23, 23]
| 28
| 3
| 3
|
[1, 1, 1]
|
[
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] | null |
data/MD/8277/MD_4445999077200244476298277.json
|
data/MD/3494/MD_1131978905513912786223494.json
| null |
PO_1002442561297637796754916
|
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| 2025-04-16T21:44:51
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
SCAN Structure Optimization
| -232.311194
|
[
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[
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0
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[
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] | null | 0
|
unknown
| null | null | null | 0.049032
| 0.035964
| null |
CO_4682476148793382609257126
|
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[
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[
true,
true,
true
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La2Pt2
|
LaPt
|
AB
|
[
"La",
"Pt"
] |
[
0.5,
0.5
] |
[57, 57, 78, 78]
| 4
| 2
| 3
|
[1, 1, 1]
|
[
"mp-1524350-0-4"
] | null |
data/MD/9983/MD_1137017654959593949769983.json
|
data/MD/5115/MD_8320997360829116246005115.json
| null |
PO_1002477846484368176019386
|
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| 2025-04-16T21:44:51
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -382.884481
|
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[
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[
true,
true,
true
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Nd12Ni28P20
|
Nd3Ni7P5
|
A7B5C3
|
[
"Nd",
"Ni",
"P"
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[
0.2,
0.4666666666666667,
0.3333333333333333
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| 60
| 3
| 3
|
[1, 1, 1]
|
[
"mp-1220848-0-2"
] | null |
data/MD/3523/MD_4854760326062469401253523.json
|
data/MD/1899/MD_2356057656243514452531899.json
| null |
PO_1002441936493059002090573
|
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| 2025-04-16T16:57:33
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
R2SCAN Structure Optimization
| -436.045397
|
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|
unknown
| null | null | null | 0.051391
| 0.024154
| null |
CO_4036050176332481932118779
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[
1.75426221,
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] |
[
true,
true,
true
] |
Ag4F28Ir4
|
AgF7Ir
|
A7BC
|
[
"Ag",
"F",
"Ir"
] |
[
0.1111111111111111,
0.7777777777777778,
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[47, 47, 47, 47, 77, 77, 77, 77, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9]
| 36
| 3
| 3
|
[1, 1, 1]
|
[
"mp-2747383-0-30"
] | null |
data/MD/5670/MD_6772791728975163233165670.json
|
data/MD/6260/MD_7378556225010472116506260.json
| null |
PO_1002459132080452136525479
|
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| 2025-04-16T17:58:24
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -93.793839
|
[
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[
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|
unknown
| null | null | null | 0.227261
| 0.142544
| null |
CO_1269602547582723321126319
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[
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[
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[
6.11761044,
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3.63308371
],
[
6.12045818,
-1.28161948,
3.62990857
]
] |
[
true,
true,
true
] |
Mn4Na2O8
|
Mn2NaO4
|
A4B2C
|
[
"Mn",
"Na",
"O"
] |
[
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] |
[11, 11, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8]
| 14
| 3
| 3
|
[1, 1, 1]
|
[
"mp-1317558-1-35"
] | null |
data/MD/4498/MD_6730273777103366554544498.json
|
data/MD/0496/MD_6201132904857597416820496.json
| null |
PO_1002409489993356644498826
|
10024094899933566444988263786246477569072888989259843698936410624130048386815427884111404494805533121040224439650220303919230390951421720975177198310808576
| 2025-04-16T16:50:24
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -50.727195
|
[
[
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[
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[
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[
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[
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[
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],
[
0.00054663,
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]
] |
[
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],
[
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0.007965151303748197
]
] | null | 1.0021
|
unknown
| null | null | null | 0.031979
| 0.02402
| null |
CO_3535327593621859664693926
|
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|
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[
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[
[
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[
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[
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[
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[
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[
5.72344275,
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10.53024283
],
[
2.56753284,
4.11576984,
2.27522477
]
] |
[
true,
true,
true
] |
Cl4Nb2Se4
|
Cl2NbSe2
|
A2B2C
|
[
"Cl",
"Nb",
"Se"
] |
[
0.4,
0.2,
0.4
] |
[17, 17, 17, 17, 34, 34, 34, 34, 41, 41]
| 10
| 3
| 3
|
[1, 1, 1]
|
[
"mp-27361-0-53"
] | null |
data/MD/2358/MD_1147264751791526354192358.json
|
data/MD/0205/MD_7580122838468701336940205.json
| null |
PO_1002499535030186655509574
|
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| 2025-04-16T17:08:59
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA+U Structure Optimization
| -194.334702
|
[
[
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[
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]
] |
[
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],
[
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]
] | null | 2.7397
|
unknown
| null | null | null | 0.082212
| 0.029341
| null |
CO_7014240598824217853869380
|
7014240598824217853869380184838923167208083160467188424509324577347906634863137354842518276215413618386982120566658505029811495946463528840719701650032606
|
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|
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
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[
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],
[
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],
[
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],
[
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],
[
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],
[
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[
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[
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[
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[
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],
[
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],
[
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4.00952105,
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],
[
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[
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1.65584444,
-7.24553093
],
[
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0.42186592,
-4.51658541
],
[
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6.08093837,
-7.07675427
],
[
-5.80309374,
5.24779811,
-4.0610427
],
[
-2.69392716,
-0.4176244,
-1.49630934
]
] |
[
true,
true,
true
] |
As4Bi4Co4O20
|
AsBiCoO5
|
A5BCD
|
[
"As",
"Bi",
"Co",
"O"
] |
[
0.125,
0.125,
0.125,
0.625
] |
[27, 27, 27, 27, 83, 83, 83, 83, 33, 33, 33, 33, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8]
| 32
| 4
| 3
|
[1, 1, 1]
|
[
"mp-1280117-1-13"
] | null |
data/MD/5147/MD_1111326076676464549795147.json
|
data/MD/2760/MD_4035272454391656323002760.json
| null |
PO_1002435940278542287460106
|
100243594027854228746010642871296137597446441328012040809426216222126295779410784972842970269307692997180458517469554103406400388024861663241819741112307
| 2025-04-16T16:54:00
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -14.522092
|
[
[
-0.08876298,
-0.05124733,
0
],
[
0.19378406,
-0.17490037,
0
],
[
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0.25527208,
0
],
[
-0.00122096,
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0
],
[
-0.49430375,
0.28397651,
0
],
[
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0
],
[
0.251571,
0.14524457,
0
],
[
0.26207977,
0.15131181,
0
]
] |
[
[
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0.06681687493763734,
0
],
[
0.06681687493763734,
0.002697959540716324,
0
],
[
0,
0,
0.1465325085587468
]
] | null | null | null | null | null | null | 0.570069
| 0.304626
| null |
CO_7518424738862789572514771
|
7518424738862789572514771315531833651192453662230605956012793894845811828855365436494757570325771074229322783577851379303508314913258255787739308828101096
|
11784185453043448478929440117006638549197410269058227627951978245652910188867335870489805081751481478715576467101171248749293811819109698147691222740641859
|
[
[
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0
],
[
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0
],
[
0,
0,
4.87883209
]
] |
[
[
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1.21970802
],
[
3.46290682,
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],
[
1.88788453,
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1.21970802
],
[
1.90875383,
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3.65912407
],
[
0.5112726,
3.79172776,
3.65912407
],
[
6.00734835,
1.58547902,
3.65912407
],
[
3.47822139,
3.89102418,
3.65912407
],
[
0.56439463,
2.20871817,
1.21970802
]
] |
[
true,
true,
true
] |
BaCuMg6
|
BaCuMg6
|
A6BC
|
[
"Ba",
"Cu",
"Mg"
] |
[
0.125,
0.125,
0.75
] |
[56, 12, 12, 12, 12, 12, 12, 29]
| 8
| 3
| 3
|
[1, 1, 1]
|
[
"mp-1022188-1-13"
] | null |
data/MD/8022/MD_6412274413644121859398022.json
|
data/MD/4120/MD_1105861481221451363894120.json
| null |
PO_1002400865711309450288043
|
10024008657113094502880430682590002336016762509390491633803307136958001477904792118935512196610499238353563774599860731238955385590682793982640252654056802
| 2025-04-16T18:12:42
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
PBESol Structure Optimization
| -322.114084
|
[
[
0.04384991,
0.11879994,
0.30900992
],
[
0.04386978,
-0.11897996,
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],
[
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-0.30671653,
0.11353343
],
[
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0.30655541,
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],
[
0.22186329,
0.00009629,
0.00009371
],
[
0.02691103,
0.24010458,
0.09913976
],
[
0.02692325,
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],
[
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0.23885201
],
[
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0.09665832,
-0.2384995
],
[
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],
[
-0.06341072,
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],
[
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0.00712099,
0.04650273
],
[
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],
[
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0.00709261
],
[
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],
[
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0.12884412,
0.34498799
],
[
0.05601567,
0.34264109,
-0.12950904
],
[
0.05601878,
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0.12953084
],
[
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],
[
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[
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],
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
0.0059317,
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],
[
0.00592411,
-0.13464881,
0.08820764
],
[
-0.29707893,
0.0000283,
0.00005173
]
] |
[
[
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8.293093175561084e-7
],
[
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0.00010078732762894152
],
[
8.27998600639673e-7,
0.00010045721421127356,
0.008326455914291668
]
] | null | 2.1248
|
unknown
| null | null | null | 0.372274
| 0.219083
| null |
CO_1896618787136937239355835
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A25B9C
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data/MD/4907/MD_8536360335326023728534907.json
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data/MD/0110/MD_9807620272356675277230110.json
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PO_1002497550467770352847947
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DS_pv1f3dlo5dsc_0
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VASP
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GGA Structure Optimization
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O40Ti8Yb16
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O5TiYb2
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A5B2C
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[
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data/MD/9779/MD_5065811930269335806979779.json
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data/MD/3180/MD_8489417290561904634563180.json
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PO_1002465950375480253047519
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| 2025-04-16T16:25:26
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DS_pv1f3dlo5dsc_0
| 1
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VASP
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GGA Structure Optimization
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C6CuFeLi2N6
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C6CuFeLi2N6
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A6B6C2DE
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data/MD/3738/MD_1208471890454231894373738.json
|
data/MD/6270/MD_1019686731940172384856270.json
| null |
PO_1002404078057119400155303
|
10024040780571194001553038297227720918858491821334778578707596604603157854922564389177865412863665870856355883381342147737944752421335555650782446926407669
| 2025-04-16T21:29:37
|
DS_pv1f3dlo5dsc_0
| 1
|
VASP
|
GGA Structure Optimization
| -28.428195
|
[
[
0,
0,
-0.00064421
],
[
0,
0,
-0.00064421
],
[
0,
0,
0.00064421
],
[
0,
0,
0.00064421
]
] |
[
[
0.0007978413761659602,
0,
0
],
[
0,
0.0007978416258263253,
0
],
[
0,
0,
0.001484177442816921
]
] | null | 7.4767
|
unknown
| null | null | null | 0.000644
| 0.000644
| null |
CO_9902632119332467619830546
|
9902632119332467619830546834724354821481740523064189489645247813181584989840027899267278585245000855153533401160112650997138680336581515103563511878891493
|
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|
[
[
1.35456389,
-2.34617379,
0
],
[
1.35456389,
2.34617379,
0
],
[
0,
0,
4.40097078
]
] |
[
[
1.35456389,
0.78205949,
2.20054555
],
[
1.35456389,
-0.78205949,
0.00006016
],
[
1.35456389,
0.78205949,
0.53817857
],
[
1.35456389,
-0.78205949,
2.73866396
]
] |
[
true,
true,
true
] |
Be2O2
|
BeO
|
AB
|
[
"Be",
"O"
] |
[
0.5,
0.5
] |
[4, 4, 8, 8]
| 4
| 2
| 3
|
[1, 1, 1]
|
[
"mp-2662562-0-0"
] | null |
data/MD/7569/MD_5360070607231810228727569.json
|
data/MD/0333/MD_3225198604168162154100333.json
| null |
End of preview. Expand
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Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. Materials Project. ColabFit, 2023. https://doi.org/10.60732/4bf2e346
Cite this dataset
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. Materials Project. ColabFit, 2023. https://doi.org/10.60732/4bf2e346This 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_pv1f3dlo5dsc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Materials Project
Description
Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
Dataset authors
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson
Publication
https://doi.org/10.1063/1.4812323
Original data link
License
CC-BY-4.0
Number of unique molecular configurations
6125462
Number of atoms
194446050
Elements included
Ac, Ag, Al, Ar, 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, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, electronic band gap, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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