JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
Dataset Viewer
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_1000555154920654701640570
|
10005551549206547016405706428553689383849632517915808616012501241636576247141777213198921741326970550233631362689823050703911454474195088454731904036059705
| 2025-04-16T18:54:19
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -103.875221
|
[] |
[] | null | 2.4696
|
unknown
| null | null | null | null | null | null |
CO_2624692679321597125045017
|
2624692679321597125045017686437677300750427169072782101678439674105350979734218707370142512775291088696166084158602859603457715536189480476162553411271758
|
3512797131664087833044205861874484904220763921411023422518599831328025326537701825255894180659398656125116672505311371638639189627361927539502144964612209
|
[
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0,
0
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[
0,
13.67938918,
0
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[
0,
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31.545128
]
] |
[
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15.104434403544639
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1.1528686433155741,
0.4957859322797104,
11.6167000065884
],
[
7.6468850152749654,
9.574744412572935,
16.44069359645536
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12.871594219946159
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[
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[
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[
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[
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12.133085234763838
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[
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12.133085234763838
],
[
7.697104441305127,
5.615407315183718,
17.12770863014176
],
[
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11.946448865853515,
10.23054525381752
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[
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10.16584304177672
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[
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18.23139284968792
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[
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21.31458274618248
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[
0.0945659470420073,
7.7373584053959625,
10.16584304177672
],
[
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13.31373515031208
],
[
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17.12770863014176
],
[
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14.40614640291616
],
[
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18.23139284968792
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[
3.1705820614243754,
8.572634904146485,
21.31458274618248
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[
4.546587666919921,
5.381182247536951,
14.40614640291616
],
[
7.295305000878705,
9.549231530988884,
20.132056526420797
],
[
3.204024326305128,
1.2242872748162823,
14.417419369858239
],
[
1.2890557886948721,
8.063981864816283,
14.417419369858239
],
[
4.5876460620420065,
12.781725364604036,
21.37928495822328
],
[
4.439572563080079,
8.298206932463048,
17.138981597083838
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[
5.815578168575623,
5.106754275853516,
10.23054525381752
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[
8.891594282957993,
5.942030774604037,
21.37928495822328
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[
0.053507551919921195,
1.4585123424630488,
17.138981597083838
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[
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2.7095369409888836,
20.132056526420797
],
[
1.6908552291212944,
4.1301576490111165,
11.4130714735792
],
[
2.8022248858787058,
10.969852239011114,
11.4130714735792
],
[
6.138821674610614,
9.103176060515821,
13.31373515031208
]
] |
[
true,
true,
true
] |
Bi4I24Tl12
|
BiI6Tl3
|
A6B3C
|
[
"Bi",
"I",
"Tl"
] |
[
0.1,
0.6,
0.3
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
83,
83,
83,
83,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 40
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5804"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5829/MD_1210822119719470662155829.json
| null |
{"material_id": "2dm-5815", "source_id": "mp-571219", "total_magnetization": -0.0, "hash": "1210822119719470662155829599563386099379701043366584049682594818933991239430230656089567705812146576526889974985724373572163878104711340507443811721652101", "id": "MD_1210822119719470662155829"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1000629077068597284685818
|
1000629077068597284685818823770289495361071815154059675037828371379137350082616619775148646394470878155158652099350613157054452430911650922147258044417797
| 2025-04-16T21:51:46
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -51.253416
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4748864749105287328749065
|
4748864749105287328749065704044875832953605538132366384385752805670309297846905664997090755580568242057005788461336913555767729358668170242336707896873118
|
7438725322935140696210714095641274047736075523831957795488109018673803193215278006222255621394157151214992476206911694736026627306177426198095678765007722
|
[
[
2.91866593,
0,
0
],
[
0,
7.68044608,
0
],
[
0,
0,
25.556162
]
] |
[
[
0,
5.76033456,
10.774362129786141
],
[
0,
1.92011152,
14.781799870213861
],
[
1.459332965,
0,
12.778081
],
[
1.459332965,
3.84022304,
12.778081
],
[
0,
7.559232819138675,
14.06272230659556
],
[
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12.533586220392479
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[
0,
0.1212132608613248,
11.49343969340444
],
[
0,
3.7190097791386756,
11.49343969340444
]
] |
[
true,
true,
true
] |
Ag2Ge2O6
|
AgGeO3
|
A3BC
|
[
"Ag",
"Ge",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
47,
47,
32,
32,
8,
8,
8,
8,
8,
8
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5404"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/9067/MD_4707892162135147305209067.json
| null |
{"material_id": "2dm-5415", "source_id": "mp-759939", "total_magnetization": -0.0142269, "hash": "4707892162135147305209067345320837412527774833561563246992293541923451810223899971659998283713767191183968565589695932174558992511045567767874466264134270", "id": "MD_4707892162135147305209067"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1001827316905783535476372
|
10018273169057835354763725948125972334123625645070560973993944885118889450426909934447477761513200353532637264112503891953777832021679603582925574196744086
| 2025-04-16T16:54:28
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| null |
[] |
[] | null | 5.4648
|
unknown
| null | null | null | null | null | null |
CO_5187306849469763360617680
|
5187306849469763360617680517307209084049589809385067764608691751570015260226091528305219853955028492909335235883177473384396507485607413058202630768577321
|
9426109922055997016873898788819897553216525390083112937459620823668711140278943104684597331640121322448376875124254378078228420051028449054337445909837179
|
[
[
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0,
0
],
[
-1.445472,
2.503631,
0
],
[
0,
0,
24.629234
]
] |
[
[
0,
0,
15.452406040834
],
[
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1.669088167877,
12.701837816948
],
[
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1.669088167877,
16.122468981038
],
[
0,
0,
12.032045798318
],
[
1.4454734454720002,
0.834542832123,
14.076592400360001
]
] |
[
true,
true,
true
] |
Al2O3
|
Al2O3
|
A3B2
|
[
"Al",
"O"
] |
[
0.4,
0.6
] |
[
13,
13,
8,
8,
8
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2024"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4212/MD_3877571261323404659084212.json
| null |
{"exfoliation_energy_per_atom": 0.01992524399999951, "material_id": "2dm-2031", "source_id": "mp-684956", "total_magnetization": -0.0, "hash": "3877571261323404659084212657249390470749786769968818118730785003661318316493622125734083826767773922237772747469229117747070563642086349586613920268427833", "id": "MD_3877571261323404659084212"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1001979129592238909632256
|
10019791295922389096322569192011940342421636672843159529848816141216416153967835643501234038236223768026661133683750744746697968540981682414596845783405685
| 2025-04-16T18:27:12
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -162.516248
|
[] |
[] | null | 4.2635
|
unknown
| null | null | null | null | null | null |
CO_4484361291010517248227897
|
4484361291010517248227897783321631390043003820972576412840856463465558406478712012321282641527219498391447252060996605539522811493466041736507867313424733
|
3136586446461943390799527547610512539879536969718003650372794201399309143255904044437072190965030596575054397535641485610589852617888598347648607559190663
|
[
[
5.05605721,
-0.00236609,
-0.02023967
],
[
0.11288971,
8.77512641,
-0.19294477
],
[
-0.09740464,
-0.53181586,
24.1233362
]
] |
[
[
1.5137152033245136,
2.8664255400428362,
11.989582567312118
],
[
1.720473418275618,
5.752612821391248,
11.90906747182489
],
[
4.008509315642723,
1.3785018716811532,
12.052421173068028
],
[
4.280016407929848,
7.213935975229576,
11.94375216622768
],
[
2.8727711177110344,
2.277360329928933,
10.045285591053005
],
[
4.888482228908369,
5.206340254072371,
13.432296229458125
],
[
1.2963616315865398,
7.931382535056971,
10.81542355713875
],
[
1.917192503524247,
0.6939843307700079,
13.14573755442117
],
[
3.7366151626121744,
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10.146245158905211
],
[
4.74931499483902,
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14.064609983467166
],
[
5.021648115216442,
4.435539476662607,
10.730456838555614
],
[
3.2818452583356907,
4.0701319744554505,
13.000352759382185
],
[
0.33223541616073005,
1.890170291971467,
10.108332517235027
],
[
2.6197085448127004,
6.929701215392409,
13.89321324473601
],
[
3.288907686183643,
5.917163495032709,
9.960664373077625
],
[
5.025773882422293,
2.6768181616494267,
13.959716650395256
],
[
3.1126150031229813,
2.6312357883081905,
10.917688042842583
],
[
0.1999837907765683,
6.006352506489975,
13.039828291177127
],
[
0.7933313791048695,
7.094737402000623,
10.903038541562372
],
[
2.406660730929086,
1.5386278994073974,
13.056974886292002
],
[
3.4140073108325955,
-0.1484457623927144,
11.060637395682644
],
[
4.7885458173304905,
-0.005961536981973184,
13.096676966959551
],
[
0.9232170068448756,
4.31700416281582,
10.91667270712709
],
[
2.32345354563511,
4.267039286917453,
12.95530833302474
],
[
0.5481634313694772,
1.5403224078381208,
10.990030040087579
],
[
2.6809328637299092,
7.063208419799749,
12.934920248039719
],
[
3.3525010054528526,
5.865894412298019,
10.927989820930849
],
[
4.909598481443075,
2.8134447193449725,
13.003330620157197
]
] |
[
true,
true,
true
] |
H12Al4O12
|
AlH3O3
|
A3B3C
|
[
"Al",
"H",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
13,
13,
13,
13,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5335"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1834/MD_5286803226128395704761834.json
| null |
{"exfoliation_energy_per_atom": 0.07781198178571369, "material_id": "2dm-5346", "source_id": "mp-626431", "total_magnetization": 0.0, "hash": "5286803226128395704761834848807776444391932726435717696607081579944114140763215155740146573258875100999414367281851055927123814124979558542946298208080302", "id": "MD_5286803226128395704761834"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1001991285561903613320606
|
10019912855619036133206069709147957580765229234779363711992635078003068929624621102224696055697916084513698204626605929073282696275157347038471930751213604
| 2025-04-16T22:03:29
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -208.825618
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1764355639906757150165594
|
1764355639906757150165594756026268669656934533499422991795231562749049086234969131233710127983117704748615615063200891415111365005714822181577235747422392
|
7532956787631252508391986834212343263651004680988002287042974875182507387280866516899984306094447949682328210089532849842866825545441967636794284523440531
|
[
[
10.17168989,
-7e-8,
1e-8
],
[
-5.08584455,
7.92150628,
-3.86783767
],
[
2e-8,
0.41210822,
24.47584161
]
] |
[
[
1.6045551331634917,
2.8998409815241666,
23.254954035074977
],
[
-3.4812896849346626,
5.433773496391233,
-2.6469500919200337
],
[
3.481290226836508,
5.433773448475834,
-2.6469500850749763
],
[
8.567135044934663,
2.899840933608766,
23.254954041920033
],
[
0.000005351737673431387,
5.332367466160328,
-2.522905386091332
],
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true,
true,
true
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S18Ta9
|
S2Ta
|
A2B
|
[
"S",
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[
0.6666666666666666,
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16,
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16,
16,
16,
16,
16,
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16,
16,
16
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| 2
| 0
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[
0,
0,
0
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[
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/5029/MD_2889834741227040401495029.json
| null |
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PO_1002350322421999957182035
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| 2025-04-16T18:47:00
|
DS_hdv6si8yu2mv_0
| 1
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VASP
|
DFT-vdW-optB88
| -38.188346
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[] |
[] | null | 5.4021
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unknown
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CO_1043472069216250939747908
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[
true,
true,
true
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Ca3Cl6
|
CaCl2
|
A2B
|
[
"Ca",
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[
0.3333333333333333,
0.6666666666666666
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[
20,
20,
20,
17,
17,
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17,
17,
17
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/5282/MD_9129211523241008958365282.json
| null |
{"material_id": "2dm-2256", "source_id": "mp-684652", "total_magnetization": 0.0, "hash": "912921152324100895836528229703011720289766817246535114235570029532443034725848358600221376931150711813521953056108037227339615254585545073977049614151845", "id": "MD_9129211523241008958365282"}
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PO_1002456988433291797586050
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10024569884332917975860507689586882945067826744458810156275294653900909076202060760179314420323865715110512282323452032068594563588357336454489852198212263
| 2025-04-16T19:00:21
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -53.736394
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[] |
[] | null | 1.9953
|
unknown
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CO_1121172374655873084144537
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[
true,
true,
true
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Ge3O6
|
GeO2
|
A2B
|
[
"Ge",
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[
0.3333333333333333,
0.6666666666666666
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[
32,
32,
32,
8,
8,
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8,
8,
8
] | 9
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8892/MD_1243967028736470370548892.json
| null |
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PO_1002447405672066660406046
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| 2025-04-17T18:06:06
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -368.871158
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8715462166887414667241914
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[
0,
6.326900644511064,
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[
true,
true,
true
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O26Ta12
|
O13Ta6
|
A13B6
|
[
"O",
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[
0.6842105263157895,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38
| 2
| 0
|
[
0,
0,
0
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[
"twodmatpd_668"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4314/MD_1537555161432509238554314.json
| null |
{"material_id": "2dm-675", "source_id": "mp-715617", "total_magnetization": 7.95e-05, "hash": "1537555161432509238554314587508894475517892161215903180842473068952327996096578685284114161147386323125303249598047094805581693509197126682667656683827760", "id": "MD_1537555161432509238554314"}
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|
PO_1000823889911456774960971
|
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| 2025-04-16T21:28:46
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -31.475654
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2810084325388023141715313
|
2810084325388023141715313641038347660043308906860581602897770802254617069789612117542521887196470317862745431973224261771552836248471273980871143589500540
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[
true,
true,
true
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Se6Tl4
|
Se3Tl2
|
A3B2
|
[
"Se",
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[
0.6,
0.4
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[
81,
81,
81,
81,
34,
34,
34,
34,
34,
34
] | 10
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1531/MD_2798768145400146808441531.json
| null |
{"material_id": "2dm-2062", "source_id": "mp-32580", "total_magnetization": 2e-07, "hash": "2798768145400146808441531797648423280764402201521512539545945680553079998096182214776546314848093271374490977583278096219082852128561498857054768898995602", "id": "MD_2798768145400146808441531"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
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PO_1001248424513979564373898
|
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| 2025-04-16T17:08:59
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -188.680949
|
[] |
[] | null | 0.7474
|
unknown
| null | null | null | null | null | null |
CO_4728131848058580411078186
|
4728131848058580411078186260746819534873232319874885357168229978223800805009449854808558487367061879008743576565556205342024341213006200214320435844306560
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Cr8O18Zn2
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Cr4O9Zn
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A9B4C
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/5147/MD_9764814640817965228705147.json
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PO_1001459576335317520302805
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| 2025-04-16T18:31:36
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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unknown
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CO_6981708815190883589067420
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BiF5
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BiF5
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A5B
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/2049/MD_5966620476605610350652049.json
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PO_1001505568399825266115347
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| 2025-04-16T16:44:56
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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unknown
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CO_1112098987689341043712180
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I8Nb3
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I8Nb3
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A8B3
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/3948/MD_4430033101389767702783948.json
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PO_1001504519961617701005883
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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unknown
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CO_6630446955334543786368620
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MoO8V2
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MoO8V2
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A8B2C
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/5269/MD_1461869891120145191015269.json
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PO_1001617964697137021199169
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| 2025-04-16T15:44:34
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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unknown
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CO_4023942247340487715160708
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O20Se8
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O5Se2
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A5B2
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[
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[
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/4700/MD_1736690290992353845534700.json
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PO_4904437711359422398617743
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| 2025-04-16T20:36:03
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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unknown
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CO_1444911557496895933481287
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2.0693110066259996,
23.029744082462997
]
] |
[
true,
true,
true
] |
As6Pt3
|
As2Pt
|
A2B
|
[
"As",
"Pt"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
33,
33,
33,
33,
33,
33,
78,
78,
78
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_1866"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/0634/MD_5592618242674642154410634.json
| null |
{"material_id": "2dm-1874", "source_id": "mp-569581", "total_magnetization": 7.1e-06, "hash": "5592618242674642154410634296280615591909337360323074425835600367536556537567052045825807055384228558049643293041939130090391861289432165870498356320979656", "id": "MD_5592618242674642154410634"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4904938733111637808853154
|
490493873311163780885315426963523607950651041288217732038645475212695845205205994151397504997489369483505672923522589721002522319367643410432960740890330
| 2025-04-16T16:32:50
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -56.459519
|
[] |
[] | null | 1.0651
|
unknown
| null | null | null | null | null | null |
CO_9204664338684749211478471
|
9204664338684749211478471298492939436271591794419294547158593715608977325195361734202164562598418110850833218409610375125326737539071173402036583752403745
|
7142711598739912055594667988443195304690035833558597803635819663810514775423794574383023844437602749881797786211086834890369223282967723268126395637014262
|
[
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0.08272039,
0
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[
2.37445475,
7.25454454,
0
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[
0,
0,
25.743521
]
] |
[
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5.6437685328671146,
4.068718541035646,
11.753576763863661
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[
2.6064571271328854,
3.2685463889643542,
13.989944236136342
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10.497699944130671
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1.4931137173592048,
0.1092858935872696,
15.245821055869332
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[
6.258364605183786,
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4.539360153675124,
2.2114681595420973,
13.384598726452262
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13.88477783388798
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15.761624678505582
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[
1.6556313096863213,
2.528610278797771,
11.85874316611202
]
] |
[
true,
true,
true
] |
Cl6I2N2V2
|
Cl3INV
|
A3BCD
|
[
"Cl",
"I",
"N",
"V"
] |
[
0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
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[
23,
23,
53,
53,
7,
7,
17,
17,
17,
17,
17,
17
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4380"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5963/MD_7045287746603941606995963.json
| null |
{"material_id": "2dm-4391", "source_id": "mp-570829", "total_magnetization": -0.0014954, "hash": "7045287746603941606995963439655520221060888460153055497225300671594566728619185659493081620731439395762262483238694035781392641053228952821560313986021051", "id": "MD_7045287746603941606995963"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4908233839247297513212369
|
490823383924729751321236996210565619866457357332587298248252243517802410105598983869834098123262008598563325331961112811033948886775528995231148037447893
| 2025-04-16T16:43:28
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -23.220045
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8168558489994746684995141
|
8168558489994746684995141883231228957184512074159475358236679548924469474572872055260926201011076955678336436924920077019027638232439170456091916517904316
|
6102090901667191234619504160589754761905422070732908989938566819356802710326224189511709133156461217479513463043482480859172343227962640887163351831278427
|
[
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3.90411174,
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0
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[
-1.95205538,
3.38105979,
0
],
[
0,
0,
25.062119
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] |
[
[
1.95205798538904,
1.1270187963134,
13.852274515215589
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[
1.95205798538904,
1.1270187963134,
11.209844484784409
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[
0,
0,
12.5310595
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[
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2.2540409836866,
15.118339585708108
],
[
-0.0000016253890400443428,
2.2540409836866,
9.943779414291889
]
] |
[
true,
true,
true
] |
Ni2SbTe2
|
Ni2SbTe2
|
A2B2C
|
[
"Ni",
"Sb",
"Te"
] |
[
0.4,
0.2,
0.4
] |
[
28,
28,
51,
52,
52
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4984"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4151/MD_1062707614818743387894151.json
| null |
{"exfoliation_energy_per_atom": 0.07165735099999981, "material_id": "2dm-4995", "source_id": "mp-3250", "total_magnetization": 5.1e-06, "hash": "10627076148187433878941518370136636797729584892582327341395089473381064543222218003733202302862408243262150899224753539407178532304234645060757014427515504", "id": "MD_1062707614818743387894151"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4908245993034194104069448
|
4908245993034194104069448017332799318375408758854759908304503864902329346301019030904010405656048601878889384523485774093251396303018768466456518827748239
| 2025-04-16T18:26:59
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -74.829182
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1262665440578806645488589
|
12626654405788066454885899782950616625628962049045444799999820424493739194140459063430333131838937381948843764214521084107372366863693362219951899502774158
|
2345124652326076861563435099125353117262030873044869704870553185035841052154630552151077438061418758284269405677561179126193504472650860494799481306492349
|
[
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0,
0
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[
0,
12.749094,
-0.087412
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[
0,
-0.342835,
33.717044
]
] |
[
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2.115843,
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22.700949869096
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[
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0,
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0,
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31.733229618192002
],
[
2.115843,
2.10688827717,
29.583144387516
]
] |
[
true,
true,
true
] |
Br4Sb16
|
BrSb4
|
A4B
|
[
"Br",
"Sb"
] |
[
0.2,
0.8
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
35,
35,
35,
35
] | 20
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_168"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/2274/MD_3676335873974847567152274.json
| null |
{"exfoliation_energy_per_atom": 0.09110029350000026, "material_id": "2dm-172", "source_id": "mp-583234", "total_magnetization": -1.3e-06, "hash": "3676335873974847567152274620721269534659409081401093203205476912337689819547306650049971129119296314896621983946797102032616100091547676359946010000237829", "id": "MD_3676335873974847567152274"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4908965587799683824800224
|
490896558779968382480022458842023354343503151492080243700662231193105628775690137004680290865829652220887306139221008394306798444261002327250998041925785
| 2025-04-16T17:55:33
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -59.737318
|
[] |
[] | null | 4.1941
|
unknown
| null | null | null | null | null | null |
CO_5182999019125302817023627
|
5182999019125302817023627673639836586376256581530748730222234653077704081729587023819815083408203223951721647555804931562307549100631642997248627729636204
|
12042841528136399195862434393179374309703304298444943401439230533491377243517346287609876839209622060856103145896452199836191256656080000139755169677734470
|
[
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3.2793933,
0,
0
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[
0,
4.00977386,
0
],
[
0,
0,
26.10339
]
] |
[
[
0,
0.9918332825845313,
14.0220639860634
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[
1.63969665,
2.996720212584531,
12.0813260139366
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[
1.63969665,
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16.118698973253302
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[
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[
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[
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1.0719397829025779,
15.3862576884297
],
[
0,
3.076826712902578,
10.717132311570301
]
] |
[
true,
true,
true
] |
H2O4Sc2
|
HO2Sc
|
A2BC
|
[
"H",
"O",
"Sc"
] |
[
0.25,
0.5,
0.25
] |
[
21,
21,
1,
1,
8,
8,
8,
8
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5128"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/6202/MD_1665172555596403539276202.json
| null |
{"exfoliation_energy_per_atom": 0.08771841125000002, "material_id": "2dm-5139", "source_id": "mp-625150", "total_magnetization": -0.0, "hash": "1665172555596403539276202534548773438328890179102226868554138744983101509518004245588289793480110978805236548424818574402488804637834273137308672237691513", "id": "MD_1665172555596403539276202"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4915344444183040477472376
|
4915344444183040477472376452701024869238858077500721491953921177978474503192651047767366631790202296390387217840424474151414236174762870497908825959447190
| 2025-04-16T15:43:51
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -83.87478
|
[] |
[] | null | 0.1785
|
unknown
| null | null | null | null | null | null |
CO_1220757825089352063295926
|
1220757825089352063295926557681326186505158426169710381585770489699800802343695923856265042364004674685127727294489814355237839756006148308177612470478580
|
10507164300850042081531658653520277642082841056317266375009377457870245024891272976306365764245773856581169773031290309410330939281123485761598467589568968
|
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0
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[
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11.62658641,
0
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[
0,
0,
23.69029
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[
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3.6154404932079505,
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21.5102754001824
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[
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1.5034092567871
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[
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22.1868807432129
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[
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3.9054748293240222,
2.1800145998176
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[
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21.5102754001824
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[
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[
0.4825313951137735,
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[
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2.9066466025,
23.0152676421473
],
[
1.003187639813,
7.0587428831577075,
1.0642765652311001
]
] |
[
true,
true,
true
] |
Cl14Re4
|
Cl7Re2
|
A7B2
|
[
"Cl",
"Re"
] |
[
0.7777777777777778,
0.2222222222222222
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[
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_1292"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/6797/MD_7650785503723007222326797.json
| null |
{"material_id": "2dm-1301", "source_id": "mp-765923", "total_magnetization": 9.999604, "hash": "7650785503723007222326797814752375567176877793412185469381657915570749380714336272246031105722140474296245561964988682527398161352556692132033012998779659", "id": "MD_7650785503723007222326797"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4922116806457198893000539
|
4922116806457198893000539123486958024281959684060539539545784732344993445088926300627369992700504166981309871949464108435265052421905234410470105729056774
| 2025-04-16T21:56:50
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -66.755881
|
[] |
[] | null | 1.9443
|
unknown
| null | null | null | null | null | null |
CO_1161645304810671679754998
|
11616453048106716797549983593624022228508958620895721449541782038067428990145642089750999406828177830975487117186561996438863785276283364449539563631398712
|
12382672136966519487461251564951615212885222344587742425572213204331540456874855620812914013113681406903249248469100472186177863025213572844640259126084997
|
[
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0
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[
0.96788939,
6.7851362,
0
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[
0,
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22.558957
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] |
[
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6.309356854287322,
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[
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10.024639675128979
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[
5.029801991093617,
4.985368275115292,
12.53431732487102
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[
true,
true,
true
] |
I4O12
|
IO3
|
A3B
|
[
"I",
"O"
] |
[
0.25,
0.75
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[
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_3665"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5805/MD_4048728693860840147155805.json
| null |
{"exfoliation_energy_per_atom": 0.07672935062499997, "material_id": "2dm-3676", "source_id": "mp-23315", "total_magnetization": 0.0, "hash": "4048728693860840147155805883265859160430969189820201375540851674261095118542497081386402125850186094039812536584205560005555848980906460798730596503300085", "id": "MD_4048728693860840147155805"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
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PO_4922394795864270287686195
|
4922394795864270287686195584157351883837372610021306898316135075469567775834210580895920354563425218543955797213555431170323268236066952966166372691578158
| 2025-04-16T18:35:23
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -47.783962
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4986064176110442539745601
|
49860641761104425397456012561844345084898022580141546163716440366357192418210490295448438134657852772711161819565611531099116451883233337214306016871061
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[
0,
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29.268703
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[
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[
true,
true,
true
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Mo3Se4
|
Mo3Se4
|
A4B3
|
[
"Mo",
"Se"
] |
[
0.42857142857142855,
0.5714285714285714
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[
42,
42,
42,
34,
34,
34,
34
] | 7
| 2
| 0
|
[
0,
0,
0
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[
"twodmatpd_702"
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/2650/MD_8424690608589275610262650.json
| null |
{"exfoliation_energy_per_atom": 0.032710449999998836, "material_id": "2dm-709", "source_id": "mp-570122", "total_magnetization": -1.19e-05, "hash": "8424690608589275610262650189954958896173503563700142430417483545237456103315652667218818492482427352961779644368708186152248623549905469091937967655404396", "id": "MD_8424690608589275610262650"}
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{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
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PO_4921142318808972329216490
|
4921142318808972329216490733098209930227582184480508097875566438351109658052048044953503832593822806883499654635385192588403328047641457711523211192313874
| 2025-04-16T16:30:42
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -78.915354
|
[] |
[] | null | 4.4351
|
unknown
| null | null | null | null | null | null |
CO_8309496134393839745650540
|
8309496134393839745650540404157301552512383598161600637382024360767056163034559659224606821340549205190768241478951755465401249905573951049479384386254766
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7581188468481495167248424859626822583711796340832226665729059053074437995384448891933207615448639709279500232445290704563860230058725537398423787406381248
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0
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[
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0
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[
0,
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22.412351
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[
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[
2.687746564249402,
2.301291437384335,
11.2061755
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[
true,
true,
true
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Li4O8S2
|
Li2O4S
|
A4B2C
|
[
"Li",
"O",
"S"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
3,
3,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 3
| 0
|
[
0,
0,
0
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[
"twodmatpd_5254"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/7491/MD_6243551597650174038977491.json
| null |
{"exfoliation_energy_per_atom": 0.28184249928571425, "material_id": "2dm-5265", "source_id": "mp-558382", "total_magnetization": -0.0, "hash": "6243551597650174038977491156078132046203537773328019456183192372036277651662157788841890783322929903237270674534126805538075269534550072820649902692806445", "id": "MD_6243551597650174038977491"}
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{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4921672132724028222225147
|
4921672132724028222225147267528274742257181491843025178337722418084227953002359703068428738675321021564521612899029673978347522486828141192174705644333543
| 2025-04-16T16:44:56
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -5.058423
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1019626680386821428163708
|
10196266803868214281637088835747376207998625341097610427876584167364100062762604749675876814074561136630019909273479860648677726662172169546273184429808491
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0
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0,
3.59094709,
0
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[
0,
0,
23.983674
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[
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17.073876069658983
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[
1.795473545,
1.795473545,
13.45141696486302
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[
0,
0,
15.262658509098
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] |
[
true,
true,
true
] |
Ca2Zn
|
Ca2Zn
|
A2B
|
[
"Ca",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
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[
20,
20,
30
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| 2
| 0
|
[
0,
0,
0
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[
"twodmatpd_939"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4650/MD_5655202087207543153054650.json
| null |
{"exfoliation_energy_per_atom": 0.27200246, "material_id": "2dm-946", "source_id": "mp-8094", "total_magnetization": -0.0172687, "hash": "5655202087207543153054650220774673299162981250490181914026663655283818462228420771123788704704414514129153710166122648201663967808537497635034947575694172", "id": "MD_5655202087207543153054650"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4925696311491950863772211
|
4925696311491950863772211124068822729606054983371770392377623373896742933452783174967372810267263712790072428854175232180216967129554900415505595539116819
| 2025-04-16T21:13:40
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -173.968981
|
[] |
[] | null | 3.6174
|
unknown
| null | null | null | null | null | null |
CO_9101308269318107712982366
|
9101308269318107712982366683078920245574300328526247388065663657189270542783240421265878769669612663289473665087860400170863454616799366356651166234481011
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8931678095413088086443812639497880068075678113231737191949183697408121633801121232998685851424720741083102659423471391372991907339888432965111838222281470
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0
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25.01257476
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[
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[
2.74045805,
3.562568075,
12.50628738
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] |
[
true,
true,
true
] |
O14Si4Sr2Ti2
|
O7Si2SrTi
|
A7B2CD
|
[
"O",
"Si",
"Sr",
"Ti"
] |
[
0.6363636363636364,
0.18181818181818182,
0.09090909090909091,
0.09090909090909091
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[
38,
38,
22,
22,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 4
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4907"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5801/MD_1209961323289667286355801.json
| null |
{"exfoliation_energy_per_atom": 0.11214130590908944, "material_id": "2dm-4918", "source_id": "mp-559208", "total_magnetization": 0.0, "hash": "12099613232896672863558012904961487095959169878496194462362527119895062435688388882152339237261176956566079242758468983341601701418288806944136578552512102", "id": "MD_1209961323289667286355801"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4929475981255489347603778
|
492947598125548934760377868408524163985049448049099222312331241409374592760596547329379016472812519630897026712142740546410455847032460615956185375899655
| 2025-04-16T16:43:24
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -48.650686
|
[] |
[] | null | 4.3049
|
unknown
| null | null | null | null | null | null |
CO_1794271831561350026190046
|
1794271831561350026190046055306448635958151929733747207037420971470793145165705811363442977404112934522102489551261506479904718649066983050924335845187337
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6048620097998606273665335166124569020531257972259035305276173396208037967200678442664367126325308739573089092530864131231306477943648271259775572974021543
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0
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[
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26.1296517
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[
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4.872763478220075,
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[
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1.8211870907291952,
25.62004322513818
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] |
[
true,
true,
true
] |
F8Ni4
|
F2Ni
|
A2B
|
[
"F",
"Ni"
] |
[
0.6666666666666666,
0.3333333333333333
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[
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_452"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4793/MD_6020981422984258740274793.json
| null |
{"exfoliation_energy_per_atom": 0.2512173683333332, "material_id": "2dm-457", "source_id": "mp-28319", "total_magnetization": 8.0059964, "hash": "6020981422984258740274793407775222286430076872335534431811672546849905540230677681507730619975157005886824329390545635172605649435062264693723702022765667", "id": "MD_6020981422984258740274793"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4938388801726896143548833
|
4938388801726896143548833136792569221845892434629888051650375369136964835105700051796288309210992286501128447666180886401117654608319762752424465763735982
| 2025-04-16T16:22:41
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -34.327579
|
[] |
[] | null | 0.0055
|
unknown
| null | null | null | null | null | null |
CO_1517713115827790876861103
|
1517713115827790876861103437947469842021729486983606286780816971041816386291979831589828921045917174418349120308215857579995551851644132702004680479142894
|
8548407568443903694745798594927457739715006247473988553464009096584589405738300133805207827990949901118562950298138238516408337589181959967536985354947167
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[
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0,
0
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[
0,
8.06404614,
0
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[
0,
0,
23.703964
]
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[
[
0,
4.03202307,
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[
0,
0,
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[
0,
4.03202307,
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0,
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0,
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[
0,
5.96570416145044,
11.851982
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[
1.82685781,
4.03202307,
11.851982
]
] |
[
true,
true,
true
] |
AlF5Sn
|
AlF5Sn
|
A5BC
|
[
"Al",
"F",
"Sn"
] |
[
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] |
[
13,
50,
9,
9,
9,
9,
9
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4764"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4202/MD_4894750930211710558774202.json
| null |
{"exfoliation_energy_per_atom": 0.5891092485714293, "material_id": "2dm-4775", "source_id": "mvc-13902", "total_magnetization": -0.0002768, "hash": "4894750930211710558774202191625641555208919831979531136755265189115875359793368420713215787180450607783445022943450196028356346552103770620255833863219656", "id": "MD_4894750930211710558774202"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4914948974556597744901482
|
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| 2025-04-16T18:09:08
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -52.756664
|
[] |
[] | null | 7.0773
|
unknown
| null | null | null | null | null | null |
CO_1277901397598428901099844
|
12779013975984289010998443000219493485645058184573161816381749296309373168062764859436023515130381852871059375167393744902190626080965676181694952799994931
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3.537938,
0,
0
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[
0,
7.090181,
0
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[
0,
0,
24.348355
]
] |
[
[
0,
3.5450905,
14.455082699690001
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[
1.768969,
0,
14.172860916885002
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[
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13.43498401861
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[
0,
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[
0,
0,
12.772294840575
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[
1.768969,
4.83798500535,
13.43498401861
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[
0,
5.79728649465,
15.192959597965
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] |
[
true,
true,
true
] |
F6Sm2
|
F3Sm
|
A3B
|
[
"F",
"Sm"
] |
[
0.75,
0.25
] |
[
62,
62,
9,
9,
9,
9,
9,
9
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_868"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8961/MD_1083691551259355412378961.json
| null |
{"exfoliation_energy_per_atom": 0.2031701650000004, "material_id": "2dm-875", "source_id": "mp-27976", "total_magnetization": -0.0, "hash": "10836915512593554123789617031220641895765039391451308303386823395387067027165921397285617621132035600108801783376542059732703571299225584850027508278658842", "id": "MD_1083691551259355412378961"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4916327512768827899644876
|
4916327512768827899644876296827617023709596082268131018472345165262813072807092143313126407898695084154942515864359018923548874067135417920428111439575068
| 2025-04-16T18:39:28
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -87.985388
|
[] |
[] | null | 2.687
|
unknown
| null | null | null | null | null | null |
CO_1173942834825120444964718
|
11739428348251204449647184463930737067028269686179686189197472131619117154795654873170195198747307746868273641287517160645457730260036424301599986700382524
|
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|
[
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0.000105,
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[
-2.582613,
4.473531,
0.000292
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[
-0.002244,
0.000253,
24.184471
]
] |
[
[
2.582443129508,
1.491227743954,
2.1504970143659996
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2.5825713817500002,
4.473623528675001,
1.373651253081
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22.034261680422
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0.8606743940860001,
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4.473461401710001,
0.000282374342
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0.000165131881
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1.7634692291469998,
3.0550683862610004,
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0.9476644230649999,
1.4403359527450001,
21.972170615828997
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3.441409063383,
0.102946226454,
21.971823929569
],
[
3.3529656621640003,
2.9313541763320003,
21.97203192987
]
] |
[
true,
true,
true
] |
Ga6O9
|
Ga2O3
|
A3B2
|
[
"Ga",
"O"
] |
[
0.4,
0.6
] |
[
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2820"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/3809/MD_2584142048823988398053809.json
| null |
{"exfoliation_energy_per_atom": 0.10753790066666724, "material_id": "2dm-2831", "source_id": "mp-985587", "total_magnetization": -5.6e-05, "hash": "2584142048823988398053809223943668661834539978500849617666978841414327553162158572984741240170467873561808872647060954081709311672435090830969787732281113", "id": "MD_2584142048823988398053809"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4919968790655566105552294
|
4919968790655566105552294760372759735784502683307106117465429226316245591523458104235033184568025936213260083319177601588006530016987777436408526509424238
| 2025-04-16T19:02:16
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -11.414264
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7360102789614061397524383
|
7360102789614061397524383449030978301728292832262833461353870949060749525482050618754784360313287526419478948117588266892143805620601261771767496644062154
|
6420117838893879824814979178288903811011604539060976375676168159494233287017916962339048333236354550738771768523955254252023193234568226760706510589117006
|
[
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3.37956974,
0,
0
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[
-1.68978487,
2.92679317,
0
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[
0,
0,
23.541274
]
] |
[
[
1.6897865597848698,
0.9755967477356099,
1.5515206207536
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[
-0.0000016897848701097071,
1.9511964222643898,
21.9897533792464
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CTe2
|
CTe2
|
A2B
|
[
"C",
"Te"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
52,
52,
6
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_524"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/6997/MD_1289926775191061413696997.json
| null |
{"exfoliation_energy_per_atom": 0.11250426000000058, "material_id": "2dm-530", "source_id": "mp-1170", "total_magnetization": -5.05e-05, "hash": "12899267751910614136969974098393452731015811396368909301620594935385620054680988764171248971872515361255004991529238284274889934063692981628683790757092700", "id": "MD_1289926775191061413696997"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4926436197313619650814049
|
4926436197313619650814049832044584617416828763618481049520641814954469375414464974855154630859863716110820222669177797161768975721398541600852670611180071
| 2025-04-16T21:17:22
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -16.09624
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1010603714251709250851287
|
10106037142517092508512875385189740111197967698366712479728320891430708721090145630151137567797165686262274644711519249801427786200596227476694887418666850
|
11005452436063360315387491415119447059190303930393795313990461953506608068342021396674078929908185210581569572751230619250703371231271929257616434587030682
|
[
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4.22280173,
0,
0
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[
0,
4.6257385,
0
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[
0,
0,
26.364527
]
] |
[
[
2.111400865,
2.31286925,
10.00535697895944
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[
2.111400865,
2.31286925,
13.4098631886856
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[
0,
0,
12.954663811314399
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[
0,
0,
16.35917002104056
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[
0,
2.31286925,
11.67481208494398
],
[
2.111400865,
0,
14.689714915056019
]
] |
[
true,
true,
true
] |
As2Mg4
|
AsMg2
|
A2B
|
[
"As",
"Mg"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
12,
12,
12,
12,
33,
33
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4899"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/2807/MD_6460671126733363673662807.json
| null |
{"material_id": "2dm-4910", "source_id": "mp-978259", "total_magnetization": 1.811446, "hash": "6460671126733363673662807858066250971704374248716489990923535792742701309397872558769117871280909893600155881754705259328810578641371388930702442750817686", "id": "MD_6460671126733363673662807"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4926334621869426666099335
|
4926334621869426666099335270383357365361357276172534146724021678996418821293404593742416753776547722673022193680633370465452395834036865808288987132252783
| 2025-04-16T21:13:40
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -18.468501
|
[] |
[] | null | 0.8623
|
unknown
| null | null | null | null | null | null |
CO_1221875176231422477586776
|
12218751762314224775867762647294300841112535237193694337078009950341108856369894184195701100753380239539519386596110490900606710250359348496819930298268100
|
7895801037562611047429179348249322633660672231376654381235285194757575062155838667194618884075146663918521018670069412630258558649632585352500574315648747
|
[
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3.75842469,
0,
0
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[
-1.87921185,
3.25489134,
0
],
[
0,
0,
23.59166513
]
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[
[
0,
0,
11.795832565
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[
0,
0,
9.99933080410027
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[
0,
0,
13.59233432589973
],
[
-0.0000015492121799227348,
2.16992864496378,
11.795832565
]
] |
[
true,
true,
true
] |
O3Te
|
O3Te
|
A3B
|
[
"O",
"Te"
] |
[
0.75,
0.25
] |
[
52,
8,
8,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4871"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/9652/MD_1020299041259253655589652.json
| null |
{"exfoliation_energy_per_atom": 0.048268600000000106, "material_id": "2dm-4882", "source_id": "mvc-14413", "total_magnetization": -0.0, "hash": "10202990412592536555896529539635746680336796511922977792039508980428495528130349106786147371865039471221521760290207519225837010345620017830310001885982727", "id": "MD_1020299041259253655589652"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4926351490913615683182554
|
4926351490913615683182554871996149870699520429470540509460421975222574668011938766775683050875992702852760392333401094427895442838290498961601697732633439
| 2025-04-16T18:05:23
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -74.172494
|
[] |
[] | null | 0.8854
|
unknown
| null | null | null | null | null | null |
CO_1247289822555892594090513
|
12472898225558925940905136266299764610844802551265296769305151794448212563225226990966812262376244270871186137199434889540314018353285626529956508131944050
|
10651213766919997818587119913008781860839587456404989704201478258785209205240377847413115671689608632704579560650426521163179174593587080441497039941951899
|
[
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0.93150356
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[
1.1057119,
4.76003938,
0.55400414
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[
0.12086146,
0.27366297,
25.60225022
]
] |
[
[
4.569509248938183,
0.2734855458973812,
25.08306219472411
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[
4.011939886386848,
2.9246656162289253,
23.908311488658676
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[
1.6768293618907508,
2.4250089288239267,
25.880956690481487
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[
3.5469375755201296,
2.7100295522180464,
22.409626749686804
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[
4.97824432906619,
4.320590979231661,
23.95805894706586
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[
3.129085329220863,
1.5911238981519977,
25.03091251439131
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[
4.924607709485433,
3.5974270304476264,
26.560119182219946
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[
0.5894502227927313,
0.7556049169535173,
0.2292602121020716
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[
2.0210442524951415,
2.366266941219549,
1.777080683945707
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[
2.559082455500639,
3.758291840583751,
24.75885092673571
],
[
0.7640311005313652,
1.7518255316445228,
23.23013372816759
]
] |
[
true,
true,
true
] |
Cr3O8
|
Cr3O8
|
A8B3
|
[
"Cr",
"O"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2215"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/7886/MD_7183443844641149708037886.json
| null |
{"exfoliation_energy_per_atom": 0.03761037090909092, "material_id": "2dm-2222", "source_id": "mvc-671", "total_magnetization": 2.0141009, "hash": "7183443844641149708037886676561868366146564044212103779490774822672501263519863670550232450554188702107640564692296674442417385460400511410724247107051042", "id": "MD_7183443844641149708037886"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4923321274694379833543687
|
4923321274694379833543687410645600281554529675859301335318520120423143979747790623331693261956602181362140774154780067961445065902146102464312820450220428
| 2025-04-16T18:02:06
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -31.844128
|
[] |
[] | null | 2.083
|
unknown
| null | null | null | null | null | null |
CO_9532895387184345078194606
|
9532895387184345078194606703863142863416973830533013088276952977321605869730946534859220969966004066625478745314975202845032561834077324662156233080754605
|
7026139185880961196835450229944342582638883667151506140136663339872594510530295419323840767613892763913935522142228168422876197079450522888881776996441237
|
[
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0.895117
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[
2.218824,
3.865036,
0.567028
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[
3.247097,
3.432344,
24.747593
]
] |
[
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5.796244231851,
3.786051403128,
8.09312329264
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[
5.035550423096,
4.791206945352,
11.022338497741
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5.789151190260999,
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1.587089912772,
10.206042538917998
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[
4.5855299492979995,
4.188858119776,
7.337294029882999
]
] |
[
true,
true,
true
] |
O3P2
|
O3P2
|
A3B2
|
[
"O",
"P"
] |
[
0.6,
0.4
] |
[
15,
15,
8,
8,
8
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2440"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/6638/MD_9296084787735927548836638.json
| null |
{"exfoliation_energy_per_atom": 0.08162708600000101, "material_id": "2dm-2448", "source_id": "mp-684654", "total_magnetization": 0.0, "hash": "9296084787735927548836638782731313987495554814614736486759988692398688730577907967880173028938373275513442120186370921352609759613039646642393084240987377", "id": "MD_9296084787735927548836638"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4923782274931582143591729
|
4923782274931582143591729950822655295293695125302197449563809442047003769161812636969549957204721514067421277521489397628440575541021479115705783638499325
| 2025-04-16T16:04:40
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -69.262707
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2943368964229765921428854
|
2943368964229765921428854657825628292447225575889532437589664340266284624686016631082315390023329840115538699194828596279318437138721200364015483975291669
|
2700434536996795358603646495462592728489869135775468195501128020988931283582566524762655505582818050009527465835437909729464387461437625292096054371008020
|
[
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0
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[
2.87349924,
4.9770463,
0
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[
0,
0,
22.05253452
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[
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3.3180325256820997,
11.02626726
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1.43675233016558,
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2.87350195016558,
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[
1.4904089590525937,
2.457542878289631,
11.976207529591804
]
] |
[
true,
true,
true
] |
Co3FeO8
|
Co3FeO8
|
A8B3C
|
[
"Co",
"Fe",
"O"
] |
[
0.25,
0.08333333333333333,
0.6666666666666666
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[
26,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4682"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1960/MD_7090438352786779181401960.json
| null |
{"exfoliation_energy_per_atom": 0.05606599083333297, "material_id": "2dm-4693", "source_id": "mp-765922", "total_magnetization": 6.9657287, "hash": "7090438352786779181401960842723761360904007557477660514139194154711478837610731843145929130592183079788484847287830816370557324895538124522277489327926630", "id": "MD_7090438352786779181401960"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1002901789059308259450193
|
10029017890593082594501931902792577386076358975277109819568757924642706478162900265676296751911641506861224284514067993166521498634015867918748729464755485
| 2025-04-16T16:10:41
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -24.229362
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4519345766586091665746981
|
4519345766586091665746981409496691778322926981774247927940570865879457858649391544053736461796062810692288813298909030719074749791871531909495326194130994
|
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|
[
[
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0.000116,
0
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[
-0.000559,
4.167825,
0
],
[
0,
0,
23.289565
]
] |
[
[
0.043326771423999995,
2.127525834624,
1.13061522249
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[
2.127518771424,
0.043671334624,
22.15894977751
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[
0.043630981842,
2.127830094317,
21.311954877589997
],
[
2.127822981842,
0.043975594316999995,
1.97761012241
]
] |
[
true,
true,
true
] |
Te2Y2
|
TeY
|
AB
|
[
"Te",
"Y"
] |
[
0.5,
0.5
] |
[
39,
39,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2414"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/7918/MD_9368293870732357962007918.json
| null |
{"exfoliation_energy_per_atom": 0.00932842499999964, "material_id": "2dm-2422", "source_id": "mp-22562", "total_magnetization": -0.0007041, "hash": "9368293870732357962007918316898396244853992362460912724152002094123457405019838220035479205331651070428188803825396009130924880551077604740093385505835789", "id": "MD_9368293870732357962007918"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003039468067462051253581
|
10030394680674620512535819341419089887423589770012417752909701352396704245404327084153753361670198951924301295527935709212313762575436760449787105827838146
| 2025-04-16T16:54:34
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -29.062172
|
[] |
[] | null | 3.6055
|
unknown
| null | null | null | null | null | null |
CO_7437985027604221090842846
|
7437985027604221090842846805196788755542228209595089075183962459172426416851500428524573021793087009369515335808282192407024281225538371754097898763834732
|
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|
[
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7.75880707,
0,
0
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[
0,
7.75880707,
0
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[
0,
0,
26.75385
]
] |
[
[
1.9263947926703842,
0,
1.062531828135
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[
5.832412277329615,
0,
1.062531828135
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[
0,
5.832412277329615,
25.056288788265
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[
0,
1.9263947926703842,
25.056288788265
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[
3.879403535,
0,
2.539402136451
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[
0,
0,
2.562320554515
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[
2.0072424933966326,
5.751564576603366,
26.4363353082
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[
5.751564576603366,
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26.4363353082
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2.0072424933966326,
26.4363353082
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26.4363353082
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[
0,
3.879403535,
23.579418479949002
],
[
0,
0,
23.556500061885
]
] |
[
true,
true,
true
] |
Br8Zn4
|
Br2Zn
|
A2B
|
[
"Br",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
30,
30,
30,
30,
35,
35,
35,
35,
35,
35,
35,
35
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_162"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/7870/MD_8955886712381865718347870.json
| null |
{"material_id": "2dm-165", "source_id": "mp-567471", "total_magnetization": -0.0, "hash": "8955886712381865718347870030783842552707056437433672510474484456071273973664579216859928529319461376080114934625059623398627605807651926105733100168954503", "id": "MD_8955886712381865718347870"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003055631174064043551963
|
10030556311740640435519635018786470381022956611624973476395731498458202633492568930715810095530889054684264659777205961888048309653157123162699079487484045
| 2025-04-16T16:20:57
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -10.732506
|
[] |
[] | null | 0.1315
|
unknown
| null | null | null | null | null | null |
CO_1217247479933352876048371
|
12172474799333528760483711560736675939326768537362407633605539500643213349165214571027033313458705254352090698462666378285218429348280778395294245608696238
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11035453683756901966925869320501618875938428029002809295265236711688910398713521877024284504968387099821218071821605633833581197321496113962698956611091075
|
[
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0,
0
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[
0,
4.75928281,
0
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[
0,
0,
22.353476
]
] |
[
[
0,
2.379641405,
10.08389198225844
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[
0,
0,
12.66765829490572
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[
2.376963585,
0,
10.09593134089728
],
[
2.376963585,
2.379641405,
11.85947038193856
]
] |
[
true,
true,
true
] |
Ca3Si
|
Ca3Si
|
A3B
|
[
"Ca",
"Si"
] |
[
0.75,
0.25
] |
[
20,
20,
20,
14
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_6058"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5113/MD_1211144882186344505735113.json
| null |
{"material_id": "2dm-6072", "source_id": "mp-1016240", "total_magnetization": -0.0, "hash": "12111448821863445057351138058068688480124067023894081638108057440893775686681426872830627424819463602355792107574608994333076990957808345508659630046605152", "id": "MD_1211144882186344505735113"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003158819739332187509430
|
10031588197393321875094309277818206009645583611037830648318433628447975367619017367166015886710689523171300637725480045424632865576149289006952617833579998
| 2025-04-16T21:52:07
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -133.985437
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1293683033479114698584832
|
12936830334791146985848329139133079410765953772853155745375254360481123200762127926362407846274593296082991685252234089129217861418083929029527263110030161
|
50608182585446978830151647980319038785018601900546629236322416206585104433160026907143978559621794849247531899627167705487662223323333230667185548686475
|
[
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3.74284,
0,
0
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[
0,
16.407779,
-5.548819
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[
0,
-0.015673,
28.437501
]
] |
[
[
0.93571,
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23.583950926991
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2.80713,
8.811047058895001,
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0.93571,
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23.924296447026002
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[
0.93571,
4.042595551746,
-1.035614447026
]
] |
[
true,
true,
true
] |
Ta6Te18
|
TaTe3
|
A3B
|
[
"Ta",
"Te"
] |
[
0.25,
0.75
] |
[
73,
73,
73,
73,
73,
73,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_270"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/9862/MD_1202702525584954253299862.json
| null |
{"exfoliation_energy_per_atom": 0.07645064999999995, "material_id": "2dm-274", "source_id": "mp-525", "total_magnetization": 4.2e-06, "hash": "12027025255849542532998629685236644019301260407463327613710127601290089411844653659955536727093510190854355235806213108845653300194415868931066975355216945", "id": "MD_1202702525584954253299862"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4931734828149083040830305
|
4931734828149083040830305668460543330981450323438189291182015002609823199224203879272089117727802974166476113565538195065694467615350704394284224041221593
| 2025-04-16T17:19:09
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -11.31369
|
[] |
[] | null | 0.5957
|
unknown
| null | null | null | null | null | null |
CO_9765921762800235612922681
|
9765921762800235612922681284046364136282933106071889094746240822851010369079883233073545668110999449615617215727307992218827361093056440941291756562477665
|
11840158299855240133745847290581122620743962654008150690797473453743121890211030086949698953166226892473158582642345111297977581766390792561248234650405966
|
[
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0,
0
],
[
-2.23931241,
3.8786024,
0
],
[
0,
0,
28.110702
]
] |
[
[
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2.5857362262008,
0.54365366789748
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[
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2.5857362262008,
3.45073653279252
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[
0,
0,
27.23122579840866
],
[
0,
0,
4.87386640228134
]
] |
[
true,
true,
true
] |
Te2Tl2
|
TeTl
|
AB
|
[
"Te",
"Tl"
] |
[
0.5,
0.5
] |
[
81,
81,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_720"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8609/MD_1061660089269221667108609.json
| null |
{"exfoliation_energy_per_atom": 0.09633715875000015, "material_id": "2dm-727", "source_id": "mp-1943", "total_magnetization": -0.0, "hash": "10616600892692216671086099352652937536941638825134126718284731691267593572430067533178856168033229466025050629161065598872334981982502312377123868112728667", "id": "MD_1061660089269221667108609"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4931884147689700494073471
|
4931884147689700494073471658786888332089744125193171845205382391651076441278308514915717012669674627547450938999168496100263245924903807679227521369503954
| 2025-04-16T20:21:52
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -9.301957
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1224213240695598746573868
|
12242132406955987465738682072303717040518080670887102702544838389355135675018864417303057224017822406053250826774803183579228157285403077883948227476624966
|
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|
[
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0.00000193,
0.00001327
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[
-2.18421882,
3.78904347,
0.00000789
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[
0.00006064,
0.00007662,
20
]
] |
[
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2.18425009977901,
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8.946845273075093
],
[
0.000029487605440118352,
2.52702075810989,
8.946695887004166
]
] |
[
true,
true,
true
] |
PtSb
|
PtSb
|
AB
|
[
"Pt",
"Sb"
] |
[
0.5,
0.5
] |
[
51,
78
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2903"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4282/MD_3355092149698235840564282.json
| null |
{"material_id": "2dm-6457", "source_id": "mp-1067644", "total_magnetization": -1.3e-06, "hash": "3355092149698235840564282173280101313242703714995125703357295621429200065605178473615013462576433611137326354934757022896933137412149538995944908785769771", "id": "MD_3355092149698235840564282"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4936325870081622083438184
|
4936325870081622083438184120355975662819469464658662250802870573174698707341917785674416564580554798605984951038433530969468340062054751345040480746831976
| 2025-04-16T20:20:45
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -19.721855
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5523527909760472166199636
|
5523527909760472166199636748278431054216067617383988376647575518917270431406133977373638508165492850069401405144121242086537444066546068761779228281786887
|
878538718093506742322813306445697232110688901089982760770507427807629790845211128072296577036769808093518501696463231022388926675695940730577770734414028
|
[
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0,
0
],
[
0,
4.94185933,
0
],
[
0,
0,
27.061876
]
] |
[
[
1.492773575,
1.2354648325,
16.89348136369764
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[
1.492773575,
3.7063944975,
15.27656782942388
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[
1.492773575,
1.2354648325,
11.785308170576121
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[
1.492773575,
3.7063944975,
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[
0,
1.2354648325,
14.34069942017884
],
[
0,
3.7063944975,
12.72117657982116
]
] |
[
true,
true,
true
] |
Mg4Ti2
|
Mg2Ti
|
A2B
|
[
"Mg",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
12,
12,
12,
12,
22,
22
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_3320"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8709/MD_7181840072957669738678709.json
| null |
{"exfoliation_energy_per_atom": 0.2843119425, "material_id": "2dm-3331", "source_id": "mp-1094344", "total_magnetization": 1.0695728, "hash": "7181840072957669738678709991316785784299344346560369816407379301007530875251901201891482585383379013408786646004704679056363487175925012905189127430092335", "id": "MD_7181840072957669738678709"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4936229318672898308460664
|
493622931867289830846066406689705130950705403046166510766277332872774604981625666311342323704170385542525396419277093622484004915020240717437140198546801
| 2025-04-16T15:44:14
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -11.748472
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1152826800569497809576128
|
11528268005694978095761281279785308627962409837035035233644800425542267955541526852289821244056566206897233179210795255464484387693011080719168943437495267
|
5944058256565926628869903306030295002595776485770590841398831663448763285920883460176618855284294703150865680217141119381638994807774338200911774461363620
|
[
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0,
0
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[
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4.14076249,
0
],
[
0,
0,
24.159589
]
] |
[
[
0,
0,
18.058612201877867
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[
0,
0,
14.427023476425129
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[
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2.76050970692083,
16.242805759357
],
[
2.3906728073370807,
1.38025278307917,
16.242805759357
]
] |
[
true,
true,
true
] |
Au2Sr2
|
AuSr
|
AB
|
[
"Au",
"Sr"
] |
[
0.5,
0.5
] |
[
38,
38,
79,
79
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_384"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/9810/MD_8385876366087759291229810.json
| null |
{"material_id": "2dm-389", "source_id": "mp-30428", "total_magnetization": 0.1144372, "hash": "8385876366087759291229810291670133779033173302385057008535058891600341454154568995819732403119704589421457041688812696602671245962011736042909642491675943", "id": "MD_8385876366087759291229810"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1004917680497665875408649
|
10049176804976658754086499152687327626112608603878198453640458370154371454965351649194856003087501611272576734048485094883938426799995325195472585745862679
| 2025-04-16T15:44:13
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -15.919066
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2857588949993543813801606
|
2857588949993543813801606696833876575432268841130652801057246564920488783835479852030367712342722247350221552219012094393627974593443575282519532878781899
|
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[
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0,
0
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[
0,
3.34065581,
0
],
[
0,
0,
22.400849
]
] |
[
[
0,
1.670327905,
11.2004245
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[
1.32749507947941,
1.670327905,
12.40568381174882
],
[
1.32772842052059,
1.670327905,
9.99516518825118
]
] |
[
true,
true,
true
] |
CoO2
|
CoO2
|
A2B
|
[
"Co",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
27,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_3005"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/6181/MD_8033949731750075902906181.json
| null |
{"exfoliation_energy_per_atom": -2.1280000000345467e-05, "material_id": "2dm-3016", "source_id": "mp-1063268", "total_magnetization": 2.9535744, "hash": "8033949731750075902906181318057656665501237064313751246760255090072065563835255999230266511925104195528564494596887212730475050433813168500488496396722957", "id": "MD_8033949731750075902906181"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1005133813325537478507922
|
10051338133255374785079224760360201551598864937324228288510000493378347555648265841155204025954525644507742940651494007848750736601490833370888873843804753
| 2025-04-16T17:41:42
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -86.843147
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1114805938167313409215164
|
11148059381673134092151640578514676075702013548923465496690352742619197778654786023601475308237666058004506365799047697373968406758450592054556903665961087
|
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|
[
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[
1.48742356,
16.81827707,
4.37677937
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[
0.00635677,
0.01840694,
26.84128838
]
] |
[
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1.7758781303886673,
9.74140145733794,
28.63870571170039
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[
3.6055913319380117,
7.094604537565151,
3.0048243110385657
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[
1.4028900842732706,
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5.162858898659987
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3.978298806132793,
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26.482985988429057
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[
3.4833501001296376,
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4.10991140632872
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[
1.8979700399601136,
4.966975304076669,
27.53483956682409
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[
-0.00012043284667329998,
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0.0006179159686312
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[
1.465468212717808,
13.971458933309258,
4.575448044804968
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[
3.9158434755607554,
2.8646942618088467,
27.06936094593707
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[
3.197187764127666,
10.849614223129018,
6.747901582193012
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[
2.1842634292627894,
5.986304633063061,
24.896554597604762
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[
3.6551131381338635,
16.71166000319445,
29.44656011269985
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[
1.7262618468730726,
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2.1977131141416106
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3.2749828223067246,
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[
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3.431025142283645
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[
3.7905563611905997,
11.983451091338555,
28.214080609739966
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[
2.106312137630277,
9.706906920166501,
25.619067500228198
]
] |
[
true,
true,
true
] |
Br10Y7
|
Br10Y7
|
A10B7
|
[
"Br",
"Y"
] |
[
0.5882352941176471,
0.4117647058823529
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[
39,
39,
39,
39,
39,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_423"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/0159/MD_6141428379223067653880159.json
| null |
{"exfoliation_energy_per_atom": 0.0774980111764707, "material_id": "2dm-428", "source_id": "mp-27513", "total_magnetization": 0.0578514, "hash": "6141428379223067653880159417971667708500876449280191050391855774285447347189919342710385083183880283229617268196531646839266045441676634966268144279885236", "id": "MD_6141428379223067653880159"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1005531229422504318786198
|
10055312294225043187861980483161619038755890143290221205344326573701518594913037239834985141342583490691051343733973369572267850183379114960498208769027239
| 2025-04-16T15:09:27
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -11.812337
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1199387556467972977924789
|
1199387556467972977924789540639058511438363770223444273291200230147250343132201243868665394695535385678245048999321013815062626317884139967086203702418360
|
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|
[
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0
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[
-3.37874376,
7.54626169,
0
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[
0,
0,
20
]
] |
[
[
0,
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10
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[
3.58758104,
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10
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[
2.7054534245718687,
2.304265984740853,
10
],
[
1.0909648954281312,
4.517566455259147,
10
]
] |
[
true,
true,
true
] |
KSb3
|
KSb3
|
A3B
|
[
"K",
"Sb"
] |
[
0.25,
0.75
] |
[
19,
51,
51,
51
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_6165"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/3672/MD_7013530201987456952273672.json
| null |
{"material_id": "2dm-6183", "source_id": "mp-1064272", "total_magnetization": -1.7e-06, "hash": "7013530201987456952273672540348745354211762899726898260423416869601790701253433941168534012099131823666337857384235854787841104685993351240423500681236983", "id": "MD_7013530201987456952273672"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1005514697924509553201650
|
10055146979245095532016501680619349929165652549856670905201661221450684225023348638511692020763472319144848417900924956203520589586492434091772287690837041
| 2025-04-16T17:15:37
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -50.408586
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8939165461209914007383262
|
8939165461209914007383262520200319964179620723725282102983973001542823338808596027491756233282844219702039736443596613520712666724504383475320205865404198
|
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|
[
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0
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[
0,
11.18092075,
0
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[
0,
0,
29.060994
]
] |
[
[
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[
0,
9.743464569532318,
16.066881715784458
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] |
[
true,
true,
true
] |
Au2Bi12
|
AuBi6
|
A6B
|
[
"Au",
"Bi"
] |
[
0.14285714285714285,
0.8571428571428571
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
79,
79
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_2142"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1412/MD_5126802950990189343781412.json
| null |
{"exfoliation_energy_per_atom": 0.23409750249999983, "material_id": "2dm-2149", "source_id": "mp-608366", "total_magnetization": -3.9e-06, "hash": "5126802950990189343781412714318605400401057900982603956342130591521552804906179407332069395185173550867997337507189120032942575921084934818906266188232950", "id": "MD_5126802950990189343781412"}
|
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|
PO_1004378507274767887027147
|
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| 2025-04-16T18:34:37
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -61.351866
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2431946710719439519729160
|
2431946710719439519729160875405953210832648730174454502176977455607249188044817413792481444556296062665901043452382345613332629313460540163999726005232291
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7455928147442271938955896966985735363354521539204501214319169162258479321983220934932910298617562988261062803007909970926424868586259155481878844402337285
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[
0.0160284,
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25.46311354
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[
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2.1972292870156522,
2.0336454472502568,
23.722567962113306
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] |
[
true,
true,
true
] |
N6Pb6
|
NPb
|
AB
|
[
"N",
"Pb"
] |
[
0.5,
0.5
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[
82,
82,
82,
82,
82,
82,
7,
7,
7,
7,
7,
7
] | 12
| 2
| 0
|
[
0,
0,
0
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[
"twodmatpd_328"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1031/MD_1097278761382668937071031.json
| null |
{"material_id": "2dm-333", "source_id": "mp-9548", "total_magnetization": -1.9e-06, "hash": "10972787613826689370710313286102954193991372783140345647404071983327011715918106424345426382039814511262928694762857364628505102757423995147708742119016489", "id": "MD_1097278761382668937071031"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1004670060133513774532994
|
10046700601335137745329946988548283942963625061386337544925349337090853307091375977612354340947676849620883710708143139178837548985757190481898314968194465
| 2025-04-16T17:18:49
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -64.738305
|
[] |
[] | null | 3.702
|
unknown
| null | null | null | null | null | null |
CO_2251760784737086626484019
|
2251760784737086626484019906974259000292318311576322472055854942490963593706273976724278848922705175030987270403892004031803732152975295682013728465812066
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[
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[
3.195136305,
3.2314913483990186,
14.033046174263479
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[
true,
true,
true
] |
Cl10La2Sr2
|
Cl5LaSr
|
A5BC
|
[
"Cl",
"La",
"Sr"
] |
[
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
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[
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 14
| 3
| 0
|
[
0,
0,
0
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[
"twodmatpd_5249"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5164/MD_1005595267927362827295164.json
| null |
{"material_id": "2dm-5260", "source_id": "mp-754999", "total_magnetization": 0.0, "hash": "10055952679273628272951642698094518284376923096341841763342341155195110018867796695282731354809265701486148942561568335463112642195050550092544774682465511", "id": "MD_1005595267927362827295164"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1004868894271299594217383
|
10048688942712995942173830425644448750588766642000660591001114477989840721655159203837570886420945219317305812213879743545400120625698629352458085564113826
| 2025-04-16T21:23:51
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -15.589989
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1276326231029062787148752
|
12763262310290627871487528074938893191434165617766271212958101473622210990448002171813302844470834416060572288296601614027858711083028019416559013174562838
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0
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[
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0
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0,
22.695846
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[
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2.0526946193595403,
1.1851214815440199,
20.95470489646866
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0,
0,
0
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[
true,
true,
true
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La2Si
|
La2Si
|
A2B
|
[
"La",
"Si"
] |
[
0.6666666666666666,
0.3333333333333333
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[
57,
57,
14
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| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_300"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/1202/MD_1037365403463349625661202.json
| null |
{"material_id": "2dm-304", "source_id": "mp-1334", "total_magnetization": 0.3011068, "hash": "10373654034633496256612026123910164121889647418550463297559924493273492557012122297694060063522443553941360969626518142995014185409729665546420139370859078", "id": "MD_1037365403463349625661202"}
|
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|
PO_1003467374748054014123684
|
10034673747480540141236846509254630173189316586436220148372442242701708405665872460610921801833629250561662555599833745899810681913553558170153231605656728
| 2025-04-16T16:57:33
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -79.820406
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1087352116611378585929019
|
10873521166113785859290196361536960146139681159573697245896859662208626372115500949595538740925545015630535344746468674424659586803790039724209746002825365
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3396044811615613275194421562640459883702089103547497731019213618672196984694175383977801311520766527725837621798983850135319755388052301653810236297502871
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0
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1.79006453,
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0
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60.338868
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[
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31.2100109650374
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36.3662900485812
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[
5.487600618847167,
4.027863527563006,
34.815412192150795
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] |
[
true,
true,
true
] |
Bi3F12Rb3
|
BiF4Rb
|
A4BC
|
[
"Bi",
"F",
"Rb"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
37,
37,
37,
83,
83,
83,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5906"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8756/MD_1098952850396412027248756.json
| null |
{"exfoliation_energy_per_atom": 0.14566601055555495, "material_id": "2dm-5917", "source_id": "mp-675881", "total_magnetization": 0.1157597, "hash": "1098952850396412027248756483260006936056734242150803983988731082119141242506671418393933268959099391338522711878052981112651299645616101305736753305017084", "id": "MD_1098952850396412027248756"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003720554702859627773016
|
10037205547028596277730168732095667327489511395567821302449140904190056707404981738929478114375282406197530773624516140569050701787119631661214473444835526
| 2025-04-16T20:40:01
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -131.353685
|
[] |
[] | null | 1.0398
|
unknown
| null | null | null | null | null | null |
CO_4623369623902088318668455
|
4623369623902088318668455123138827735371436773941644820940865134134914229739246588888165857991202781529080470009435766451992509308144170281440393550865322
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0
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[
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5.363655030316,
3.096701236629,
3.701786409824
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[
0,
0,
2.494902749536
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] |
[
true,
true,
true
] |
B18Te9
|
B2Te
|
A2B
|
[
"B",
"Te"
] |
[
0.6666666666666666,
0.3333333333333333
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[
5,
5,
5,
5,
5,
5,
5,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 27
| 2
| 0
|
[
0,
0,
0
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[
"twodmatpd_205"
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data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/4654/MD_1194787098243760290564654.json
| null |
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|
PO_1003738985903194249698971
|
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| 2025-04-16T20:10:41
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -70.588483
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3309018327803074939918908
|
3309018327803074939918908748247592543843648471726768346196890439347599099420870913155452244678874742196396314423949933691037236440085045055412942593628846
|
2943600230228246826362134508745933684429198679160511439176325719182207762661024295434716598967559292028337358869183424624743542828941997948136129866624305
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0
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15.19287468,
0
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[
0,
0,
24.599429
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[
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0,
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[
1.868010575,
9.810657075089235,
13.689638325198121
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] |
[
true,
true,
true
] |
Ni2Ta2Te10
|
NiTaTe5
|
A5BC
|
[
"Ni",
"Ta",
"Te"
] |
[
0.14285714285714285,
0.14285714285714285,
0.7142857142857143
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[
73,
73,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_4977"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/9978/MD_1294908896062904673089978.json
| null |
{"exfoliation_energy_per_atom": 0.07373581571428556, "material_id": "2dm-4988", "source_id": "mp-8998", "total_magnetization": 7e-07, "hash": "12949088960629046730899786383811523999729512189242344943221492066773050812449666908694741615179505770757044420734221390566062476285197899923757126923127023", "id": "MD_1294908896062904673089978"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003757336570581696367631
|
10037573365705816963676311672702251866520723167823481233267636759270814198842287367733176692104399312836279131649107696347377487010889807656734181389159435
| 2025-04-16T21:13:40
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -45.637312
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1040871480844045463944083
|
10408714808440454639440831440747324386611701681520674426404798471956441769067473315714392393789506316840324186789231369032551769645328408226203172917284995
|
13224490727614972135317523852899383466294749411880954382758338709759237527120342775930701174357904048557928412825201646057275460189708852669415666922000531
|
[
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0
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[
0,
6.703957,
0
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[
0,
0,
22.924308
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[
[
3.3519785,
0,
0
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[
0,
3.3519785,
0
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[
2.2092421016509998,
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1.143902886867,
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1.143902886867,
21.442870444116
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[
4.494714898349,
4.495881386867,
21.442870444116
]
] |
[
true,
true,
true
] |
Ir2Pb8
|
IrPb4
|
A4B
|
[
"Ir",
"Pb"
] |
[
0.2,
0.8
] |
[
77,
77,
82,
82,
82,
82,
82,
82,
82,
82
] | 10
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_1538"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/2371/MD_1139815027580033728472371.json
| null |
{"material_id": "2dm-6413", "source_id": "mp-1080586", "total_magnetization": -2e-07, "hash": "11398150275800337284723718844324959700791489854837952422512321151601578457678211357704845549792296212135444057695308939374372479095139945611819968062384563", "id": "MD_1139815027580033728472371"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003905730235566048315296
|
10039057302355660483152966664994362508927255267930414041993203996325286126746112382378393593521316377093828255900009317249527932135842176722032139212426647
| 2025-04-16T21:22:14
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -79.236357
|
[] |
[] | null | 4.134
|
unknown
| null | null | null | null | null | null |
CO_3251382808016413216880533
|
3251382808016413216880533212267826899914545618027572142732665026926503565012739797266418150869764522643410590344884851918239695807365574764724081881311878
|
2763545537934371912753311027579463648824883110536662142526372684545824059711823877367460760372579809904106676673875821137008662058784647003024819690536808
|
[
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0,
0
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[
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4.76968565,
0
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[
0,
0,
26.106037
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[
[
0,
0,
13.0530185
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[
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14.70134453906705
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[
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[
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14.25839844914102
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[
2.7537791624622083,
3.055042087474213,
14.25839844914102
]
] |
[
true,
true,
true
] |
H2O6P2Zr
|
H2O6P2Zr
|
A6B2C2D
|
[
"H",
"O",
"P",
"Zr"
] |
[
0.18181818181818182,
0.5454545454545454,
0.18181818181818182,
0.09090909090909091
] |
[
40,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_3741"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/7433/MD_2345053825915085028677433.json
| null |
{"exfoliation_energy_per_atom": 0.04816815272727215, "material_id": "2dm-3752", "source_id": "mp-24030", "total_magnetization": -0.0, "hash": "2345053825915085028677433458068577355050041808649689212365512730524503909436683949283457014934393053473742443049984859211888351076329251963294371819265676", "id": "MD_2345053825915085028677433"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1003994103160893020859364
|
10039941031608930208593649722893359959856839000372583543034146448596380952605484984833665503497782156126780499902803892456182491944766981409487833661810892
| 2025-04-16T16:26:45
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -39.703356
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5203659532421666759203525
|
5203659532421666759203525897529873680123420567299500453974426503298725438098818267238145129853541276631278041562171027794616201682241730976900610012078366
|
8160859053370761156320420884806234121346196181360171319030111320104462157774388319780568134681499983548362787256935153641051563517270151983178546546812546
|
[
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0,
0
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[
3.49836216,
6.05934019,
0
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[
0,
0,
21.17338057
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] |
[
[
0,
0,
11.007528586000817
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[
3.49835833163817,
2.01977804355327,
10.165851983999183
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[
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11.206369073336521
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11.206369073336521
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6.996727005099228,
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[
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9.967011496663478
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[
8.621478641316825,
3.101511389501295,
11.206369073336521
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] |
[
true,
true,
true
] |
Ge2P6
|
GeP3
|
A3B
|
[
"Ge",
"P"
] |
[
0.25,
0.75
] |
[
32,
32,
15,
15,
15,
15,
15,
15
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_5492"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/8611/MD_1137656032398914159598611.json
| null |
{"exfoliation_energy_per_atom": 0.34982971625000037, "material_id": "2dm-5503", "source_id": "mp-7542", "total_magnetization": 1.51e-05, "hash": "1137656032398914159598611478561360575790112206752273148282589141351432244649337512399990730862946454959563038148413325286198512513691507293154098383488905", "id": "MD_1137656032398914159598611"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_1004134409607539516315647
|
10041344096075395163156475670916046113828713933111023270546972672134053004612853073845115754402392582938366810048448242290316763478005832001937169519448651
| 2025-04-16T20:11:54
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -6.16777
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8140218459576113882604088
|
8140218459576113882604088182503765021525289664709104488802353266964705046146474155581572320961785265210649545646703202630996289672285227519390017939949135
|
10880510120591572933312793356199006194924455682775991442854095357133914976038968672028381161891325193931608254801773435816577751345155514175933213040468290
|
[
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0,
0
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[
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4.12216297,
0
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[
0,
0,
20
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] |
[
[
-0.000002376597339732561,
2.74811002072099,
7.70726
],
[
0,
0,
7.70726
]
] |
[
true,
true,
true
] |
InSb
|
InSb
|
AB
|
[
"In",
"Sb"
] |
[
0.5,
0.5
] |
[
49,
51
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_938"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/5181/MD_3931128281313908024055181.json
| null |
{"material_id": "2dm-6392", "source_id": "mp-7991", "total_magnetization": 1.6e-06, "hash": "3931128281313908024055181445818960041800327954250699541485423515353988035338705359210432306059678235073370349995318172483855743284329722723206201171367359", "id": "MD_3931128281313908024055181"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4960533380154460758178791
|
4960533380154460758178791877930559797875436372934182955792768084962155824961614705741529489511940298147135607211013605995729490443560603853058608900288085
| 2025-04-16T17:14:02
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -19.867043
|
[] |
[] | null | 0.2847
|
unknown
| null | null | null | null | null | null |
CO_1150777847175284754960948
|
11507778471752847549609485558702988106733919377304915298174173659307180498569191576384065627742316977442537969207233612110121024791213571150008313154084025
|
5296954551341601650971089493231057404404579363153453943295537468991110172807552192930534883726122788997274637178874997752473339271000784782741220357003361
|
[
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7.35641282,
0,
0
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[
0,
5.24754487,
0
],
[
0,
0,
24.809388
]
] |
[
[
3.67820641,
0,
12.404694
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[
0,
2.623772435,
12.404694
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[
1.839103205,
3.9356586525,
13.916415603228598
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[
1.839103205,
1.3118862175,
10.8929723967714
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[
5.517309615,
1.3118862175,
10.8929723967714
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[
5.517309615,
3.9356586525,
13.916415603228598
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[
3.67820641,
1.783455787733576,
14.24207504243508
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[
3.67820641,
3.464089082266424,
10.56731295756492
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[
0,
4.4072282227335755,
10.56731295756492
],
[
0,
0.840316647266424,
14.24207504243508
]
] |
[
true,
true,
true
] |
Cd2Cl8
|
CdCl4
|
A4B
|
[
"Cd",
"Cl"
] |
[
0.2,
0.8
] |
[
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | 10
| 2
| 0
|
[
0,
0,
0
] |
[
"twodmatpd_3209"
] | null |
data/MD/6422/MD_8361437096859737127706422.json
|
data/MD/0809/MD_6558576399710864909210809.json
| null |
{"exfoliation_energy_per_atom": 0.0747466859999999, "material_id": "2dm-3220", "source_id": "mp-1080124", "total_magnetization": 4.0042346, "hash": "6558576399710864909210809299227162491680492893968903709094655221845900963774636056806533118331126534728328544257070702755061586809879360901684777911336382", "id": "MD_6558576399710864909210809"}
|
{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
PO_4957993678765623519137462
|
4957993678765623519137462717811373331036276527893177117851063380131374368225521360362216690346076780004614066237000647210443267251339792249422640128911418
| 2025-04-16T16:23:01
|
DS_hdv6si8yu2mv_0
| 1
|
VASP
|
DFT-vdW-optB88
| -15.676107
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8056479554126254095933115
|
8056479554126254095933115648425570269885079650960598771014993577245105733990839890625937187339134567247104455479175781510218275390862939793879395264516132
|
128578023535008650198546353282808000829582876854397528554334157041055254476069182781777844573598164328774037570589763252131664179143418854154331853687257
|
[
[
6.28967232,
1e-8,
0
],
[
-3.14483665,
5.44701621,
0
],
[
0,
0,
20
]
] |
[
[
3.1448391415029904,
1.8156702609946,
5.74646
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[
-1.6347358430196105e-7,
1.8172311529611653,
5.74646
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[
-1.571068284306273,
4.538400636021564,
5.74646
],
[
1.571067467779858,
4.538400641017271,
5.74646
]
] |
[
true,
true,
true
] |
Pb3Sc
|
Pb3Sc
|
A3B
|
[
"Pb",
"Sc"
] |
[
0.75,
0.25
] |
[
21,
82,
82,
82
] | 4
| 2
| 0
|
[
0,
0,
0
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/5521/MD_1307819275070736489345521.json
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PO_4957604144427371776402909
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| 2025-04-16T17:47:31
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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[] |
[] | null | 0.1344
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unknown
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CO_6816669331141645912749506
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Cu4O12Se4
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CuO3Se
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A3BC
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data/MD/4659/MD_7248881502837813586284659.json
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PO_4957289484209676121797184
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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[] | null | 0
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unknown
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CO_8698242922543070659316717
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IrPb3
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IrPb3
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A3B
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DS_hdv6si8yu2mv_0
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VASP
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DFT-vdW-optB88
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unknown
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CO_2506344314180283754997674
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BePb2
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BePb2
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A2B
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PO_4959432352636386713278067
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|
DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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[] |
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unknown
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CO_9790734947119957985474702
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O18Te8
|
O9Te4
|
A9B4
|
[
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[
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/8218/MD_8150460283421658472488218.json
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PO_4965007237958389023593562
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DS_hdv6si8yu2mv_0
| 1
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VASP
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DFT-vdW-optB88
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[] |
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unknown
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CO_9002857545596582083714213
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[
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Pr2Te6
|
PrTe3
|
A3B
|
[
"Pr",
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[
0.25,
0.75
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[
59,
59,
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52,
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52,
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[
0,
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[
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data/MD/6422/MD_8361437096859737127706422.json
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data/MD/8137/MD_2040030889858094095908137.json
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{"exfoliation_energy_per_atom": 0.05652472374999995, "material_id": "2dm-3067", "source_id": "mp-12351", "total_magnetization": 1.66e-05, "hash": "2040030889858094095908137181557417856139360523343113717409506691524423726151653149638002647302279691997832946931868568135237941546471673910159819734330858", "id": "MD_2040030889858094095908137"}
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{"input": {"ediffg": 0.001, "encut": {"value": 520, "units": "eV"}, "isif": 3}, "hash": "836143709685973712770642249802021363298755712510257016008528462499753106729931976951293710259687057260939084550481939486198684946530715486620920000368279", "id": "MD_8361437096859737127706422"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhou, J., Shen, L., Costa, M. D., Persson, K. A., Huck, S. P. O. "., Lu, Y., Ma, X., Chen, Y., Tang, H., and Feng, Y. P. JARVIS 2DMatPedia. ColabFit, 2023. https://doi.org/10.60732/a2df077f
Cite this dataset
Zhou, J., Shen, L., Costa, M. D., Persson, K. A., Huck, S. P. O. "., Lu, Y., Ma, X., Chen, Y., Tang, H., and Feng, Y. P. JARVIS 2DMatPedia. ColabFit, 2023. https://doi.org/10.60732/a2df077fThis 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_hdv6si8yu2mv_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS 2DMatPedia
Description
The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 2D materials from the 2DMatPedia database, generated through two methods: a top-down exfoliation approach, using structures of bulk materials from the Materials Project database; and a bottom-up approach, replacing each element in a 2D material with another from the same group (according to column number). JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong", "Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, Yuan Ping Feng
Publication
https://doi.org/10.1038/s41597-019-0097-3
Original data link
https://ndownloader.figshare.com/files/26789006
License
CC-BY-4.0
Number of unique molecular configurations
6351
Number of atoms
66295
Elements included
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, 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, Np, O, Os, P, Pa, Pb, Pd, 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, 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:
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Number of rows:
6,352