colabfit/AgPd_NPJ_2021 · Datasets at Hugging Face

PO_1000609132641470919677621

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2025-04-16T18:47:54

DS_y5m3hunroa7x_0

1

VASP

null

-32.136923

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true

null

0.173241

0.138769

null

CO_7558489034318847335341419

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[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_404" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4938239087538268674357754

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2025-04-16T17:44:01

DS_y5m3hunroa7x_0

1

VASP

null

-28.875615

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[ [ 0.133571011670848, 0.01167823389240616, 0.012669189104744034 ], [ 0.01167823389240616, 0.13408146814952118, -0.010786550423331539 ], [ 0.012669189104744034, -0.010786550423331539, 0.08539484584992899 ] ]

true

null

0.02998

0.015355

null

CO_7418555961083485075674640

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[ [ 1.9718104343762606, 1.9729031878041619, 0.0000865610775147 ], [ -3.961743412817783, 1.9911164818520395, 2.0082339891216723 ], [ 3.95703821643593, -1.9860598603315078, 6.009963687914892 ] ]

[ [ -0.00194792, 0.00162842, 0.02920765 ], [ -0.00529352, 1.97773516, 2.03051558 ], [ 1.97628278, -0.00438546, 2.00334957 ], [ -0.00388421, 0.00461029, 3.98441831 ], [ 3.95451399, -0.01039983, 3.97749368 ], [ 1.97393017, -0.00185714, 6.01244853 ] ]

[ true, true, true ]

AgPd5

A5B

[ "Ag", "Pd" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 47, 46, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "unrelaxed_42" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1001227112300931159304014

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2025-04-16T18:24:08

DS_y5m3hunroa7x_0

1

VASP

null

-26.943786

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[ [ -15.289171237690727, 0, -0.011447248713200195 ], [ 0, -15.114103617825615, 0 ], [ -0.011447248713200195, 0, -15.289171237690727 ] ]

true

null

0.366694

0.147634

null

CO_1281226783463325302990819

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[ [ 1.751102, 1.751102, -1.751102 ], [ -1.751102, 1.751102, 1.751102 ], [ 14.008816, -14.008816, 14.008816 ] ]

[ [ 0, 0, 0 ], [ 1.751102, -1.751102, 1.751102 ], [ 5.253306, -5.253306, 5.253306 ], [ 3.502204, -3.502204, 3.502204 ], [ 7.004408, -7.004408, 7.004408 ], [ 8.75551, -8.75551, 8.75551 ], [ 10.506612, -10.506612, 10.506612 ], [ 12.257714, -12.257714, 12.257714 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_637" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1001243155520753311003211

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2025-04-16T21:30:02

DS_y5m3hunroa7x_0

1

VASP

null

-18.207669

[ [ 0, 0, 0.41552 ], [ 0, 0, 0 ], [ 0, 0, -0.41552 ], [ 0, 0, 0 ] ]

[ [ -4.626249386496512, 0, 0 ], [ 0, -4.626249386496512, 0 ], [ 0, 0, -4.061985982699728 ] ]

true

null

0.41552

0.20776

null

CO_1310839832092323791759006

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[ [ 2.052125, 2.052125, 0 ], [ 0, 0, 8.2085 ], [ 2.052125, -2.052125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.052125, 0, 2.052125 ], [ 0, 0, 4.10425 ], [ 2.052125, 0, 6.156375 ] ]

[ true, true, true ]

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_95" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4918556375630510854997188

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2025-04-17T18:48:22

DS_y5m3hunroa7x_0

1

VASP

null

-27.704529

[ [ 0.046412, -0.156318, -0.046412 ], [ 0.041687, -0.098677, -0.041687 ], [ -0.041687, 0.098677, 0.041687 ], [ -0.046412, 0.156318, 0.046412 ], [ -0.140936, 0.296492, 0.140936 ], [ -0.10146, 0.180336, 0.10146 ], [ 0.10146, -0.180336, -0.10146 ], [ 0.140936, -0.296492, -0.140936 ] ]

[ [ -18.55553977873305, 0.07602495257572581, 0.13680479896937744 ], [ 0.07602495257572581, -18.945360313868573, -0.07602495257572581 ], [ 0.13680479896937744, -0.07602495257572581, -18.55553977873305 ] ]

true

null

0.357258

0.21805

null

CO_8501772344393578166082414

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[ [ 1.793763, 1.793763, -1.793763 ], [ 1.793763, -1.793763, 5.381289 ], [ 14.350104, -14.350104, 14.350104 ] ]

[ [ 0, 0, 0 ], [ 1.793763, -1.793763, 1.793763 ], [ 3.587526, -3.587526, 3.587526 ], [ 5.381289, -5.381289, 5.381289 ], [ 7.175052, -7.175052, 7.175052 ], [ 8.968815, -8.968815, 8.968815 ], [ 10.762578, -10.762578, 10.762578 ], [ 12.556341, -12.556341, 12.556341 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_453" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1002938865653230179506461

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2025-04-16T16:57:08

DS_y5m3hunroa7x_0

1

VASP

null

-36.895568

[ [ 0.248538, -0.248538, 0 ], [ 0, 0, 0.121458 ], [ 0, 0, 0 ], [ 0, 0, -0.121458 ], [ -0.248538, 0.248538, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.026292 ], [ 0, 0, 0.026292 ] ]

[ [ -1.323018784615047, 0.11192845503487978, 0 ], [ 0.11192845503487978, -1.323018784615047, 0 ], [ 0, 0, -0.41493360167255905 ] ]

true

null

0.351486

0.124809

null

CO_2896724439010198287900645

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[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 0 ], [ 1.997375, -1.997375, 7.9895 ] ]

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[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_488" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4930006601232459840971315

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2025-04-16T16:54:17

DS_y5m3hunroa7x_0

1

VASP

null

-3.531375

[ [ 0, 0, 0 ] ]

[ [ -3.0329115210083533, 0, 0 ], [ 0, -3.0329115210083533, 0 ], [ 0, 0, -3.0329115210083533 ] ]

true

null

0

null

CO_8517822705802780353399330

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[ [ 1.964408, 1.964408, -1.964408 ], [ -1.964408, 1.964408, 1.964408 ], [ 1.964408, -1.964408, 1.964408 ] ]

[ [ 0, 0, 0 ] ]

[ true, true, true ]

Pd

A

[ "Pd" ]

[ 1 ]

[ 46 ]

1

3

[ 1, 1, 1 ]

[ "bcc_0" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004043460545636287661480

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2025-04-16T20:51:24

DS_y5m3hunroa7x_0

1

VASP

null

-32.096032

[ [ 0.083823, -0.104772, 0 ], [ -0.102603, -0.076636, 0 ], [ -0.102588, 0.096004, 0 ], [ 0.11657, 0.086904, 0 ], [ 0.097091, 0.10921, 0 ], [ -0.083947, 0.0886, 0 ], [ -0.090999, -0.109653, 0 ], [ 0.082652, -0.089658, 0 ] ]

[ [ -1.2398965171887726, -0.00019645910509229035, 0 ], [ -0.00019645910509229035, -1.3475967249065608, 0 ], [ 0, 0, -1.249122634655765 ] ]

true

null

0.146128

0.135095

null

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[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

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[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_395" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004254208408824362675745

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2025-04-16T15:18:29

DS_y5m3hunroa7x_0

1

VASP

null

-33.228448

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[ [ -15.620009662959427, 0, 0 ], [ 0, -15.757673349912572, -0.03806946699390983 ], [ 0, -0.03806946699390983, -15.757673349912572 ] ]

true

null

0.158272

0.093708

null

CO_1091695492697358189783450

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[ [ 3.45101, 0, 0 ], [ -3.45101, 3.45101, 3.45101 ], [ 8.627525, -8.627525, 8.627525 ] ]

[ [ 0, 0, 0 ], [ 1.725505, -1.725505, 1.725505 ], [ 3.45101, -3.45101, 6.90202 ], [ 3.45101, -3.45101, 3.45101 ], [ 5.176515, -5.176515, 5.176515 ], [ 6.90202, -6.90202, 6.90202 ], [ -1.725505, 1.725505, 1.725505 ], [ 0, 0, 3.45101 ], [ 1.725505, -1.725505, 5.176515 ], [ 5.176515, -5.176515, 8.627525 ] ]

[ true, true, true ]

Ag7Pd3

A7B3

[ "Ag", "Pd" ]

[ 0.7, 0.3 ]

[ 46, 46, 46, 47, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "bcc_298" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1004331989921966574029232

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2025-04-16T15:45:08

DS_y5m3hunroa7x_0

1

VASP

null

-26.323098

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[ [ -5.024511310580957, 0.15221083116599493, 0.3350228571897995 ], [ 0.15221083116599493, -4.374293719412852, 0.15221083116599493 ], [ 0.3350228571897995, 0.15221083116599493, -5.024511310580957 ] ]

true

null

0.211349

0.168597

null

CO_1032837241910067499557429

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9434432228775426683061234558959067001816509726931988367723264788500754537187716701006712273183088757081768124872253465941342235130984437469919090381619938

[ [ 2.043, 0, -2.043 ], [ -2.043, 4.086, -2.043 ], [ 6.1290000000000004, 2.043, 4.086 ] ]

[ [ 0, 0, 0 ], [ 2.043, 4.086, -2.043 ], [ 4.086, 4.086, 0 ], [ 0, 2.043, -2.043 ], [ 2.043, 2.043, 0 ], [ 4.086, 2.043, 2.043 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_720" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004321468875190183605620

10043214688751901836056206824507142137113132059775911461651006296087633125437821259482354740667467765051339381488676462406683883450452588520417494014246918

2025-04-16T21:52:07

DS_y5m3hunroa7x_0

1

VASP

null

-21.243188

[ [ 0, 0, 0 ], [ -0.086351, 0.086351, -0.202628 ], [ -0.112365, 0.112365, 0.176336 ], [ -0.080626, 0.080626, -0.0064 ], [ 0.080626, -0.080626, 0.0064 ], [ 0.112365, -0.112365, -0.176336 ], [ 0.086351, -0.086351, 0.202628 ] ]

[ [ 9.352068563054269, 0.21087932683431776, 0.014212225561732423 ], [ 0.21087932683431776, 9.352068563054269, -0.014212225561732423 ], [ 0.014212225561732423, -0.014212225561732423, 9.1549951050075 ] ]

true

null

0.237373

0.168045

null

CO_4696092514278525137967046

4696092514278525137967046594164057390210655389927088427099954557717353443076203774886415129287973596230653841798346694559086522760540983731405164578426170

5111916977162914134010918730453303841791535839966180633858216247363494872626378524626781627380136267185680461275718092617165321779286693071899764757357535

[ [ 1.985642857145, 1.985642857145, 0 ], [ 1.985642857145, 0, 5.956928571435 ], [ 3.97128571429, -3.97128571429, -3.97128571429 ] ]

[ [ 0, 0, 0 ], [ 1.98564286, 0, 1.98564286 ], [ 3.97128571, 0, 3.97128571 ], [ 3.97128571, 0, 0 ], [ 3.97128571, -1.98564286, 1.98564286 ], [ 3.97128571, -1.98564286, -1.98564286 ], [ 5.95692857, -1.98564286, 0 ] ]

[ true, true, true ]

Ag6Pd

A6B

[ "Ag", "Pd" ]

[ 0.8571428571428571, 0.14285714285714285 ]

[ 46, 47, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_251" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1004737322377242656006094

10047373223772426560060944053305190969253115806723993604368990460203356834593843934418604569463289189843641374464867328096408427309448372533289933898922591

2025-04-16T17:45:08

DS_y5m3hunroa7x_0

1

VASP

null

-38.46751

[ [ 0.077862, -0.077862, -0.02502 ], [ 0, 0, 0 ], [ -0.077862, 0.077862, 0.02502 ], [ 0, 0, 0 ], [ 0.072837, -0.072837, 0.210773 ], [ 0, 0, 0 ], [ -0.072837, 0.072837, -0.210773 ], [ 0, 0, 0 ] ]

[ [ -12.578053287317582, -0.21968295395540766, 0.1696266708972425 ], [ -0.21968295395540766, -12.578053287317582, -0.1696266708972425 ], [ 0.1696266708972425, -0.1696266708972425, -12.356331316344399 ] ]

true

null

0.234597

0.086879

null

CO_6552246884645587850005433

6552246884645587850005433435227185646282190109144561002318499055313416361148378407808229138190557340135131470003623800684672028099970989312695076490985076

6745311184799007441950648735439563273942232373219985613669885681336747181545650772206069703687474208430579044510324327615204248098544097807615886354939250

[ [ 2.0658125, 2.0658125, 0 ], [ -2.0658125, 2.0658125, 4.131625 ], [ 6.1974374999999995, -6.1974374999999995, 4.131625 ] ]

[ [ 0, 0, 0 ], [ 2.0658125, 0, 2.0658125 ], [ 2.0658125, -2.0658125, 4.131625 ], [ 4.131625, -2.0658125, 6.1974375 ], [ 0, 2.0658125, 2.0658125 ], [ 0, 0, 4.131625 ], [ 4.131625, -2.0658125, 2.0658125 ], [ 4.131625, -4.131625, 4.131625 ] ]

[ true, true, true ]

AgPd7

A7B

[ "Ag", "Pd" ]

[ 0.125, 0.875 ]

[ 46, 46, 46, 46, 46, 46, 46, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_577" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1004859758338351864352944

1004859758338351864352944750293439892414318962580574692028058183003628929327395213563470466998445754740104069412885216653905564119315803349700513574829090

2025-04-16T17:58:31

DS_y5m3hunroa7x_0

1

VASP

null

-32.116639

[ [ 0.023735, 0.028703, 0.215554 ], [ 0.023735, 0.215554, 0.028703 ], [ -0.023735, -0.028703, -0.215554 ], [ -0.023735, -0.215554, -0.028703 ], [ -0.003738, -0.012734, -0.172822 ], [ -0.003738, -0.172822, -0.012734 ], [ 0.003738, 0.172822, 0.012734 ], [ 0.003738, 0.012734, 0.172822 ] ]

[ [ -1.1407277740684942, -0.17398899132968818, -0.17398899132968818 ], [ -0.17398899132968818, -1.4090801353867308, -0.040164696282855454 ], [ -0.17398899132968818, -0.040164696282855454, -1.4090801353867308 ] ]

true

null

0.218748

0.196039

null

CO_4649988419377968496505205

4649988419377968496505205016784118158135413240080221170593447821989215969458536153033640801977740922388286507727446272224293385757754182830127458053081538

5506848689999586229399989578039764051192943647476873535538080650938201659690543692658935989314538343185154316397526912242138001750649748188715061064366436

[ [ 4.0495, 2.02475, 2.02475 ], [ -4.0495, 4.0495, 0 ], [ -4.0495, 0, 4.0495 ] ]

[ [ 0, 0, 0 ], [ -2.02475, 4.0495, 2.02475 ], [ -2.02475, 0, 2.02475 ], [ 0, 2.02475, 2.02475 ], [ -4.0495, 2.02475, 2.02475 ], [ -2.02475, 2.02475, 4.0495 ], [ -4.0495, 4.0495, 4.0495 ], [ -2.02475, 2.02475, 0 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_666" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4959302568369826639937721

4959302568369826639937721059491884530641072658838696032080753117893403843379424547852002796809645326551973118191497936108581639836715004002478664350492686

2025-04-16T18:45:06

DS_y5m3hunroa7x_0

1

VASP

null

-36.849035

[ [ 0.19817, -0.19817, 0.19817 ], [ 0.009429, -0.009429, 0.009429 ], [ -0.009429, 0.009429, -0.009429 ], [ -0.19817, 0.19817, -0.19817 ], [ 0.153807, -0.153807, 0.153807 ], [ -0.153807, 0.153807, -0.153807 ], [ -0.001494, 0.001494, -0.001494 ], [ 0.001494, -0.001494, 0.001494 ] ]

[ [ -1.1256308286551617, -0.4328591521589708, 0.4328591521589708 ], [ -0.4328591521589708, -1.1256308286551617, -0.4328591521589708 ], [ 0.4328591521589708, -0.4328591521589708, -1.1256308286551617 ] ]

true

null

0.343241

0.15714

null

CO_9571877093625100292523592

9571877093625100292523592143364933924441521880535946730214511638383151682371952260849896903419852011678372228212182616326701665914784385443683823291944220

7254179228655456775653831155706629885709558942306700915526043283370439281705645715301757183168308703789782267800410925597618976499106316094182354373359987

[ [ 1.997375, 1.997375, 0 ], [ 0, 1.997375, 1.997375 ], [ 9.986875, -11.98425, 9.986875 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 3.99475, 0, 3.99475 ], [ 3.99475, -3.99475, 3.99475 ], [ 7.9895, -3.99475, 7.9895 ], [ 7.9895, -7.9895, 7.9895 ], [ 5.992125, -3.99475, 5.992125 ], [ 9.986875, -7.9895, 9.986875 ] ]

[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_299" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4965773299089266065049328

4965773299089266065049328927647610520507489834373498050085913812258200194041426120200978521525602658410701299842555622063350168463890306400864564854750375

2025-04-16T18:14:48

DS_y5m3hunroa7x_0

1

VASP

null

-39.658044

[ [ 0.170054, -0.077334, 0 ], [ 0.030849, -0.082215, 0 ], [ -0.030849, 0.082215, 0 ], [ -0.170054, 0.077334, 0 ], [ 0.030681, 0.153886, 0 ], [ -0.030681, -0.153886, 0 ], [ 0.003969, 0.137494, 0 ], [ 0, 0, 0 ], [ -0.003969, -0.137494, 0 ] ]

[ [ -1.8046317899684392, -0.2575499035201968, 0 ], [ -0.2575499035201968, -0.8871731078243267, 0 ], [ 0, 0, -0.7903944977676765 ] ]

true

null

0.186813

0.126465

null

CO_1027194137753216016100643

10271941377532160161006434373553149043688644202337348857338671433202642218872608546616176196905693201618536056918073365261279926329656638749433294311945398

7182674942908449177499124060359748734730108990855589469133916283837195301315773655708457185784247805126897043529604160985620072335933244945748969052545516

[ [ 0, 0, 4.013 ], [ 0, -6.0195, 2.0065 ], [ 6.0195, 2.0065, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00649998, 0, 2.00649998 ], [ 4.01300002, 2e-8, 4.013 ], [ 0, -2.00649998, 2.00649998 ], [ 4.01300002, -2.00650002, 2.0065 ], [ 2.00649998, -4.01300002, 2.0065 ], [ 2.00649998, -2.00649998, 4.013 ], [ 0, -4.01300002, 4.01300002 ], [ 4.01300002, -4.013, 4.01300002 ] ]

[ true, true, true ]

Ag3Pd6

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_712" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4932904521032205415785416

4932904521032205415785416015640097409391825214484424487357525280551757914951479949939000230662092314625075054955562340553280864456741598954694725635081794

2025-04-16T16:08:30

DS_y5m3hunroa7x_0

1

VASP

null

-32.067618

[ [ 0.066108, -0.286423, 0 ], [ 0.076506, -0.079359, 0 ], [ -0.091822, 0.150652, 0 ], [ -0.051445, 0.241893, 0 ], [ -0.05292, 0.26401, 0 ], [ -0.094065, 0.090659, 0 ], [ 0.078773, -0.093963, 0 ], [ 0.068867, -0.287468, 0 ] ]

[ [ -1.37385012708959, -0.024631992859989064, 0 ], [ -0.024631992859989064, -1.464639101883379, 0 ], [ 0, 0, -1.232563701814737 ] ]

true

null

0.295602

0.205755

null

CO_3696554830184059577131361

3696554830184059577131361544954572587841667764474730565265144113865041919835689386336429441847936227592398574916234397775563389497215903727075076227553197

7459879887091807652406496907241315617455455850558212716741454602095609088601452558879584786744569658228403487108436012716499412403190697763072908148811176

[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, -2.02475 ], [ 4.0495, 0, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 6.07425, -2.02475, 0 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_351" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4941520935254414846439381

4941520935254414846439381691262001565371289210019524673987538955938937292903646953795612589171084527922222137252106619612722121543478762503835580732854551

2025-04-16T16:59:46

DS_y5m3hunroa7x_0

1

VASP

null

-35.443116

[ [ 0, 0.007872, -0.007872 ], [ 0, -0.123585, 0.123585 ], [ 0, 0.100567, -0.100567 ], [ 0, -0.100567, 0.100567 ], [ 0, 0.123585, -0.123585 ], [ 0, -0.007872, 0.007872 ], [ 0, 0.026524, -0.026524 ], [ 0, -0.001821, 0.001821 ], [ 0, -0.026524, 0.026524 ], [ 0, 0.001821, -0.001821 ] ]

[ [ -25.600950148798365, 0, 0 ], [ 0, -25.655810976606563, -0.004472118064520497 ], [ 0, -0.004472118064520497, -25.655810976606563 ] ]

true

null

0.174776

0.073643

null

CO_6277226548756694375166438

6277226548756694375166438117270242268693951296944169365406724813592594594841380858553865825462537098824086788137449394487501364385563318700900292788421086

8639280306832391201857202844078735001164055243410721453956843074997811960522647732373630057651244475292747662382139807044433423778108010327286239837928569

[ [ 3.655784, 0, 0 ], [ -3.655784, 3.655784, 3.655784 ], [ 9.13946, -9.13946, 9.13946 ] ]

[ [ 0, 0, 0 ], [ 3.655784, -3.655784, 3.655784 ], [ 5.483676, -5.483676, 5.483676 ], [ -1.827892, 1.827892, 1.827892 ], [ 0, 0, 3.655784 ], [ 3.655784, -3.655784, 7.311568 ], [ 1.827892, -1.827892, 1.827892 ], [ 7.311568, -7.311568, 7.311568 ], [ 1.827892, -1.827892, 5.483676 ], [ 5.483676, -5.483676, 9.13946 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "bcc_80" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4942393327616047544422634

4942393327616047544422634064858965658997519181707927976495429732576294708957857985561936115516896360834759215332507069120568455960536159142031801503019297

2025-04-16T21:30:02

DS_y5m3hunroa7x_0

1

VASP

null

-26.814399

[ [ 0.054866, -0.059384, 0 ], [ -0.054866, 0.059384, 0 ], [ -0.070829, 0.281786, 0 ], [ -0.09512, 0.312901, 0 ], [ -0.097588, 0.102379, 0 ], [ 0.097588, -0.102379, 0 ], [ 0.09512, -0.312901, 0 ], [ 0.070829, -0.281786, 0 ] ]

[ [ 6.780668523031134, -0.03424523393555119, 0 ], [ -0.03424523393555119, 6.641800017114298, 0 ], [ 0, 0, 6.931678911631168 ] ]

true

null

0.32704

0.20997

null

CO_7150685913921559779235174

7150685913921559779235174078864955614763953049945954024012859451649290551590126494057007879732958874030874811611434594534329176082446409187495398594471109

33793180451868179473190475688043188888126380279829633554245280863138779697907378811777097837392911587049032930691870874962667298589154361071955281926895

[ [ 0, 0, -3.99475 ], [ 3.99475, 1.997375, 1.997375 ], [ 3.99475, -5.992125, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, -1.997375 ], [ 3.99475, 0, 0 ], [ 1.997375, -1.997375, 0 ], [ 3.99475, -1.997375, 1.997375 ], [ 5.992125, -1.997375, 0 ], [ 3.99475, -3.99475, 0 ], [ 5.992125, -3.99475, 1.997375 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_430" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1005967505784207875314621

10059675057842078753146211192867547098679981573183591968501532816595238982658165401693660929586702970331065032950720807631152377842739727745333986233278597

2025-04-16T15:43:44

DS_y5m3hunroa7x_0

1

VASP

null

-31.621205

[ [ 0.237541, -0.237541, 0 ], [ 0.098018, -0.098018, 0 ], [ -0.098018, 0.098018, 0 ], [ -0.237541, 0.237541, 0 ], [ 0, 0, 0 ], [ -0.065695, 0.065695, 0 ], [ 0.065695, -0.065695, 0 ] ]

[ [ -1.0349410846778877, -0.013934419302896142, 0 ], [ -0.013934419302896142, -1.0349410846778877, 0 ], [ 0, 0, -0.6488634664492761 ] ]

true

null

0.335934

0.162131

null

CO_8659340029363037155426635

8659340029363037155426635086174819121407706480322907402737814098428722878999455822863534081648563427769839958752778754236398626220448722820686541441906822

8460401392816812771982321157076683822778932468227637204236426126106670057379967999212147248156558202932864368367399655540522870480021131616693301187193300

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 0, 4.00257142857 ], [ 8.00514285714, -6.003857142854999, 2.001285714285 ] ]

[ [ 0, 0, 0 ], [ 2.00128569, 2e-8, 2.00128571 ], [ 4.00257147, -2e-8, 4.00257145 ], [ 4.00257145, -2.00128571, 2.00128573 ], [ 6.0038571, -4.00257141, 2.00128569 ], [ 6.00385712, -2.00128571, 4.00257141 ], [ 8.00514288, -4.00257145, 4.00257143 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_114" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1006221777893026682838893

10062217778930266828388932146438094038022440656260006015589079362789846157982033446415147419033200901158963380729870778601528628290959140302831991105393795

2025-04-16T18:28:20

DS_y5m3hunroa7x_0

1

VASP

null

-26.426863

[ [ 0.24695, -0.24695, 0 ], [ 0, 0, 0 ], [ -0.24695, 0.24695, 0 ], [ 0, 0, 0 ], [ -0.075183, 0.075183, 0 ], [ 0.075183, -0.075183, 0 ] ]

[ [ -1.0559685204893314, 0.1731841133608111, 0 ], [ 0.1731841133608111, -1.0559685204893314, 0 ], [ 0, 0, -0.2708796705332666 ] ]

true

null

0.34924

0.151855

null

CO_9987185040771662961923170

9987185040771662961923170205539612624130324247264539738787511946270463121015244291871378502642276228932666064604600508826927706845177753853214843193845009

478270362261361887807907570106196572869777750354848008714648157644412330522651645644107089376170985063391488491720145110005365557278311534734426818501873

[ [ 2.0065, 2.0065, 0 ], [ 0, 0, 4.013 ], [ 6.0195, -6.0195, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00650002, -2e-8, 2.0065 ], [ 2.00649998, -2.00649998, 0 ], [ 4.01300002, -4.01300002, 0 ], [ 4.013, -2.0065, 2.0065 ], [ 6.01949998, -4.01299998, 2.0065 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_725" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4961589265143293414655556

4961589265143293414655556861288391913865139548003760615625287590149251119837823444596682731670624248582950445704087116618823977615430241495928402038509206

2025-04-16T16:30:42

DS_y5m3hunroa7x_0

1

VASP

null

-23.739385

[ [ 0, 0, 0 ], [ 0, 0, -0.426627 ], [ 0, 0, -0.062238 ], [ 0, 0, -0.008317 ], [ 0, 0, 0 ], [ 0, 0, 0.008317 ], [ 0, 0, 0.062238 ], [ 0, 0, 0.426627 ] ]

[ [ 11.475029541977165, 0, 0 ], [ 0, 11.475029541977165, 0 ], [ 0, 0, 10.959506307811319 ] ]

true

null

0.426627

0.124296

null

CO_1066145806328645247942320

10661458063286452479423200244637390064857898371435153242879598735572216066945066134453484166293941665135995543896259378212883949605989538053526692629107096

4027931110393242666631387923808356451056829634483417971463934181449183215315235127723229995504497466238887556371912282311129070648591754754245434160626782

[ [ 1.9836875, 1.9836875, 0 ], [ 0, 0, 15.8695 ], [ 1.9836875, -1.9836875, 0 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 0, 0, 3.967375 ], [ 1.9836875, 0, 5.9510625 ], [ 0, 0, 7.93475 ], [ 1.9836875, 0, 9.9184375 ], [ 0, 0, 11.902125 ], [ 1.9836875, 0, 13.8858125 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_474" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1008784002862744467732030

100878400286274446773203088224505742313442699235873704281765928033138094013209610911904367519360336349668392772697814032995754321633940984679356632463160

2025-04-16T20:33:21

DS_y5m3hunroa7x_0

1

VASP

null

-13.139782

[ [ 0.071909, -0.071909, 0 ], [ -0.071909, 0.071909, 0 ], [ 0, 0, 0 ] ]

[ [ -2.44518293785153, -0.1601153202121543, 0 ], [ -0.1601153202121543, -2.44518293785153, 0 ], [ 0, 0, -2.1091442773386655 ] ]

true

null

0.101695

0.067796

null

CO_1170087769386187993330142

11700877693861879933301423228617502031590780053611085484933315507628756694831165694904286422127142537637880395558970151940969901394746287460603033070017153

[ [ 2.043, 2.043, 0 ], [ 0, 0, 4.086 ], [ 4.086, -2.043, 2.043 ] ]

[ [ 0, 0, 0 ], [ 2.043, 0, 2.043 ], [ 4.086, 0, 4.086 ] ]

[ true, true, true ]

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 47 ]

3

2

3

[ 1, 1, 1 ]

[ "fcc_660" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1006803939024253784971978

10068039390242537849719784188276885870437822931354771290413420013537921167890392640355999136264189830465600341093760669670420693894230992444634504623735264

2025-04-16T16:57:08

DS_y5m3hunroa7x_0

1

VASP

null

-31.375498

[ [ 0.13103, -0.297144, 0 ], [ 0.127148, -0.305343, 0 ], [ 0, 0, 0 ], [ -0.127148, 0.305343, 0 ], [ -0.13103, 0.297144, 0 ], [ -0.080873, 0.072467, 0 ], [ 0.080873, -0.072467, 0 ] ]

[ [ -7.197183518755526, 0.11211825804928911, 0 ], [ 0.11211825804928911, -6.354971737135545, 0 ], [ 0, 0, -6.859295541976241 ] ]

true

null

0.330758

0.218314

null

CO_6325257250454024915471630

6325257250454024915471630852056795522844053403559730618993822109807118692565776430051121508859661155899877104055186666527909413303386548148608344604793547

9976624016650796271867414605463686434523370245389677935554303027955066315265377041487985238650080391907992629125797517339879671585878488692998876243456307

[ [ 0, 0, -4.09642857143 ], [ 4.09642857143, 2.048214285715, 2.048214285715 ], [ 2.048214285715, -6.144642857145, 0 ] ]

[ [ 0, 0, 0 ], [ 2.04821429, 0, -2.04821429 ], [ 4.09642857, 0, 0 ], [ 2.04821429, -2.04821429, 0 ], [ 4.09642857, -2.04821429, -2.04821429 ], [ 2.04821429, -4.09642857, -2.04821429 ], [ 4.09642857, -4.09642857, 0 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_110" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1008185663630795538722728

10081856636307955387227289390262978822383219471485878885123584983288773931492080159636603324686405240304674651827330711162976895575959227175501323248693159

2025-04-16T16:07:26

DS_y5m3hunroa7x_0

1

VASP

null

-34.492282

[ [ -0.006898, 0.006898, 0.22322 ], [ -0.066045, 0.066045, 0.060181 ], [ 0.002576, -0.002576, -0.27332 ], [ -0.004684, 0.004684, -0.194574 ], [ 0.078735, -0.078735, 0.194947 ], [ 0.065002, -0.065002, -0.023645 ], [ -0.074304, 0.074304, -0.148993 ], [ 0.005617, -0.005617, 0.162185 ] ]

[ [ -1.3777787593634072, -0.2852688856944834, 0.03344819129497319 ], [ -0.2852688856944834, -1.3777787593634072, -0.03344819129497319 ], [ 0.03344819129497319, -0.03344819129497319, -0.8170796946562277 ] ]

true

null

0.273344

0.183338

null

CO_1115839912658053545441623

11158399126580535454416230175388808766257353907077440981512900703756965790317875278599648871272701376541112410702498275691971253996408866561730012756090730

6560081102804310389823196580434587655985689005455402225716756323388391233337200637752999457810965122024298877253973643392105843660402862933588949178789064

[ [ 2.0110625, 2.0110625, 0 ], [ -2.0110625, 2.0110625, 4.022125 ], [ 6.0331875, -6.0331875, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 0, 2.0110625, 2.0110625 ], [ 4.022125, -4.022125, 4.022125 ], [ 4.022125, -2.0110625, 6.0331875 ], [ 0, 0, 4.022125 ], [ 4.022125, -2.0110625, 2.0110625 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_584" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4998857917754004323139869

4998857917754004323139869675266244736597725106640603286097425026941781831175149701689621442306671266072887724073728903990623903745123621349536086301648967

2025-04-16T20:26:29

DS_y5m3hunroa7x_0

1

VASP

null

-21.142833

[ [ 0, 0, 0 ], [ 0, 0, -0.42871 ], [ 0, 0, -0.05592 ], [ 0, 0, -0.002496 ], [ 0, 0, 0.002496 ], [ 0, 0, 0.05592 ], [ 0, 0, 0.42871 ] ]

[ [ 9.492290382444853, 0, 0 ], [ 0, 9.492290382444853, 0 ], [ 0, 0, 9.044273145577106 ] ]

true

null

0.42871

0.139179

null

CO_9786159770934867085190288

9786159770934867085190288902217572887323232321822617335708904388394287417429895494502013027017158681837204623415116556410466313709602671795177918703204042

2741163995454835318775974879956735599751805290916421375094194935339755318169367354770184040287442026875544087931818315167751925912813810340252021645818013

[ [ 1.985642857145, 1.985642857145, 0 ], [ 1.985642857145, 0, 13.899500000015 ], [ 1.985642857145, -1.985642857145, 0 ] ]

[ [ 0, 0, 0 ], [ 1.98564286, 0, 1.98564286 ], [ 3.97128571, 0, 3.97128571 ], [ 1.98564286, 0, 5.95692857 ], [ 3.97128571, 0, 7.94257143 ], [ 1.98564286, 0, 9.92821429 ], [ 3.97128571, 0, 11.91385714 ] ]

[ true, true, true ]

Ag6Pd

A6B

[ "Ag", "Pd" ]

[ 0.8571428571428571, 0.14285714285714285 ]

[ 46, 47, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_253" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1009459247487069412104015

10094592474870694121040155676141586326159571986881788604077998608257770256354123056246153309103813439474573604065861671528920169149733347902364038120045438

2025-04-16T18:33:20

DS_y5m3hunroa7x_0

1

VASP

null

-32.089689

[ [ 0.09442, -0.09442, 0.189921 ], [ -0.067058, 0.067058, -0.158463 ], [ 0.052158, -0.052158, -0.038125 ], [ -0.057929, 0.057929, 0.030312 ], [ -0.08321, 0.08321, 0.00717 ], [ 0.06986, -0.06986, -0.021275 ], [ -0.115305, 0.115305, -0.185554 ], [ 0.107064, -0.107064, 0.176015 ] ]

[ [ -1.4704972305571637, -0.24720523798486327, -0.000561193308639158 ], [ -0.24720523798486327, -1.4704972305571637, 0.000561193308639158 ], [ -0.000561193308639158, 0.000561193308639158, -1.532109955891318 ] ]

true

null

0.247024

0.160673

null

CO_7601038138921339453072515

7601038138921339453072515946130749600732212487704191597604852886846753994106454660857182733540956697276827590395013789402449288839010372798942729794946845

12533858237673917887567612551579173509595644386598991201661487738745226415511283807312474610572111862877062003959679517271041203032991195594815017248171843

[ [ 2.02475, 2.02475, 0 ], [ -2.02475, 2.02475, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, -2.02475, 6.07425 ], [ 2.02475, 2.02475, 4.0495 ], [ 4.0495, 0, 4.0495 ], [ 0, 2.02475, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, 0, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_391" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1009641384881160867985264

10096413848811608679852649270419150173714159751848575886766908079568947574768329169294101292036499008375698468983019976657037913857725267507870773625774540

2025-04-16T16:32:15

DS_y5m3hunroa7x_0

1

VASP

null

-34.442968

[ [ 0, -0.259531, 0.259531 ], [ 0, 0.218207, 0.004145 ], [ 0, 0.272657, -0.272657 ], [ 0, -0.203284, 0.203284 ], [ 0, -0.004145, -0.218207 ], [ 0, -0.172167, 0.002883 ], [ 0, 0.151146, -0.151146 ], [ 0, -0.002883, 0.172167 ] ]

[ [ -1.0591534659003305, 0, 0 ], [ 0, -1.1427276462527753, 0.0703013077455687 ], [ 0, 0.0703013077455687, -1.1427276462527753 ] ]

true

null

0.385595

0.254343

null

CO_1173533540978364804061105

11735335409783648040611056974041679892547592094084721750691726576473552560732019744965226555796798061333811316898349191471217363844538269896177386984701787

1274403937113749461916779308524305170906706981651426062024370999517235528583746622179795497418935382325296359393343933189779657943964411538287554367478490

[ [ 4.022125, 0, 0 ], [ 0, 4.022125, 4.022125 ], [ 0, -4.022125, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 0, 0, 4.022125 ], [ 0, 2.0110625, 2.0110625 ], [ 2.0110625, 2.0110625, 4.022125 ], [ 2.0110625, 0, 6.0331875 ], [ 0, -2.0110625, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_677" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4435523384068551233009031

4435523384068551233009031488500674970146814816188555516327223504757791166460592867266393836334948081232739100344424750864951407825520971954392682274334082

2025-04-16T16:10:20

DS_y5m3hunroa7x_0

1

VASP

null

-13.557839

[ [ 0, 0, 0 ], [ -0.000418, -0.000517, -0.000063 ], [ 0, 0, 0 ], [ 0.000418, 0.000517, 0.000063 ] ]

[ [ 0.0008323715382607546, 0.000231025569802985, -0.0006268267298330988 ], [ 0.000231025569802985, -0.00019153038967122465, 0.0008493587125109742 ], [ -0.0006268267298330988, 0.0008493587125109742, -0.0015955203414518648 ] ]

true

null

0.000668

0.000334

null

CO_5195252078041993662137023

5195252078041993662137023330040030163066207098329447809213384928994261278251114399174201323125211589832823344011424946865698541422941311450439261540347245

6675623153623871092524055595453123267332767704963306814702731619252545853603715872955079787362070515320001232084421846589638876145643119065858174846839098

[ [ 2.0541757753437837, 2.0505734110896734, 0.0024594663769738 ], [ -4.0924660428116075, 2.0371578119258382, 2.024815347309553 ], [ 2.048926363263206, -2.040443804274755, 4.058080283308016 ] ]

[ [ 0.0066304, 2.04639801, 2.02877234 ], [ -2.03296632, 2.03403458, 4.03127338 ], [ 0.0040057, 0.00088941, 4.05658275 ], [ -0.00794865, 0.00818803, 0.02381184 ] ]

[ true, true, true ]

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 47, 47, 47, 46 ]

4

2

3

[ 1, 1, 1 ]

[ "relaxed_14" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1011800464414078879651350

10118004644140788796513507469463864748627606701846517103526975970461068360275600035242090963684583701389209012634331389115824299692452630599999700958834755

2025-04-16T21:29:37

DS_y5m3hunroa7x_0

1

VASP

null

-23.86307

[ [ 0, 0, 0 ], [ -0.090649, 0.093311, 0 ], [ -0.003978, 0.177049, 0 ], [ -0.089119, 0.105623, 0 ], [ 0, 0, 0 ], [ 0.089119, -0.105623, 0 ], [ 0.003978, -0.177049, 0 ], [ 0.090649, -0.093311, 0 ] ]

[ [ 11.196175180970725, 0.01718771959899459, 0 ], [ 0.01718771959899459, 11.341154909285796, 0 ], [ 0, 0, 11.439063094765125 ] ]

true

null

0.177094

0.111346

null

CO_3841537917880024461565808

3841537917880024461565808790595171449119889412136508767144039582631685816354767679361378674406338156652724023565038060350932251451618607163952762926320622

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[ [ 0, 0, -3.967375 ], [ 3.967375, 1.9836875, 1.9836875 ], [ 3.967375, -5.9510625, 1.9836875 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, -1.9836875 ], [ 3.967375, 0, 0 ], [ 1.9836875, -1.9836875, 0 ], [ 3.967375, -1.9836875, 1.9836875 ], [ 5.9510625, -1.9836875, 0 ], [ 3.967375, -3.967375, 0 ], [ 5.9510625, -3.967375, 1.9836875 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_475" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1010450074777756613541206

10104500747777566135412063872643253616082716719792129526741494843101597944871705815026021473344962675988823450082323548315655488894377346333361047978419097

2025-04-16T17:20:02

DS_y5m3hunroa7x_0

1

VASP

null

-29.225641

[ [ 0.260555, -0.260555, 0.076547 ], [ 0.104402, -0.104402, -0.14946 ], [ -0.104402, 0.104402, 0.14946 ], [ -0.260555, 0.260555, -0.076547 ], [ -0.17059, 0.17059, -0.014833 ], [ 0, 0, 0 ], [ 0.17059, -0.17059, 0.014833 ] ]

[ [ -3.212850859811113, 0.059373069343246085, -0.1031691095564342 ], [ 0.059373069343246085, -3.212850859811113, 0.1031691095564342 ], [ -0.1031691095564342, 0.1031691095564342, -3.1683900314123377 ] ]

true

null

0.376347

0.236612

null

CO_1011732846657670094171977

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[ [ 2.03257142857, 2.03257142857, 0 ], [ 2.03257142857, 0, 6.0977142857099995 ], [ 4.06514285714, -4.06514285714, -4.06514285714 ] ]

[ [ 0, 0, 0 ], [ 2.03257143, 0, 2.03257143 ], [ 4.06514286, 0, 4.06514286 ], [ 4.06514286, 0, 0 ], [ 4.06514286, -2.03257143, 2.03257143 ], [ 4.06514286, -2.03257143, -2.03257143 ], [ 6.09771429, -2.03257143, 0 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_127" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1010827777605814417566610

10108277776058144175666108687321903479443875088702367698876907362428363276073743265592876863621861500835923669907855673354940561631392425098680759303103930

2025-04-16T17:19:41

DS_y5m3hunroa7x_0

1

VASP

null

-37.628084

[ [ 0.120509, 0.11567, 0.120509 ], [ -0.029844, 0.047905, -0.029844 ], [ 0.005341, 0.010049, 0.005341 ], [ -0.076615, -0.154453, -0.076615 ], [ -0.121366, -0.207818, -0.121366 ], [ 0.055386, 0.237569, 0.055386 ], [ 0.158709, 0.154376, 0.158709 ], [ -0.113987, -0.02912, -0.113987 ], [ -0.008758, -0.00596, -0.008758 ], [ 0.010625, -0.168218, 0.010625 ] ]

[ [ -1.9321850615341387, -0.03569727054990541, -0.07277512761497176 ], [ -0.03569727054990541, -2.185216767628604, -0.03569727054990541 ], [ -0.07277512761497176, -0.03569727054990541, -1.9321850615341387 ] ]

true

null

0.272413

0.160959

null

CO_8646184657264175569459077

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[ [ -2.0357, 0, 2.0357 ], [ 2.0357, -4.0714, 2.0357 ], [ 6.107099999999999, 6.107099999999999, 8.1428 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.0714 ], [ 4.0714, 0, 8.1428 ], [ 2.0357, -2.0357, 4.0714 ], [ 2.0357, 0, 6.1071 ], [ 4.0714, 4.0714, 8.1428 ], [ 0, -2.0357, 2.0357 ], [ 2.0357, 2.0357, 4.0714 ], [ 4.0714, 2.0357, 6.1071 ], [ 6.1071, 2.0357, 8.1428 ] ]

[ true, true, true ]

Ag6Pd4

Ag3Pd2

A3B2

[ "Ag", "Pd" ]

[ 0.6, 0.4 ]

[ 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_204" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4447250079401005922423796

4447250079401005922423796569036009553450494945857376353130640029267968245563074213804132817881156473053941591181498849910142848636700193824211510071543692

2025-04-16T17:41:23

DS_y5m3hunroa7x_0

1

VASP

null

-28.827137

[ [ -0.000261, 0.000014, -0.00008 ], [ 0.000134, -0.00002, -0.000276 ], [ -0.000004, -0.000109, -0.000027 ], [ -0.000083, 0.000139, 0.000313 ], [ 0.000237, -0.000049, -0.000007 ], [ -0.000023, 0.000026, 0.000078 ] ]

[ [ 0.0010914965895475427, 0.00013519341135950796, -0.0004921976578066935 ], [ 0.00013519341135950796, 0.0008538839271581045, -0.0007362481016894416 ], [ -0.0004921976578066935, -0.0007362481016894416, -0.00008369115941302874 ] ]

true

null

0.000352

0.000229

null

CO_1139938016111669867545767

11399380161116698675457671788878264385140845880599415613750253841082323958261329522410731119269138741566040265252882565411515818391341593264566211845682411

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[ [ 1.9767610861953444, 3.992019068715589, 1.983280685965583 ], [ -3.9528937619213136, 1.9939822211126013, 1.98666362551669 ], [ -1.9803987475600897, -1.9931987945062597, 3.964605009327957 ] ]

[ [ 1.9622454, 3.99125574, 1.99681234 ], [ -0.00493818, 1.99549417, 1.98825161 ], [ -1.97773532, 0.00028753, 1.9837293 ], [ -1.97388523, 1.99709027, 3.96256592 ], [ -3.94096423, 0.00120678, 3.95400072 ], [ -3.956051, 1.99667175, 5.95101341 ] ]

[ true, true, true ]

AgPd5

A5B

[ "Ag", "Pd" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 47, 46, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_5" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4458963259316048683807838

4458963259316048683807838957869418173323605870628125256772408409965872638330567762779544814934888751020572577502934256622423367542896354567043067882163321

2025-04-16T15:44:22

DS_y5m3hunroa7x_0

1

VASP

null

-37.370528

[ [ -0.025837, -0.117539, 0.127186 ], [ -0.076372, -0.175259, -0.059673 ], [ 0.076372, 0.175259, 0.059673 ], [ 0.025837, 0.117539, -0.127186 ], [ 0, 0, 0 ], [ -0.050297, -0.061978, -0.149738 ], [ 0.159313, 0.073305, 0.071194 ], [ -0.159313, -0.073305, -0.071194 ], [ 0.050297, 0.061978, 0.149738 ] ]

[ [ -1.4977332270134123, 0.18998895840239738, 0.2437031480515089 ], [ 0.18998895840239738, -1.5726425307419911, 0.20940964939681297 ], [ 0.2437031480515089, 0.20940964939681297, -1.547178635292808 ] ]

true

null

0.200273

0.163183

null

CO_5941511305898673741078137

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[ [ 2.018666666665, 2.018666666665, -4.03733333333 ], [ 4.03733333333, 6.0559999999950005, 2.018666666665 ], [ 2.018666666665, -4.03733333333, 2.018666666665 ] ]

[ [ 0, 0, 0 ], [ 4.03733331, 2.01866667, -2.01866669 ], [ 6.05600002, 2.01866669, 0 ], [ 2.01866667, 2e-8, -2.01866669 ], [ 2.01866667, -2.01866669, 2e-8 ], [ 4.03733333, -2e-8, -2e-8 ], [ 4.03733333, 4.03733335, 2e-8 ], [ 2.01866665, 2.01866665, 0 ], [ 4.03733335, 2.01866667, 2.01866669 ] ]

[ true, true, true ]

Ag4Pd5

A5B4

[ "Ag", "Pd" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_21" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012815178281077143724066

10128151782810771437240669303979306945471842910169415936276588406321464139230982463783944321036284733213998691217782794014675763010176389519517258336719062

2025-04-16T16:29:01

DS_y5m3hunroa7x_0

1

VASP

null

-37.628344

[ [ 0.252901, 0, 0.24034 ], [ -0.252901, 0, -0.24034 ], [ 0.201037, 0, -0.183178 ], [ -0.201037, 0, 0.183178 ], [ 0.190629, 0, 0.016578 ], [ -0.10836, 0, -0.30223 ], [ 0.171308, 0, 0.172683 ], [ -0.171308, 0, -0.172683 ], [ 0.10836, 0, 0.30223 ], [ -0.190629, 0, -0.016578 ] ]

[ [ -2.224546107507869, 0, -0.10560486415970305 ], [ 0, -1.5774332995594742, 0 ], [ -0.10560486415970305, 0, -2.0522434344051947 ] ]

true

null

0.348887

0.275304

null

CO_1155714703458523491532289

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[ [ 0, 4.0714, 0 ], [ -4.0714, 0, 4.0714 ], [ 6.107099999999999, -2.0357, 4.0714 ] ]

[ [ 0, 0, 0 ], [ 2.0357, 0, 2.0357 ], [ 0, 2.0357, 2.0357 ], [ -2.0357, 2.0357, 4.0714 ], [ 4.0714, 0, 4.0714 ], [ 2.0357, 2.0357, 4.0714 ], [ -2.0357, 0, 2.0357 ], [ 0, 0, 4.0714 ], [ 2.0357, 0, 6.1071 ], [ 0, 2.0357, 6.1071 ] ]

[ true, true, true ]

Ag6Pd4

Ag3Pd2

A3B2

[ "Ag", "Pd" ]

[ 0.6, 0.4 ]

[ 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_214" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012843923419849278461414

10128439234198492784614148626315027430881481083324118870833479642684443331499884695587019145624491292779784332861227275515178161862163252211069685757198611

2025-04-16T18:47:56

DS_y5m3hunroa7x_0

1

VASP

null

-29.610682

[ [ 0.045369, -0.045369, -0.178304 ], [ -0.045369, 0.045369, 0.178304 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.070353, 0.070353, -0.384103 ], [ -0.003852, 0.003852, 0.389038 ], [ 0.003852, -0.003852, -0.389038 ], [ 0.070353, -0.070353, 0.384103 ] ]

[ [ -1.340949525307124, 0.10093047502057763, 0.044042573652565635 ], [ 0.10093047502057763, -1.340949525307124, -0.044042573652565635 ], [ 0.044042573652565635, -0.044042573652565635, -2.0055527060868044 ] ]

true

null

0.39678

0.243838

null

CO_2495913233435945647567811

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[ [ 2.0384375, 2.0384375, 0 ], [ 2.0384375, 0, 6.1153125 ], [ 4.076875, -6.1153125, -2.0384375 ] ]

[ [ 0, 0, 0 ], [ 4.076875, 0, 4.076875 ], [ 6.1153125, -2.0384375, 4.076875 ], [ 2.0384375, 0, 2.0384375 ], [ 2.0384375, -2.0384375, 0 ], [ 4.076875, -2.0384375, 2.0384375 ], [ 4.076875, -4.076875, 0 ], [ 6.1153125, -4.076875, 2.0384375 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_444" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1012984374253007755813205

10129843742530077558132055420760482492742169979745251652425752777631004224260882596320462315036055676601435257712846328257557697528959850942972072556171163

2025-04-16T17:05:19

DS_y5m3hunroa7x_0

1

VASP

null

-21.581657

[ [ -0.006027, 0.006027, 0.036237 ], [ 0.006027, -0.006027, -0.036237 ], [ 0, 0, 0 ], [ -0.09328, 0.09328, -0.173208 ], [ 0, 0, 0 ], [ 0.09328, -0.09328, 0.173208 ] ]

[ [ -0.9143660526539166, 0.1321693924500024, -0.011175433226655112 ], [ 0.1321693924500024, -0.9143660526539166, 0.011175433226655112 ], [ -0.011175433226655112, 0.011175433226655112, -1.3938782306822297 ] ]

true

null

0.217723

0.084983

null

CO_4105891141204358403328850

4105891141204358403328850370636734671540502546659542576539890952709894636094021159148758295081111912091561519730122050334380322573135213582813287320137171

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[ [ 2.043, 2.043, 0 ], [ -2.043, 2.043, 4.086 ], [ 4.086, -4.086, 4.086 ] ]

[ [ 0, 0, 0 ], [ 2.04300002, -2.04300002, 4.086 ], [ 2.04299998, 2e-8, 2.043 ], [ 0, 2.043, 2.043 ], [ -2e-8, 2e-8, 4.086 ], [ 2.04300002, -2e-8, 6.129 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_63" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1013225125564503834397238

10132251255645038343972388616873629169649890502305381292286967049152110220067015479153248428024468347912618362544169975486341746264101141011230525160053077

2025-04-16T18:36:02

DS_y5m3hunroa7x_0

1

VASP

null

-34.566762

[ [ 0.001491, -0.14076, 0.151706 ], [ 0, 0, 0 ], [ -0.001491, 0.14076, -0.151706 ], [ 0.018431, 0.112777, 0.073551 ], [ -0.018431, -0.112777, -0.073551 ], [ -0.080266, 0.074465, 0.007218 ], [ 0, 0, 0 ], [ 0.080266, -0.074465, -0.007218 ] ]

[ [ -1.3351741460075248, 0.2829970403556772, 0.2627746115389957 ], [ 0.2829970403556772, -1.2573059769189747, 0.41732669855271365 ], [ 0.2627746115389957, 0.41732669855271365, -1.2220781599045436 ] ]

true

null

0.206955

0.113145

null

CO_1039057360852004722183873

10390573608520047221838730555943814322437301644193289879917368814117809032023801197104852094245185219135519712841933103664948419851837688871970050444270589

648252191140534864238831312526697021707573338766101242946097289350085703345796862508581476758770667783215734421068896431364838819917353793543948670939350

[ [ 4.022125, 2.0110625, 2.0110625 ], [ -2.0110625, -2.0110625, 4.022125 ], [ 4.022125, -4.022125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 0, -2.0110625, 2.0110625 ], [ 2.0110625, -2.0110625, 0 ], [ 2.0110625, -4.022125, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 4.022125, -2.0110625, 2.0110625 ], [ 4.022125, -4.022125, 4.022125 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_343" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013462057887258534773607

10134620578872585347736071600773206195423238400939119495484148818442492484078509899225510052677744560147803794360291581135601795815716230495011424695181948

2025-04-17T18:48:22

DS_y5m3hunroa7x_0

1

VASP

null

-38.003825

[ [ 0, -0.322422, 0 ], [ 0, 0.004208, 0 ], [ 0, 0.332953, 0 ], [ 0, -0.049821, 0 ], [ 0, 0.034564, 0 ], [ 0, 0.065803, 0 ], [ 0, 0.347247, 0 ], [ 0, 0.020524, 0 ], [ 0, -0.330368, 0 ], [ 0, 0.224465, 0 ], [ 0, -0.327153, 0 ] ]

[ [ -23.821389122149448, 0, 0 ], [ 0, -24.404306001411157, 0 ], [ 0, 0, -23.821389122149448 ] ]

true

null

0.347247

0.18723

null

CO_3479720435544024536280297

3479720435544024536280297242128007922183702065000702541781143833558319517266297655286996752432389755211568227180363104498772611228420929502523917999441291

1528997426240517852210955326609290716166847239220936028720238197468546766637746796582972234675848145331179968861121958151488994527032962941234743705799552

[ [ 3.5565, 0, 0 ], [ 0, 0, 3.5565 ], [ 19.560750000000002, -19.560750000000002, 19.560750000000002 ] ]

[ [ 0, 0, 0 ], [ 1.77824998, -1.77824998, 1.77824998 ], [ 3.55649996, -3.55649996, 3.55649996 ], [ 7.11299993, -7.11299993, 7.11299993 ], [ 14.22600005, -14.22600005, 14.22600005 ], [ 5.33474995, -5.33474995, 5.33474995 ], [ 8.89124991, -8.89124991, 8.89124991 ], [ 10.66950009, -10.66950009, 10.66950009 ], [ 12.44775007, -12.44775007, 12.44775007 ], [ 16.00425004, -16.00425004, 16.00425004 ], [ 17.78250002, -17.78250002, 17.78250002 ] ]

[ true, true, true ]

Ag6Pd5

A6B5

[ "Ag", "Pd" ]

[ 0.5454545454545454, 0.45454545454545453 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

11

2

3

[ 1, 1, 1 ]

[ "bcc_493" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1013721235311364398269390

10137212353113643982693903504612473720105601555965035856843652852291383680603196827889354295665826851189087191223720932253205483734551611347201075869135070

2025-04-16T21:57:13

DS_y5m3hunroa7x_0

1

VASP

null

-31.595389

[ [ 0.268529, -0.268529, 0 ], [ 0, 0, 0 ], [ -0.268529, 0.268529, 0 ], [ 0.079644, -0.079644, 0 ], [ -0.079644, 0.079644, 0 ], [ 0.012272, -0.012272, 0 ], [ -0.012272, 0.012272, 0 ] ]

[ [ -1.0788196220233432, -0.2517020490013464, 0 ], [ -0.2517020490013464, -1.0788196220233432, 0 ], [ 0, 0, -0.20094420196033694 ] ]

true

null

0.379757

0.145642

null

CO_1261999237673539449150861

12619992376735394491508613587200290702562335779546654001046585566198051174010782545782562162335945159065585803811483943122771314185578158002253981238075683

2360362626529010884740032752482165045016476622975242524817793128525239404126015264341303033341539418681282579708242610585764152346154495170970558492421209

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 0, 4.00257142857 ], [ 8.00514285714, -6.003857142854999, 2.001285714285 ] ]

[ [ 0, 0, 0 ], [ 2.00128569, 2e-8, 2.00128571 ], [ 4.00257147, -2e-8, 4.00257145 ], [ 6.00385712, -2.00128571, 4.00257141 ], [ 6.0038571, -4.00257141, 2.00128569 ], [ 4.00257145, -2.00128571, 2.00128573 ], [ 8.00514288, -4.00257145, 4.00257143 ] ]

[ true, true, true ]

Ag2Pd5

A5B2

[ "Ag", "Pd" ]

[ 0.2857142857142857, 0.7142857142857143 ]

[ 46, 46, 46, 46, 46, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_134" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013800147058622404669991

10138001470586224046699913658843144313206382652292435789155494941936817766033562418342814495168312628227853510766578888473688945715577963516831789835155227

2025-04-16T16:30:40

DS_y5m3hunroa7x_0

1

VASP

null

-29.30541

[ [ 0.060755, -0.060755, 0.448416 ], [ -0.060755, 0.060755, -0.448416 ], [ -0.05676, 0.05676, -0.036848 ], [ 0.05676, -0.05676, 0.036848 ], [ -0.012787, 0.012787, 0.151116 ], [ 0, 0, 0 ], [ 0.012787, -0.012787, -0.151116 ] ]

[ [ -1.1889033179374553, -0.09480093682979199, 0.090095590394741 ], [ -0.09480093682979199, -1.1889033179374553, -0.090095590394741 ], [ 0.090095590394741, -0.090095590394741, -1.1852554735581258 ] ]

true

null

0.456573

0.199169

null

CO_3161694114079310498582852

3161694114079310498582852774661623344080113111417046288307616138308788128386347984963134713811298461606911550184126837223770657432582989842248633960859205

993055877641110167225003366583030663110660828765264083130489601492910571019232741138527470404934009653191171120132995477002762204364257594143127519409152

[ [ 2.01692857143, 2.01692857143, 0 ], [ 2.01692857143, 0, 6.050785714289999 ], [ 4.03385714286, -4.03385714286, -4.03385714286 ] ]

[ [ 0, 0, 0 ], [ 2.01692857, 2e-8, 2.01692859 ], [ 4.03385716, 0, 2e-8 ], [ 4.03385712, -2.01692855, -2.01692857 ], [ 4.03385716, -2e-8, 4.03385714 ], [ 4.03385712, -2.01692857, 2.01692855 ], [ 6.05078571, -2.01692859, -2e-8 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_183" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1013921840834621434544630

10139218408346214345446309999485738194343362837178995297751825325119660021852573923902322274373023930118343174178568545280025899456908049973519490709688891

2025-04-16T21:40:11

DS_y5m3hunroa7x_0

1

VASP

null

-32.036917

[ [ 0.145684, -0.145684, 0.141131 ], [ 0, 0, 0 ], [ -0.145684, 0.145684, -0.141131 ], [ 0, 0, 0 ], [ -0.023159, 0.023159, -0.203142 ], [ 0.162989, -0.162989, 0.155454 ], [ -0.162989, 0.162989, -0.155454 ], [ 0.023159, -0.023159, 0.203142 ] ]

[ [ -1.5063273924074132, -0.10102640073425219, -0.02084953338093368 ], [ -0.10102640073425219, -1.5063273924074132, 0.02084953338093368 ], [ -0.02084953338093368, 0.02084953338093368, -1.5875429232994684 ] ]

true

null

0.278023

0.18338

null

CO_2612908845757995858604875

2612908845757995858604875855434165527611670325882657069193023130047379040858340794908256699848261505888795753859410647606195246121073126683466022398908294

10654779211304442392253048553280640063156232953771008607419544396598670111137755131421267209731219747608503137636269533440445699930305509791397690793847069

[ [ 2.02475, 2.02475, 0 ], [ -2.02475, 2.02475, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 4.0495, -2.02475, 6.07425 ], [ 0, 2.02475, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, 0, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_356" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1014660284546490389363400

10146602845464903893634004458541928300112174512691247296237710757975530585190700236254739110384859242483498427410644684468896509494271669339153049434192373

2025-04-16T17:54:28

DS_y5m3hunroa7x_0

1

VASP

null

-23.920292

[ [ 0.117562, -0.117562, 0.117562 ], [ -0.117562, 0.117562, -0.117562 ], [ -0.251013, 0.251013, -0.251013 ], [ -0.038611, 0.038611, -0.038611 ], [ 0, 0, 0 ], [ 0.038611, -0.038611, 0.038611 ], [ 0.251013, -0.251013, 0.251013 ] ]

[ [ 4.7476531181511294, -0.14110429334100869, 0.14110429334100869 ], [ -0.14110429334100869, 4.7476531181511294, -0.14110429334100869 ], [ 0.14110429334100869, -0.14110429334100869, 4.7476531181511294 ] ]

true

null

0.434767

0.201505

null

CO_1078323195486203776956697

10783231954862037769566978778629228764730152450685428921942809143339046194746085227567866255636910616758365792611308735369884695185831772304218293568012097

13189684033837916775738905846634208652209596638156207318970907049465171503472242831060979080883647634804323962850466419427369105838177122783294075659798598

[ [ 2.001285714285, 2.001285714285, 0 ], [ 0, 2.001285714285, 2.001285714285 ], [ 10.006428571425, -8.00514285714, 10.006428571425 ] ]

[ [ 0, 0, 0 ], [ 2.00128571, 0, 2.00128571 ], [ 4.00257143, 0, 4.00257143 ], [ 6.00385714, 0, 6.00385714 ], [ 6.00385714, -4.00257143, 6.00385714 ], [ 8.00514286, -4.00257143, 8.00514286 ], [ 10.00642857, -4.00257143, 10.00642857 ] ]

[ true, true, true ]

Ag5Pd2

A5B2

[ "Ag", "Pd" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 46, 46, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_219" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1050554574569684000671672

1050554574569684000671672916449457602087719537751876746917554098907145698986983411249137871761962852453286115785381866017184161089428046582158793929905950

2025-04-16T17:23:23

DS_y5m3hunroa7x_0

1

VASP

null

-23.822998

[ [ 0, 0, 0 ], [ -0.115141, 0.115141, -0.212372 ], [ 0, 0, 0 ], [ 0.115141, -0.115141, 0.212372 ], [ 0, 0, 0 ], [ -0.094694, 0.094694, -0.00895 ], [ 0, 0, 0 ], [ 0.094694, -0.094694, 0.00895 ] ]

[ [ 11.481579100690507, 0.26933481673036513, -0.010797183734667065 ], [ 0.26933481673036513, 11.481579100690507, 0.010797183734667065 ], [ -0.010797183734667065, 0.010797183734667065, 10.919618856037488 ] ]

true

null

0.267613

0.100457

null

CO_5247139482919655648257609

5247139482919655648257609209680595348186501239300938546416913567912021294316817826701387061576060402677347519610018242254406930427696354239994553975594395

9011324945616925625274465463017366776805053696522240686069444997749309183078253112944564727232467378284364963906853007481404746138654978487596596197969468

[ [ 1.9836875, 1.9836875, 0 ], [ -1.9836875, 1.9836875, 3.967375 ], [ 5.9510625, -5.9510625, 3.967375 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 1.9836875, -1.9836875, 3.967375 ], [ 3.967375, -1.9836875, 5.9510625 ], [ 0, 1.9836875, 1.9836875 ], [ 0, 0, 3.967375 ], [ 3.967375, -1.9836875, 1.9836875 ], [ 3.967375, -3.967375, 3.967375 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_599" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1014945969952656505436489

10149459699526565054364891316142093234336121012961916709760039537380847287923822104628852636008729006152486941820627980795239980672036758415183295317803601

2025-04-16T19:02:01

DS_y5m3hunroa7x_0

1

VASP

null

-29.91095

[ [ 0.074018, -0.212489, -0.074018 ], [ 0, 0, 0 ], [ -0.074018, 0.212489, 0.074018 ], [ -0.154065, 0.315233, 0.154065 ], [ -0.104289, 0.18883, 0.104289 ], [ 0.002094, -0.007665, -0.002094 ], [ -0.002094, 0.007665, 0.002094 ], [ 0.104289, -0.18883, -0.104289 ], [ 0.154065, -0.315233, -0.154065 ] ]

[ [ -15.515711351658128, 0.23043175304078253, 0.058460922621064865 ], [ 0.23043175304078253, -15.746242001436402, -0.23043175304078253 ], [ 0.058460922621064865, -0.23043175304078253, -15.515711351658128 ] ]

true

null

0.383202

0.192865

null

CO_1910526368489625646406270

1910526368489625646406270212996824456880895889364660034730333422443293574351544489577347137416726696658449452101183301837515591229254118888935323358845052

[ [ 1.7368815, 1.7368815, -1.7368815 ], [ 1.7368815, -1.7368815, 5.2106445 ], [ 15.631933499999999, -15.631933499999999, 15.631933499999999 ] ]

[ [ 0, 0, 0 ], [ 1.73688148, -1.73688148, 1.73688148 ], [ 3.47376297, -3.47376297, 3.47376297 ], [ 5.21064445, -5.21064445, 5.21064445 ], [ 6.94752593, -6.94752593, 6.94752593 ], [ 8.68440757, -8.68440757, 8.68440757 ], [ 10.42128905, -10.42128905, 10.42128905 ], [ 12.15817053, -12.15817053, 12.15817053 ], [ 13.89505202, -13.89505202, 13.89505202 ] ]

[ true, true, true ]

Ag6Pd3

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 46, 47, 47, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "bcc_735" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4480976847841135487600998

4480976847841135487600998316091700960853815584478090816665338820676273986347282775989210823305945607284837434534289384353675344785257206593632689742262045

2025-04-16T18:34:55

DS_y5m3hunroa7x_0

1

VASP

null

-23.956963

[ [ 0, 0, 0.331383 ], [ 0, 0, -0.331383 ], [ 0, 0, -0.437913 ], [ 0, 0, -0.056747 ], [ 0, 0, 0 ], [ 0, 0, 0.056747 ], [ 0, 0, 0.437913 ] ]

[ [ 4.875059726731804, 0, 0 ], [ 0, 4.875059726731804, 0 ], [ 0, 0, 4.687750874104908 ] ]

true

null

0.437913

0.236012

null

CO_6345228334575096802819085

6345228334575096802819085198802614931257738985075753148005711149263035466787148431107705193020714922876405930352304703526516512798235680248382882078377634

8170833905164108583816512968491961163036989058180614014284030638635406123069949872531282600691179636098055904218885519734147503630009334224558825939296818

[ [ 2.001285714285, 2.001285714285, 0 ], [ 2.001285714285, 0, 14.008999999994998 ], [ 2.001285714285, -2.001285714285, 0 ] ]

[ [ 0, 0, 0 ], [ 2.00128571, 0, 2.00128571 ], [ 4.00257143, 0, 4.00257143 ], [ 2.00128571, 0, 6.00385714 ], [ 4.00257143, 0, 8.00514286 ], [ 2.00128571, 0, 10.00642857 ], [ 4.00257143, 0, 12.00771429 ] ]

[ true, true, true ]

Ag5Pd2

A5B2

[ "Ag", "Pd" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 46, 46, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_226" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4498381428906774924695731

449838142890677492469573155164633690923101646182941738678992758725478930575000774067279671754087218439845450610632110643821705595665328256734656326031091

2025-04-16T17:54:01

DS_y5m3hunroa7x_0

1

VASP

null

-31.885482

[ [ 0.146149, -0.146149, 0.146149 ], [ 0, 0, 0 ], [ -0.146149, 0.146149, -0.146149 ], [ 0, 0, 0 ], [ -0.212718, 0.212718, -0.212718 ], [ 0.18289, -0.18289, 0.18289 ], [ -0.18289, 0.18289, -0.18289 ], [ 0.212718, -0.212718, 0.212718 ] ]

[ [ -1.674139112635212, -0.11095711836718737, 0.11095711836718737 ], [ -0.11095711836718737, -1.674139112635212, -0.11095711836718737 ], [ 0.11095711836718737, -0.11095711836718737, -1.674139112635212 ] ]

true

null

0.368438

0.234588

null

CO_8391341951865434737987074

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[ [ 2.02475, 2.02475, 0 ], [ 0, 2.02475, 2.02475 ], [ 10.123750000000001, -12.1485, 10.123750000000001 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 8.099, -4.0495, 8.099 ], [ 4.0495, -4.0495, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ], [ 8.099, -8.099, 8.099 ], [ 10.12375, -8.099, 10.12375 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_353" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1015191660695502172421802

10151916606955021724218020965720339144624443935250516516164393752295264364672622714377909248123220499732368384660653140845841625920435585768457046799059589

2025-04-16T17:59:53

DS_y5m3hunroa7x_0

1

VASP

null

-32.118436

[ [ -0.003307, -0.207698, 0.021577 ], [ 0.067558, -0.121368, -0.175619 ], [ -0.067558, 0.121368, 0.175619 ], [ 0.003307, 0.207698, -0.021577 ], [ 0, 0, 0 ], [ -0.09568, 0.077428, -0.184684 ], [ 0, 0, 0 ], [ 0.09568, -0.077428, 0.184684 ] ]

[ [ -1.3172027605719032, -0.13151900909214212, -0.015833609140792567 ], [ -0.13151900909214212, -1.2068648614093735, 0.06363700016383982 ], [ -0.015833609140792567, 0.06363700016383982, -1.392411782284639 ] ]

true

null

0.223911

0.163674

null

CO_3329308492737450542644019

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[ [ 4.0495, 2.02475, 2.02475 ], [ -2.02475, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ], [ 2.02475, -2.02475, 0 ], [ 0, -2.02475, 2.02475 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -4.0495, 2.02475 ], [ 4.0495, -4.0495, 4.0495 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_387" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1015218546323885252527301

10152185463238852525273017427240191422016915710784025257945594241926848512458261751907353373268062014211151488685986515851561787225081718287364160405692347

2025-04-16T16:50:24

DS_y5m3hunroa7x_0

1

VASP

null

-28.441618

[ [ 0, -0.136314, -0.121169 ], [ 0, 0.136314, 0.121169 ], [ 0, 0.121169, 0.136314 ], [ 0, -0.121169, -0.136314 ], [ 0, -0.10838, 0.10838 ], [ 0, 0.10838, -0.10838 ], [ 0, 0.136492, -0.136492 ], [ 0, -0.136492, 0.136492 ] ]

[ [ -22.392283164088358, 0, 0 ], [ 0, -22.68792317459667, 0.05133533576762439 ], [ 0, 0.05133533576762439, -22.68792317459667 ] ]

true

null

0.193029

0.177767

null

CO_2625385311680175534013423

2625385311680175534013423506155417242544918269712596023301039048030430960185946287095197900065672029461156733339123944761181078317712968666480467696907046

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[ [ 3.758171, 0, 0 ], [ 0, 0, 7.516342 ], [ 7.516342, -7.516342, 7.516342 ] ]

[ [ 0, 0, 0 ], [ 1.8790855, -1.8790855, 1.8790855 ], [ 3.758171, -3.758171, 3.758171 ], [ 5.6372565, -5.6372565, 5.6372565 ], [ 0, 0, 3.758171 ], [ 1.8790855, -1.8790855, 5.6372565 ], [ 3.758171, -3.758171, 7.516342 ], [ 5.6372565, -5.6372565, 9.3954275 ] ]

[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_674" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4546114375705773059332546

4546114375705773059332546162449760301193789316520373086788599840508918464611351514227353802795640199193170665451705029071064480970511444257621795358763298

2025-04-16T16:23:19

DS_y5m3hunroa7x_0

1

VASP

null

-26.433473

[ [ 0.000029, 0.000106, 0.000222 ], [ 0.000113, 0.000043, 0.000104 ], [ -0.00015, -0.000008, -0.000106 ], [ 0.000013, -0.000146, -0.000218 ], [ -0.000035, 0.000058, -0.000079 ], [ 0.00003, -0.000053, 0.000077 ] ]

[ [ 0.0011847135711338065, -0.00012230848608871283, -0.000128903551515065 ], [ -0.00012230848608871283, 0.0008111930474413158, -0.00003477398133894776 ], [ -0.000128903551515065, -0.00003477398133894776, 0.0019143676278493137 ] ]

true

null

0.000263

0.000176

null

CO_6690810084487643131595772

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[ [ 2.006499183312958, 2.004713520272673, -0.0010351448605711 ], [ -6.044239068422061, 6.038840249482604, 0.0008342452208378 ], [ -0.0012739695840874, -0.0007365109218523, 3.963817382700814 ] ]

[ [ 1.96168991, 2.04911083, -0.00088895 ], [ -0.0144858, 2.01796285, 1.98164488 ], [ -2.00501861, 2.00344328, 0.00016333 ], [ -1.9746994, 3.97701307, 1.98166206 ], [ -4.00863837, 4.00518338, 0.00058193 ], [ -4.0551084, 6.05506625, 1.98206057 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 47, 47, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_33" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4548261214562424276338958

4548261214562424276338958653786091944974282613217986090472029412622184997313172624466578104273020061553765798893082265711816536554853338645879679508732081

2025-04-16T21:56:50

DS_y5m3hunroa7x_0

1

VASP

null

-29.286465

[ [ 0.117662, -0.117662, 0.072686 ], [ 0.014406, -0.014406, 0.051844 ], [ -0.014406, 0.014406, -0.051844 ], [ -0.117662, 0.117662, -0.072686 ], [ -0.084764, 0.084764, -0.190163 ], [ 0, 0, 0 ], [ 0.084764, -0.084764, 0.190163 ] ]

[ [ -3.2138407044715516, -0.06657787640095203, -0.111281579953623 ], [ -0.06657787640095203, -3.2138407044715516, 0.111281579953623 ], [ -0.111281579953623, 0.111281579953623, -3.145440163773691 ] ]

true

null

0.224793

0.132022

null

CO_2826907478455815023840032

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[ [ 2.03257142857, 2.03257142857, 0 ], [ -2.03257142857, 4.06514285714, 2.03257142857 ], [ 2.03257142857, -2.03257142857, 8.13028571428 ] ]

[ [ 0, 0, 0 ], [ 0, 4.06514286, 4.06514286 ], [ 0, 2.03257143, 6.09771429 ], [ 2.03257143, 2.03257143, 8.13028571 ], [ 0, 2.03257143, 2.03257143 ], [ 2.03257143, 2.03257143, 4.06514286 ], [ 2.03257143, 0, 6.09771429 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_128" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4544190993602134827165168

454419099360213482716516824693915823023585704592446617592702521391800057026561899662061919164297230299859434949326452496408302877050020453778936808800028

2025-04-16T18:26:42

DS_y5m3hunroa7x_0

1

VASP

null

-39.701353

[ [ 0.166151, -0.166151, 0.06076 ], [ 0.232879, -0.232879, -0.101757 ], [ 0.10335, -0.10335, -0.136793 ], [ -0.10335, 0.10335, 0.136793 ], [ -0.232879, 0.232879, 0.101757 ], [ -0.166151, 0.166151, -0.06076 ], [ -0.078823, 0.078823, -0.15498 ], [ 0, 0, 0 ], [ 0.078823, -0.078823, 0.15498 ] ]

[ [ -1.5592850579287296, -0.29138861009835776, -0.3003163654050326 ], [ -0.29138861009835776, -1.5592850579287296, 0.3003163654050326 ], [ -0.3003163654050326, 0.3003163654050326, -0.9792432504080654 ] ]

true

null

0.344702

0.217444

null

CO_7548756729818333279600627

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[ [ 2.0065, 2.0065, 0 ], [ -2.0065, 4.013, 6.0195 ], [ 4.013, -6.0195, 2.0065 ] ]

[ [ 0, 0, 0 ], [ 2.0065, 2e-8, 2.00649998 ], [ 2.00650002, -2.00650004, 4.01299998 ], [ 0, 4.01300002, 4.01300002 ], [ -2e-8, 2.00650002, 6.0195 ], [ 4.01300002, -2.00650002, 2.0065 ], [ 0, 2.00649998, 2.00649998 ], [ 2.00649998, 2.00650004, 4.01300002 ], [ 2.0065, -2e-8, 6.01950002 ] ]

[ true, true, true ]

Ag3Pd6

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_700" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052431364090862206027670

1052431364090862206027670240684765524558133167156916602269711840723137376245839209768601112510685985420158741289209907008034945205316018559551625883828780

2025-04-16T21:29:37

DS_y5m3hunroa7x_0

1

VASP

null

-47.263361

[ [ 0.048029, -0.048029, 0.268193 ], [ 0.098715, -0.098715, -0.137445 ], [ 0.207842, -0.207842, -0.173396 ], [ 0.084216, -0.084216, 0.051656 ], [ -0.084216, 0.084216, -0.051656 ], [ -0.207842, 0.207842, 0.173396 ], [ -0.098715, 0.098715, 0.137445 ], [ -0.048029, 0.048029, -0.268193 ], [ -0.069387, 0.069387, -0.124222 ], [ 0.069387, -0.069387, 0.124222 ] ]

[ [ -1.3315767555446518, -0.4190183987868372, -0.2399425109852523 ], [ -0.4190183987868372, -1.3315767555446518, 0.2399425109852523 ], [ -0.2399425109852523, 0.2399425109852523, -0.7970680433440946 ] ]

true

null

0.341266

0.220392

null

CO_3048399511533739631622554

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[ [ 1.9919, 1.9919, 0 ], [ 1.9919, -1.9919, 7.9676 ], [ 3.9838, -3.9838, -3.9838 ] ]

[ [ 0, 0, 0 ], [ 1.9919, 0, 1.9919 ], [ 1.9919, -1.9919, 3.9838 ], [ 3.9838, -1.9919, 5.9757 ], [ 1.9919, -1.9919, 0 ], [ 3.9838, -1.9919, 1.9919 ], [ 3.9838, -3.9838, 3.9838 ], [ 3.9838, -1.9919, -1.9919 ], [ 3.9838, -3.9838, 0 ], [ 5.9757, -3.9838, 1.9919 ] ]

[ true, true, true ]

Ag2Pd8

AgPd4

A4B

[ "Ag", "Pd" ]

[ 0.2, 0.8 ]

[ 46, 46, 46, 46, 46, 46, 46, 46, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_56" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4532455470791084844391273

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2025-04-16T18:52:13

DS_y5m3hunroa7x_0

1

VASP

null

-19.884364

[ [ 0.101534, 0, 0.101534 ], [ -0.101534, 0, -0.101534 ], [ -0.259241, 0, -0.259241 ], [ -0.013987, 0, -0.013987 ], [ 0.013987, 0, 0.013987 ], [ 0.259241, 0, 0.259241 ] ]

[ [ -10.44310617137207, 0, -0.03652193724003314 ], [ 0, -10.318676807922706, 0 ], [ -0.03652193724003314, 0, -10.44310617137207 ] ]

true

null

0.366622

0.176665

null

CO_8013570395660310640072678

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[ [ 1.7368815, 1.7368815, -1.7368815 ], [ -1.7368815, 1.7368815, 1.7368815 ], [ 10.421289, -10.421289, 10.421289 ] ]

[ [ 0, 0, 0 ], [ 1.73688153, -1.73688153, 1.73688153 ], [ 3.47376297, -3.47376297, 3.47376297 ], [ 5.2106445, -5.2106445, 5.2106445 ], [ 6.94752603, -6.94752603, 6.94752603 ], [ 8.68440747, -8.68440747, 8.68440747 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "bcc_12" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1052981768357465423511452

10529817683574654235114520974901306436011804478902132047007211012358907776540575859259292897311397166274345048619625325266954413030776518453992074191507725

2025-04-16T17:45:01

DS_y5m3hunroa7x_0

1

VASP

null

-21.530769

[ [ -0.011607, 0.011607, -0.011607 ], [ 0.011607, -0.011607, 0.011607 ], [ 0, 0, 0 ], [ -0.222869, 0.222869, -0.222869 ], [ 0, 0, 0 ], [ 0.222869, -0.222869, 0.222869 ] ]

[ [ -1.2673866071992503, 0.01149412914505155, -0.01149412914505155 ], [ 0.01149412914505155, -1.2673866071992503, 0.01149412914505155 ], [ -0.01149412914505155, 0.01149412914505155, -1.2673866071992503 ] ]

true

null

0.38602

0.135375

null

CO_9670435211483267516223899

9670435211483267516223899877620934303916407789373855750545508060103900159400692325576406004210927880159040983090113106855768668299847396278567481105592905

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[ [ 0, 2.043, 2.043 ], [ -2.043, 0, 2.043 ], [ 8.172, -8.172, 8.172 ] ]

[ [ 0, 0, 0 ], [ 2.04299998, -2.04299998, 4.08599996 ], [ 2e-8, -2e-8, 4.08600004 ], [ 4.086, -4.086, 4.086 ], [ 4.08600002, -4.08600002, 8.17200004 ], [ 6.12899998, -6.12899998, 8.17199996 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 46, 46, 47, 47, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_59" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4558557356907172950870745

4558557356907172950870745484792148999748447152069365636535577551262169288292462990225145730906052453381127830690328452424010677365202360627976777636959389

2025-04-16T18:08:14

DS_y5m3hunroa7x_0

1

VASP

null

-24.071777

[ [ 0, -0.176233, 0 ], [ 0, 0.223032, 0 ], [ 0, -0.049912, 0 ], [ 0, 0.070139, 0 ], [ 0, 0.334496, 0 ], [ 0, 0.003787, 0 ], [ 0, -0.405309, 0 ] ]

[ [ -14.526900113960403, 0, 0 ], [ 0, -14.876239370834469, 0 ], [ 0, 0, -14.526900113960403 ] ]

true

null

0.405309

0.180415

null

CO_1156647337077835227517838

11566473370778352275178389958667567664107936838395728729045472667051603764137067034573682945438233712856514846148175695946228130972720636425166452951687588

4348766088542669323685227744290387969500147751684091169992890335607906002689623202461361781366141139533944939953485620970505494630635409507849742234905066

[ [ 3.53877, 0, 0 ], [ 0, 0, 3.53877 ], [ 12.385695, -12.385695, 12.385695 ] ]

[ [ 0, 0, 0 ], [ 1.76938496, -1.76938496, 1.76938496 ], [ 5.30815502, -5.30815502, 5.30815502 ], [ 3.53877005, -3.53877005, 3.53877005 ], [ 7.07753998, -7.07753998, 7.07753998 ], [ 8.84692495, -8.84692495, 8.84692495 ], [ 10.61631004, -10.61631004, 10.61631004 ] ]

[ true, true, true ]

Ag4Pd3

A4B3

[ "Ag", "Pd" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 46, 46, 46, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "bcc_222" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1016423549570202662831766

10164235495702026628317669129234825513664818727439423894189904133594685011277995120424736858272455949080646654255021303462662805066039930960245268335822393

2025-04-16T20:08:41

DS_y5m3hunroa7x_0

1

VASP

null

-26.177321

[ [ 0.156836, -0.156836, 0.156836 ], [ 0.011149, -0.011149, 0.011149 ], [ -0.011149, 0.011149, -0.011149 ], [ -0.156836, 0.156836, -0.156836 ], [ -0.209148, 0.209148, -0.209148 ], [ 0.209148, -0.209148, 0.209148 ] ]

[ [ -5.070639830424847, -0.1403916194107955, 0.1403916194107955 ], [ -0.1403916194107955, -5.070639830424847, -0.1403916194107955 ], [ 0.1403916194107955, -0.1403916194107955, -5.070639830424847 ] ]

true

null

0.362255

0.217738

null

CO_3982645732004259313400544

3982645732004259313400544585947322850464791836410702370278290643769037094644770530187163577318783345589027206300700730987507510626954909046900012895455437

[ [ 0, 2.043, 2.043 ], [ -2.043, 0, 2.043 ], [ 8.172, -8.172, 8.172 ] ]

[ [ 0, 0, 0 ], [ 0, 0, 4.086 ], [ 2.043, -2.043, 4.086 ], [ 4.086, -4.086, 4.086 ], [ 4.086, -4.086, 8.172 ], [ 6.129, -6.129, 8.172 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_703" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4571614444173450165601898

457161444417345016560189859009765621754633191717443312288320628903305487942928240209661317208897134985048773947414836617844063135133328113325639540688623

2025-04-16T18:43:29

DS_y5m3hunroa7x_0

1

VASP

null

-26.319517

[ [ 0.207115, -0.207115, 0.082004 ], [ 0.118549, -0.118549, -0.113678 ], [ -0.118549, 0.118549, 0.113678 ], [ -0.207115, 0.207115, -0.082004 ], [ -0.075001, 0.075001, -0.145553 ], [ 0.075001, -0.075001, 0.145553 ] ]

[ [ -4.994328444032865, -0.035024617564851195, -0.15795182838135685 ], [ -0.035024617564851195, -4.994328444032865, 0.15795182838135685 ], [ -0.15795182838135685, 0.15795182838135685, -4.54067981292115 ] ]

true

null

0.304168

0.228942

null

CO_8120039248071660466588227

8120039248071660466588227768475361273102917573769910896810047292058576784187726114269812311198449770578008572157090348067632383755308175167667431661928556

1155377830670339978330773108449400452126559750057055111549655085014166926151648279554475279892487450752616135589209620775800680296001042103545803229549525

[ [ 2.043, 2.043, 0 ], [ -4.086, 4.086, 0 ], [ 2.043, 0, 6.1290000000000004 ] ]

[ [ 0, 0, 0 ], [ -2.043, 4.086, 2.043 ], [ 0, 4.086, 4.086 ], [ -2.043, 2.043, 0 ], [ 0, 2.043, 2.043 ], [ 2.043, 2.043, 4.086 ] ]

[ true, true, true ]

Ag2Pd4

AgPd2

A2B

[ "Ag", "Pd" ]

[ 0.3333333333333333, 0.6666666666666666 ]

[ 46, 46, 46, 46, 47, 47 ]

6

2

3

[ 1, 1, 1 ]

[ "fcc_706" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1054838383058291170542231

10548383830582911705422313048420857538507952752928247149673320579315492100718843427604301632680215495006120769387121540304621637913117340782145161037893120

2025-04-16T18:16:44

DS_y5m3hunroa7x_0

1

VASP

null

-32.055761

[ [ 0, -0.199648, 0.199648 ], [ 0, 0, 0 ], [ 0, 0.199648, -0.199648 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.17411, 0.17411 ], [ 0, 0.17411, -0.17411 ], [ 0, 0, 0 ] ]

[ [ -1.2636415427810455, 0, 0 ], [ 0, -1.3359915457027969, -0.004570782723539616 ], [ 0, -0.004570782723539616, -1.3359915457027969 ] ]

true

null

0.282345

0.132143

null

CO_1047635668720088840770761

10476356687200888407707610182702371608800824328833496902451620540334886284913376358063495799707224618925573949374444214596389490557546238616604140287197599

764372785495960225700488059274813463470858205334270117822165369966036409897596601483752710311807485063739624382054116907916221349847780024610254358436013

[ [ 4.0495, 0, 0 ], [ 0, 4.0495, 4.0495 ], [ 0, -4.0495, 4.0495 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 0, 0, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 2.02475, 0, 6.07425 ], [ 0, 2.02475, 2.02475 ], [ 0, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_680" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1016707818576482475172510

10167078185764824751725103319316063337168068003370564804735861085535441517922987583042255678600080371961357220051198561231715011858313624166400103013961179

2025-04-16T16:29:57

DS_y5m3hunroa7x_0

1

VASP

null

-40.117247

[ [ 0.031113, -0.065665, 0.309807 ], [ -0.043683, -0.129359, -0.111475 ], [ 0.067571, 0.068732, -0.384616 ], [ -0.044796, 0.047248, 0.281614 ], [ -0.017148, 0.068913, -0.102682 ], [ -0.002991, 0.086624, -0.084476 ], [ -0.073029, 0.014491, 0.248193 ], [ 0.069024, 0.0762, -0.357685 ], [ -0.005422, -0.094682, -0.079952 ], [ 0.01936, -0.072502, 0.281273 ] ]

[ [ -1.694590339687045, -0.12086897758391642, -0.08694869665405773 ], [ -0.12086897758391642, -1.653032400193709, -0.04329768019718585 ], [ -0.08694869665405773, -0.04329768019718585, -1.9523392974492135 ] ]

true

null

0.396509

0.247235

null

CO_1246778569617842103840437

12467785696178421038404374289950747287072421670949288154817994707974477883839130355770095318149314567882174657734239097706005612395025623477019089852656018

5309925498255901990783494967000450666139859152554989869620533223660379338263812164364173032770307669011379219544314207324526684078248900317848423948951746

[ [ 4.0495, 2.02475, 2.02475 ], [ 0, -2.02475, 6.07425 ], [ 4.0495, -4.0495, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 4.0495 ], [ 4.0495, -2.02475, 6.07425 ], [ 6.07425, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ true, true, true ]

Ag5Pd5

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_152" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4575797100159579662173413

4575797100159579662173413810123007853165840184940020146479298484122734307030812434747965847723070544314728347083795132534913820526290339003615143200828526

2025-04-16T18:58:19

DS_y5m3hunroa7x_0

1

VASP

null

-18.207669

[ [ 0, 0, 0.41552 ], [ 0, 0, 0 ], [ 0, 0, -0.41552 ], [ 0, 0, 0 ] ]

[ [ -4.626249386496512, 0, 0 ], [ 0, -4.626249386496512, 0 ], [ 0, 0, -4.061985982699728 ] ]

true

null

0.41552

0.20776

null

CO_1310839832092323791759006

13108398320923237917590066370623954531413040108013708778340522595550696246651553376654374166489850040949512661149426871047716578098812574995090143739381276

186954030110001913542288540463660790063333392638893162266456206412778366827103738369603821227780450197943804028729589153016241178113550045161414406098892

[ [ 2.052125, 2.052125, 0 ], [ 0, 0, 8.2085 ], [ 2.052125, -2.052125, 0 ] ]

[ [ 0, 0, 0 ], [ 2.052125, 0, 2.052125 ], [ 0, 0, 4.10425 ], [ 2.052125, 0, 6.156375 ] ]

[ true, true, true ]

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_95" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4585166570048209255341269

4585166570048209255341269744274131965606058408721692493982205627305551908280404369761311912016831666140074235721889668668117102085912685869929919534095432

2025-04-16T17:08:59

DS_y5m3hunroa7x_0

1

VASP

null

-27.054419

[ [ 0.038795, -0.038795, -0.005791 ], [ -0.038795, 0.038795, 0.005791 ], [ -0.000316, 0.000316, -0.380266 ], [ 0.000316, -0.000316, 0.380266 ], [ -0.10608, 0.10608, -0.208873 ], [ -0.018394, 0.018394, 0.192611 ], [ 0.018394, -0.018394, -0.192611 ], [ 0.10608, -0.10608, 0.208873 ] ]

[ [ -1.3433878008621927, 0.19948024495949465, 0.011942475317118858 ], [ 0.19948024495949465, -1.3433878008621927, -0.011942475317118858 ], [ 0.011942475317118858, -0.011942475317118858, -1.799318851780529 ] ]

true

null

0.380266

0.22174

null

CO_4213862612402681904706460

421386261240268190470646070944216493182251670671499839793632983124151780947674334865472804012978702169232507856589889929592618909887748456684454604927639

7274008373166734112679757796186254383763692445572077284827442023792850913010588712140566061779549282304164159829365471970692603204539032168819100328842471

[ [ 2.052125, 2.052125, 0 ], [ 2.052125, 0, 6.156375000000001 ], [ 4.10425, -6.156375000000001, -2.052125 ] ]

[ [ 0, 0, 0 ], [ 2.052125, -2.052125, 0 ], [ 2.052125, 0, 2.052125 ], [ 4.10425, 0, 4.10425 ], [ 4.10425, -2.052125, 2.052125 ], [ 6.156375, -2.052125, 4.10425 ], [ 4.10425, -4.10425, 0 ], [ 6.156375, -4.10425, 2.052125 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_462" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4569781857907760162378711

4569781857907760162378711219124902326900113735995021386222050982567096391391557416500193894281398484045436482707154672609171064937519949509418732351629387

2025-04-16T21:37:22

DS_y5m3hunroa7x_0

1

VASP

null

-42.616219

[ [ 0.101873, -0.001226, 0.140504 ], [ 0, 0, 0 ], [ -0.101873, 0.001226, -0.140504 ], [ 0.033856, 0.133433, -0.083149 ], [ 0, 0, 0 ], [ -0.033856, -0.133433, 0.083149 ], [ 0.003257, 0.076013, 0.082156 ], [ -0.003205, 0.086287, 0.08253 ], [ 0.003205, -0.086287, -0.08253 ], [ -0.003257, -0.076013, -0.082156 ] ]

[ [ -1.7126916852945377, -0.3619569407068077, 0.3837406829762495 ], [ -0.3619569407068077, -1.7023676513202473, -0.35912693001137663 ], [ 0.3837406829762495, -0.35912693001137663, -1.6457623401301145 ] ]

true

null

0.173554

0.113159

null

CO_4745621362879552342604784

4745621362879552342604784201101899423855940117114007488686497105323731084756438579360102248200362223081701929645658293221709325424366741708069801946302887

1645779915447382428718915883171111462483244160830221587381193374492278000627650400383039417016919236804106757248711211025369167847541224614438808801502200

[ [ -4.0276, -2.0138, 2.0138 ], [ 4.0276, -4.0276, 0 ], [ 2.0138, 0, 6.041399999999999 ] ]

[ [ 0, 0, 0 ], [ -2.0138, -2.0138, 4.0276 ], [ 0, -2.0138, 6.0414 ], [ 2.0138, -2.0138, 4.0276 ], [ 0, -4.0276, 4.0276 ], [ 2.0138, -4.0276, 2.0138 ], [ 0, -2.0138, 2.0138 ], [ 2.0138, -2.0138, 0 ], [ 2.0138, -4.0276, 6.0414 ], [ 4.0276, -4.0276, 4.0276 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_139" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4557357436175415272659501

4557357436175415272659501452223958643818081066636473337473767266248403902987488179215264201320662929967460656417902166092480061292154772031640369678362533

2025-04-17T17:45:49

DS_y5m3hunroa7x_0

1

VASP

null

-26.827991

[ [ 0.098745, -0.098745, 0.173872 ], [ -0.098745, 0.098745, -0.173872 ], [ -0.027364, 0.027364, -0.19174 ], [ 0.17101, -0.17101, -0.193526 ], [ 0.0958, -0.0958, -0.1973 ], [ -0.0958, 0.0958, 0.1973 ], [ -0.17101, 0.17101, 0.193526 ], [ 0.027364, -0.027364, 0.19174 ] ]

[ [ 6.705849283828307, 0.010707902306008665, 0.03920368661604613 ], [ 0.010707902306008665, 6.705849283828307, -0.03920368661604613 ], [ 0.03920368661604613, -0.03920368661604613, 6.7048927663958 ] ]

true

null

0.309744

0.241924

null

CO_1126198438901042731273337

11261984389010427312733379830255692578768625309423510988864152369594019736757132628665723462969390908583535481974582631562534474758013438046262577605604164

10115761440275868103574755048658058522580473584695521560047330748517825542657822015010626963528650131437205013691468918813267630984663370164699186171158815

[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 3.99475 ], [ 3.99475, -3.99475, 3.99475 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 1.997375, -1.997375, 3.99475 ], [ 0, 1.997375, 1.997375 ], [ 0, 0, 3.99475 ], [ 1.997375, 0, 5.992125 ], [ -1.997375, 1.997375, 3.99475 ], [ 0, 1.997375, 5.992125 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_556" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4565178472485801714933958

4565178472485801714933958578551539440267128676945200229136633684310861501319662561357108015263745321268802573508414887411772439765808581075135400362793334

2025-04-16T16:09:58

DS_y5m3hunroa7x_0

1

VASP

null

-34.454328

[ [ 0.116528, -0.116528, 0 ], [ -0.09413, 0.09413, 0.162459 ], [ -0.200824, 0.200824, 0 ], [ 0.271407, -0.271407, 0 ], [ -0.09413, 0.09413, -0.162459 ], [ 0.085541, -0.085541, -0.139907 ], [ -0.169934, 0.169934, 0 ], [ 0.085541, -0.085541, 0.139907 ] ]

[ [ -1.3832475954971868, -0.18393337462209747, 0 ], [ -0.18393337462209747, -1.3832475954971868, 0 ], [ 0, 0, -0.7348018550834521 ] ]

true

null

0.383827

0.232866

null

CO_1310489948876562893655963

13104899488765628936559635399883901059490597125023970028220041227083833988137430599882713616835921399810318623589203880101412889917019479073849032948578985

10996174165460844783883965309815525025482716783569194945172865491018566838168700069354230737083542436261145677116787887755748025631580881030010292122987192

[ [ 2.0110625, 2.0110625, 0 ], [ -4.022125, 4.022125, 4.022125 ], [ 4.022125, -4.022125, 4.022125 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, 2.0110625 ], [ 2.0110625, -2.0110625, 4.022125 ], [ 0, 0, 4.022125 ], [ 2.0110625, 0, 6.0331875 ], [ 0, 2.0110625, 2.0110625 ], [ -2.0110625, 2.0110625, 4.022125 ], [ 0, 2.0110625, 6.0331875 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_511" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4565231356785717678256277

4565231356785717678256277052035715678069539010824813510765918238944249692688429990444675304765812240289463073428873291383269632376210990702007827641870659

2025-04-16T18:16:02

DS_y5m3hunroa7x_0

1

VASP

null

-29.291889

[ [ 0.064207, -0.064207, 0.226404 ], [ 0.102743, -0.102743, -0.408182 ], [ -0.102743, 0.102743, 0.408182 ], [ -0.064207, 0.064207, -0.226404 ], [ 0, 0, 0 ], [ -0.015959, 0.015959, -0.163899 ], [ 0.015959, -0.015959, 0.163899 ] ]

[ [ -1.3065613551323032, -0.11982681259725972, -0.00865789479653756 ], [ -0.11982681259725972, -1.3065613551323032, 0.00865789479653756 ], [ -0.00865789479653756, 0.00865789479653756, -0.8035345128710675 ] ]

true

null

0.433272

0.240758

null

CO_5485169584394499651337489

5485169584394499651337489069841816351789156105604879326975115423751667986569581239028381774590765496140680135387581979066646946008552242752970740244435878

5219573775287176360012955406147913205582977185839453412976830030879816271772104026740188623614059531161200896467598830266225978292145529344356631753464382

[ [ 2.01692857143, 2.01692857143, 0 ], [ 2.01692857143, 0, 6.050785714289999 ], [ 4.03385714286, -4.03385714286, -4.03385714286 ] ]

[ [ 0, 0, 0 ], [ 2.01692857, 2e-8, 2.01692859 ], [ 4.03385716, 0, 2e-8 ], [ 4.03385712, -2.01692857, 2.01692855 ], [ 4.03385716, -2e-8, 4.03385714 ], [ 4.03385712, -2.01692855, -2.01692857 ], [ 6.05078571, -2.01692859, -2e-8 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_173" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4568315559354838512570921

4568315559354838512570921032631573570571512197299770579948990191641021868933655949672820417681356940977122822414139696599528145858611813841162540117947419

2025-04-16T20:26:41

DS_y5m3hunroa7x_0

1

VASP

null

-23.736855

[ [ 0, 0, 0 ], [ -0.207821, 0.207821, -0.207821 ], [ -0.028946, 0.028946, -0.028946 ], [ 0.000502, -0.000502, 0.000502 ], [ 0, 0, 0 ], [ -0.000502, 0.000502, -0.000502 ], [ 0.028946, -0.028946, 0.028946 ], [ 0.207821, -0.207821, 0.207821 ] ]

[ [ 11.29796305625205, 0.07657184037777859, -0.07657184037777859 ], [ 0.07657184037777859, 11.29796305625205, 0.07657184037777859 ], [ -0.07657184037777859, 0.07657184037777859, 11.29796305625205 ] ]

true

null

0.359957

0.10274

null

CO_3799326140683316215489263

3799326140683316215489263128242544464167060216040526936459162502668011405337306902938532981233601442710176552746450876148480819927818275366393753500710904

3122344594026014061681404717269307091648996359821053438433581539489697712842904798704400611982789410407700104535267282725546966497296022310437562841981607

[ [ 1.9836875, 1.9836875, 0 ], [ 0, 1.9836875, 1.9836875 ], [ 9.9184375, -11.902125, 9.9184375 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 3.967375, 0, 3.967375 ], [ 3.967375, -3.967375, 3.967375 ], [ 5.9510625, -3.967375, 5.9510625 ], [ 7.93475, -3.967375, 7.93475 ], [ 7.93475, -7.93475, 7.93475 ], [ 9.9184375, -7.93475, 9.9184375 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_468" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1055900516828372555163229

10559005168283725551632299218751486443239292197155378302488631887909066050870332428515009877197215896603529503770411764040235037768200005637814383332275092

2025-04-16T17:20:39

DS_y5m3hunroa7x_0

1

VASP

null

-42.439113

[ [ 0.230648, -0.363759, 0 ], [ 0.090198, -0.264727, 0 ], [ -0.010502, -0.020414, 0 ], [ -0.020055, 0.207244, 0 ], [ -0.237385, 0.205732, 0 ], [ -0.06414, 0.266171, 0 ], [ -0.067133, 0.234917, 0 ], [ -0.092653, 0.093632, 0 ], [ 0.084522, -0.099315, 0 ], [ 0.0865, -0.259481, 0 ] ]

[ [ -1.6475117271450135, 0.09924101266863336, 0 ], [ 0.09924101266863336, -1.2476014477565769, 0 ], [ 0, 0, -1.945466181731556 ] ]

true

null

0.430719

0.230946

null

CO_8786585179424721888187799

8786585179424721888187799239478940616907762638998413164817778349917871794474454025907461852503015751776768982244797232165953255601863411943669529956605215

7398965363410850145196415412068117494514667844078420468500701288592696474443727194812601930049911230786966930944131169797443566939466520355779958567931955

[ [ 0, 0, 4.0276 ], [ 4.0276, -8.0552, 0 ], [ 4.0276, 2.0138, -2.0138 ] ]

[ [ 0, 0, 0 ], [ 2.0138, 0, 2.0138 ], [ 4.0276, 0, 0 ], [ 2.0138, -2.0138, 0 ], [ 4.0276, -2.0138, 2.0138 ], [ 4.0276, -4.0276, 0 ], [ 2.0138, -4.0276, 2.0138 ], [ 6.0414, -4.0276, 2.0138 ], [ 4.0276, -6.0414, 2.0138 ], [ 6.0414, -6.0414, 0 ] ]

[ true, true, true ]

Ag4Pd6

Ag2Pd3

A3B2

[ "Ag", "Pd" ]

[ 0.4, 0.6 ]

[ 46, 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_80" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4588615537843029348651172

4588615537843029348651172294479853366114058841339307925505579036905621254019755428262779657141501952966109914862312908831565604296148245351692606450456922

2025-04-16T17:16:57

DS_y5m3hunroa7x_0

1

VASP

null

-24.067979

[ [ 0, -0.193361, -0.001784 ], [ 0, 0, 0 ], [ 0, 0.193361, 0.001784 ], [ 0, 0.371734, 0.066397 ], [ 0, 0.167966, 0.167282 ], [ 0, -0.167966, -0.167282 ], [ 0, -0.371734, -0.066397 ] ]

[ [ -14.585317425006535, 0, 0 ], [ 0, -14.883689773131524, -0.18475274500732355 ], [ 0, -0.18475274500732355, -14.666170166566463 ] ]

true

null

0.377617

0.230869

null

CO_8309642049095995320805687

8309642049095995320805687418765613129328190733682000304942219910508078618933310046336930682651041403497133312894973705787516232909803790782105660091915555

[ [ 3.53877, 0, 0 ], [ 1.769385, -1.769385, 5.308155 ], [ 12.385695, -12.385695, 12.385695 ] ]

[ [ 0, 0, 0 ], [ 1.76938496, -1.76938496, 1.76938496 ], [ 3.53877005, -3.53877005, 3.53877005 ], [ 5.30815502, -5.30815502, 5.30815502 ], [ 7.07753998, -7.07753998, 7.07753998 ], [ 8.84692495, -8.84692495, 8.84692495 ], [ 10.61631004, -10.61631004, 10.61631004 ] ]

[ true, true, true ]

Ag4Pd3

A4B3

[ "Ag", "Pd" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 46, 46, 46, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "bcc_169" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4596268679704744385056832

459626867970474438505683283509276014461411725427253064805350172101783373043436156382420635841918010132858499142156657656265328329822033617857813330039258

2025-04-16T18:14:35

DS_y5m3hunroa7x_0

1

VASP

null

-32.085708

[ [ 0.148143, -0.148143, 0.215272 ], [ 0.053687, -0.053687, -0.390355 ], [ -0.053687, 0.053687, 0.390355 ], [ -0.148143, 0.148143, -0.215272 ], [ 0, 0, 0 ], [ -0.106613, 0.106613, -0.005737 ], [ 0, 0, 0 ], [ 0.106613, -0.106613, 0.005737 ] ]

[ [ -1.3340526518343956, 0.1453946587129853, -0.00854970130768726 ], [ 0.1453946587129853, -1.3340526518343956, 0.00854970130768726 ], [ -0.00854970130768726, 0.00854970130768726, -1.4669435588966966 ] ]

true

null

0.39767

0.212236

null

CO_6326342141335127146499304

6326342141335127146499304868631321911414797431105726418651384162075818164910905304123801176438114400972879124290555952783945027436141459586651313936324847

4854841666109223088634560585878079243805328044815303598483592081774133248870630891182602046189702694422933077162526168651044173987725412482310900558544419

[ [ 2.02475, 2.02475, 0 ], [ 2.02475, 0, 6.07425 ], [ 4.0495, -6.07425, -2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 6.07425, -2.02475, 4.0495 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_381" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1017650458591050076201605

10176504585910500762016053292573358780923812707036397195048208959999158489848603865590593896092026606467445272348520533020946038883181433242904115700541251

2025-04-17T18:16:17

DS_y5m3hunroa7x_0

1

VASP

null

-26.726308

[ [ 0.04842, -0.04842, 0.165833 ], [ -0.04842, 0.04842, -0.165833 ], [ 0.089179, -0.089179, -0.415142 ], [ 0.107825, -0.107825, -0.253017 ], [ 0.00102, -0.00102, -0.010438 ], [ -0.00102, 0.00102, 0.010438 ], [ -0.107825, 0.107825, 0.253017 ], [ -0.089179, 0.089179, 0.415142 ] ]

[ [ 6.89161420017155, 0.12243343558939974, 0.06923769737952555 ], [ 0.12243343558939974, 6.89161420017155, -0.06923769737952555 ], [ 0.06923769737952555, -0.06923769737952555, 6.420390900407596 ] ]

true

null

0.433876

0.229811

null

CO_1303907997695501475221061

13039079976955014752210615567015140628201001741286955034862030071517460206347735024829132107479355984156267810495444151327460584446087393882011534557719540

6037599428180738388198245347150225441215641890237202781966412652121872439925011833883693839291292135385637322213342434411933699749269473160933660366758205

[ [ 1.997375, 1.997375, 0 ], [ -3.99475, 3.99475, 7.9895 ], [ 3.99475, -1.997375, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, 1.997375 ], [ 0, 1.997375, 1.997375 ], [ 1.997375, 1.997375, 3.99475 ], [ -1.997375, 1.997375, 3.99475 ], [ 0, 1.997375, 5.992125 ], [ -1.997375, 3.99475, 5.992125 ], [ 0, 3.99475, 7.9895 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_428" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4603267983888400555834541

4603267983888400555834541120099011181379230062698870790342810695989197748478892538148928471677060964614221557736087487941238740175316191694152050721066153

2025-04-16T20:22:40

DS_y5m3hunroa7x_0

1

VASP

null

-24.085311

[ [ -0.000424, -0.000134, 0.000249 ], [ -0.001253, 0.00148, -0.00041 ], [ 0.002709, -0.002325, -0.00014 ], [ -0.001511, 0.002129, 0.00004 ], [ 0.001801, -0.001712, 0.00014 ], [ -0.001322, 0.000562, 0.000121 ] ]

[ [ -0.005863181019177626, -0.008113228320685754, 0.002094829146572445 ], [ -0.008113228320685754, -0.0018576902987540414, 0.002932514427177716 ], [ 0.002094829146572445, 0.002932514427177716, -0.01600471642003482 ] ]

true

null

0.003573

0.002101

null

CO_6070365638527053478222477

6070365638527053478222477036396684985018642264398548079378900824340466239791510653680884664124881270449790459619488940963776612049548138431487338604005770

2988035140835494175289239394643239386622910405141589672386475768658109334105035942721176687428987424210965383729901328589173434601039565583628433108555088

[ [ 2.0153252963541703, 2.0142636395834033, -0.0009239772572828 ], [ -6.05326461541611, 6.050087312265938, 0.0004165903117596 ], [ -0.0010572565338768, -0.0007791380590758, 4.046839973667448 ] ]

[ [ -0.02133653, 0.02105391, 0.00009385 ], [ 0.00854146, 2.00502768, 2.02289302 ], [ -2.00807964, 4.02044569, 2.02314117 ], [ -2.00421848, 2.00329464, 0.00007286 ], [ -4.02612483, 4.02409082, 0.00030054 ], [ -4.06054146, 6.07153231, 2.02341404 ] ]

[ true, true, true ]

Ag3Pd3

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 47, 47, 47, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "unrelaxed_23" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4612767632242356025025140

4612767632242356025025140754080933719393730405567807456927949092652490445958332298353878485503359518759858979758812075998516199065122878786874205214047884

2025-04-16T21:37:17

DS_y5m3hunroa7x_0

1

VASP

null

-21.613377

[ [ 0.000034, -0.000062, -0.000023 ], [ 0.000014, 0.000086, 0.000023 ], [ -0.000017, 0.000068, 0.000017 ], [ 0.000116, 0.000074, 0.000016 ], [ -0.000132, -0.000063, -0.000042 ], [ -0.000016, -0.000104, 0.00001 ] ]

[ [ 0.00017045209616546014, 0.0006478437603336677, -0.0008101191876793825 ], [ 0.0006478437603336677, 0.0009088681880409222, 0.00015724363114894848 ], [ -0.0008101191876793825, 0.00015724363114894848, 0.0010239705260419525 ] ]

true

null

0.000152

0.000105

null

CO_4108185933593257767389784

4108185933593257767389784579511366861417722483276317743747735900706826378969518303467167045781216356941681950028026322459654275933675502262141920168179838

2755898078214821282925765509903353375494531852785383084216326841355639340021719578554903964391816533218994419958623178791849755766168852105241135701997517

[ [ 0.0001141174767644, -2.0487808899381235, 2.0486548316055293 ], [ 2.008539752360601, 4.049479959925205, 6.097927199469135 ], [ -4.041952159459462, 2.034676927443115, 2.0343907659079625 ] ]

[ [ -0.01013873, 2.01293352, 6.10957521 ], [ -2.018945, -0.0078036, 2.04083681 ], [ -2.0081083, 2.02691492, 4.0755267 ], [ -2.00902865, 4.06177566, 6.10948831 ], [ 1.98840725, 4.04164293, 6.09015352 ], [ -0.02116241, -0.02228344, 4.07581505 ] ]

[ true, true, true ]

Ag4Pd2

Ag2Pd

A2B

[ "Ag", "Pd" ]

[ 0.6666666666666666, 0.3333333333333333 ]

[ 47, 47, 47, 47, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_62" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1017952657371445210569166

10179526573714452105691664056089233314379112084259845867145295545268685291943163741282565432650205488552545423012482552332651260082685487536534225214834980

2025-04-16T19:57:50

DS_y5m3hunroa7x_0

1

VASP

null

-19.044405

[ [ 0.000002, -0.000048, -0.000015 ], [ -0.000387, -0.000191, -0.000004 ], [ -0.000313, 0.000023, -0.000046 ], [ 0.000045, -0.000051, -0.000005 ], [ 0.00024, -0.000004, 0.000017 ], [ 0.000413, 0.000272, 0.000054 ] ]

[ [ -0.0007670559863527733, 0.0004200390826700105, -0.001479183784971776 ], [ 0.0004200390826700105, -0.00230956874071172, 0.0001337662924810649 ], [ -0.001479183784971776, 0.0001337662924810649, -0.0009408875451808237 ] ]

true

null

0.000497

0.000268

null

CO_1123432482231582675503855

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[ [ -0.00176872, 2.03544112, 2.05516229 ], [ 0.00413562, 4.06552926, -0.00017212 ], [ -2.04266974, 2.04097052, -0.00138428 ], [ -2.06714129, 4.07420611, 2.05352971 ], [ -2.09450144, 6.10765368, -0.00211042 ], [ 2.0469896, 4.07336329, 2.05630646 ] ]

[ true, true, true ]

Ag5Pd

A5B

[ "Ag", "Pd" ]

[ 0.8333333333333334, 0.16666666666666666 ]

[ 47, 47, 47, 47, 47, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_21" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1057772674663234271729412

10577726746632342717294126639395795770695740359577366785064333103243611703006896803495310077747843165657795100217981250270524952917384086062798446304530806

2025-04-16T17:47:31

DS_y5m3hunroa7x_0

1

VASP

null

-32.042681

[ [ -0.096032, 0.096032, 0.361421 ], [ 0.007524, -0.007524, -0.035246 ], [ 0.006815, -0.006815, -0.189998 ], [ 0.094884, -0.094884, -0.147086 ], [ 0.081796, -0.081796, -0.180452 ], [ -0.004091, 0.004091, -0.21066 ], [ -0.001718, 0.001718, 0.007298 ], [ -0.089177, 0.089177, 0.394723 ] ]

[ [ -1.5325476369355757, 0.06332614714945328, -0.040763191953221 ], [ 0.06332614714945328, -1.5325476369355757, 0.04076402089459269 ], [ -0.040763191953221, 0.04076402089459269, -1.4643920773546133 ] ]

true

null

0.414381

0.207426

null

CO_1244188604665265748713482

12441886046652657487134820044481575380645140382812672662399404290709333313769318242811519270473626692621557934801411024164851093141879159668004414004264839

8408777343073593471308777213844297727970862379040365682599966197832936215903196051955426790034046124464649095450851570275369841179545947263036388853408564

[ [ 2.02475, 2.02475, 0 ], [ -4.0495, 4.0495, 8.099 ], [ 4.0495, -2.02475, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 0, 2.02475, 2.02475 ], [ -2.02475, 2.02475, 4.0495 ], [ 2.02475, 2.02475, 4.0495 ], [ 0, 2.02475, 6.07425 ], [ -2.02475, 4.0495, 6.07425 ], [ 0, 4.0495, 8.099 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_348" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4607834585847097206864540

4607834585847097206864540441531915355011072703123195853158968301300464921112269101103019038855449440558285108494936018865414231290247134889281761975976783

2025-04-16T16:56:11

DS_y5m3hunroa7x_0

1

VASP

null

-32.010593

[ [ 0, 0, 0.380498 ], [ 0, 0, -0.380498 ], [ 0, 0, 0.059889 ], [ 0, 0, -0.059889 ], [ 0, 0, -0.022704 ], [ 0, 0, -0.393932 ], [ 0, 0, 0.393932 ], [ 0, 0, 0.022704 ] ]

[ [ -1.5531294222534497, 0, 0 ], [ 0, -1.5531294222534497, 0 ], [ 0, 0, -1.2095929074636287 ] ]

true

null

0.393932

0.214256

null

CO_2130723031203819787691340

2130723031203819787691340960163600203033595850885347020803989983776547792571368021805955180172392284940340616692029025338661634693158659325539035151370527

11102960327898573185665115720292632155300973218482583979036731244098985010325794228431325755506617256347962107009156427259439236517600091681096359687605196

[ [ 2.02475, 2.02475, 0 ], [ 0, 0, 16.198 ], [ 2.02475, -2.02475, 0 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, 0, 6.07425 ], [ 0, 0, 12.1485 ], [ 0, 0, 4.0495 ], [ 0, 0, 8.099 ], [ 2.02475, 0, 10.12375 ], [ 2.02475, 0, 14.17325 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_402" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1057980022398377838107530

10579800223983778381075304340393891640379179218917653623656565982127619082551495190439368375526396626913839729963286889683540891070317838123099264310894965

2025-04-16T21:22:14

DS_y5m3hunroa7x_0

1

VASP

null

-31.518151

[ [ 0.044398, -0.157518, -0.044398 ], [ 0.037047, -0.094894, -0.037047 ], [ -0.048626, 0.107073, 0.048626 ], [ -0.018708, 0.109197, 0.018708 ], [ -0.026155, 0.047387, 0.026155 ], [ -0.083081, 0.135262, 0.083081 ], [ -0.062192, 0.171172, 0.062192 ], [ 0.009059, -0.005711, -0.009059 ], [ 0.148259, -0.311967, -0.148259 ] ]

[ [ -22.19160821226582, 0.032272904406998225, -0.0015860072045076473 ], [ 0.032272904406998225, -22.466793177073587, -0.032272904406998225 ], [ -0.0015860072045076473, -0.032272904406998225, -22.19160821226582 ] ]

true

null

0.375879

0.148801

null

CO_4525534685744798005148447

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[ [ 1.8127235, 1.8127235, -1.8127235 ], [ 1.8127235, -1.8127235, 5.4381705 ], [ 16.3145115, -16.3145115, 16.3145115 ] ]

[ [ 0, 0, 0 ], [ 1.81272348, -1.81272348, 1.81272348 ], [ 3.62544696, -3.62544696, 3.62544696 ], [ 5.43817045, -5.43817045, 5.43817045 ], [ 9.06361757, -9.06361757, 9.06361757 ], [ 7.25089393, -7.25089393, 7.25089393 ], [ 10.87634105, -10.87634105, 10.87634105 ], [ 12.68906454, -12.68906454, 12.68906454 ], [ 14.50178802, -14.50178802, 14.50178802 ] ]

[ true, true, true ]

Ag4Pd5

A5B4

[ "Ag", "Pd" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "bcc_697" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1018116625992239651764500

10181166259922396517645000248899202559924031641067100396821462681888904427958688459967322129730531166454266803033040051927492588069168500718596769167471965

2025-04-16T16:54:28

DS_y5m3hunroa7x_0

1

VASP

null

-32.067618

[ [ 0.066108, -0.286423, 0 ], [ 0.076506, -0.079359, 0 ], [ -0.091822, 0.150652, 0 ], [ -0.051445, 0.241893, 0 ], [ -0.05292, 0.26401, 0 ], [ -0.094065, 0.090659, 0 ], [ 0.078773, -0.093963, 0 ], [ 0.068867, -0.287468, 0 ] ]

[ [ -1.37385012708959, -0.024631992859989064, 0 ], [ -0.024631992859989064, -1.464639101883379, 0 ], [ 0, 0, -1.232563701814737 ] ]

true

null

0.295602

0.205755

null

CO_3696554830184059577131361

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[ [ 0, 0, -4.0495 ], [ 4.0495, 2.02475, 2.02475 ], [ 4.0495, -6.07425, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, -2.02475 ], [ 4.0495, 0, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 6.07425, -2.02475, 0 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -4.0495, 2.02475 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_351" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4643445107467374918158192

4643445107467374918158192979575546549007399061992242557230603123766151897354286495184923394646505179660828415095161033692405144377060328124141145823696366

2025-04-16T18:47:00

DS_y5m3hunroa7x_0

1

VASP

null

-40.072574

[ [ 0.149721, -0.149721, 0.226392 ], [ 0.046927, -0.046927, -0.400545 ], [ 0.006928, -0.006928, 0.419708 ], [ -0.042881, 0.042881, -0.408373 ], [ -0.165107, 0.165107, 0.186856 ], [ 0.005535, -0.005535, -0.002106 ], [ -0.106277, 0.106277, 0.158293 ], [ -0.104139, 0.104139, -0.193801 ], [ 0.090913, -0.090913, 0.0091 ], [ 0.11838, -0.11838, 0.004478 ] ]

[ [ -1.8024687697997481, 0.06020186711952562, 0.021893377803243665 ], [ 0.06020186711952562, -1.8024687697997481, -0.021893377803243665 ], [ 0.021893377803243665, -0.021893377803243665, -1.7755924181758882 ] ]

true

null

0.419822

0.261388

null

CO_1157972158918893467248803

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[ [ 2.02475, 2.02475, 0 ], [ 0, -2.02475, 6.07425 ], [ 6.07425, -6.07425, -4.0495 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 4.0495, -4.0495, 0 ], [ 2.02475, -2.02475, 4.0495 ], [ 4.0495, -2.02475, -2.02475 ], [ 6.07425, -4.0495, 2.02475 ], [ 6.07425, -4.0495, -2.02475 ], [ 6.07425, -6.07425, 0 ] ]

[ true, true, true ]

Ag5Pd5

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_175" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4645930934813578826124790

4645930934813578826124790107075312995529470003230364327858876294331774133716626294055520109112017936287932165364837353717234758521337486790944965175791886

2025-04-16T16:55:31

DS_y5m3hunroa7x_0

1

VASP

null

-36.853049

[ [ 0.29213, -0.168462, 0 ], [ 0.021621, -0.18425, 0 ], [ 0, 0, 0 ], [ -0.021621, 0.18425, 0 ], [ -0.29213, 0.168462, 0 ], [ 0, 0, 0 ], [ 0.011568, 0.134805, 0 ], [ -0.011568, -0.134805, 0 ] ]

[ [ -0.6760405791430517, 0.035412630835292176, 0 ], [ 0.035412630835292176, -0.8673369037004037, 0 ], [ 0, 0, -1.3031324529691526 ] ]

true

null

0.337223

0.164509

null

CO_2884128523698721015442499

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[ [ 0, 0, -3.99475 ], [ 3.99475, 1.997375, 1.997375 ], [ 3.99475, -5.992125, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, -1.997375 ], [ 3.99475, 0, 0 ], [ 1.997375, -1.997375, 0 ], [ 3.99475, -1.997375, 1.997375 ], [ 3.99475, -3.99475, 0 ], [ 5.992125, -1.997375, 0 ], [ 5.992125, -3.99475, 1.997375 ] ]

[ true, true, true ]

Ag2Pd6

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 46, 46, 46, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_288" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4649932544723287686793916

464993254472328768679391662662330659380907827661276126129592483724280323998831308652882437018927308334100822485805573686571992657786407370523378717952337

2025-04-16T17:11:08

DS_y5m3hunroa7x_0

1

VASP

null

-29.549912

[ [ 0.096115, -0.096115, 0.14735 ], [ 0, 0, -0.308378 ], [ -0.096115, 0.096115, 0.14735 ], [ -0.101966, 0.101966, -0.215472 ], [ 0, 0, 0.406541 ], [ 0.101966, -0.101966, -0.215472 ], [ 0, 0, 0.410597 ], [ 0, 0, -0.372515 ] ]

[ [ -1.5754363896978447, 0.02997750653466481, 0 ], [ 0.02997750653466481, -1.5754363896978447, 0 ], [ 0, 0, -1.7431530951346472 ] ]

true

null

0.410597

0.30219

null

CO_5913310524184808463497568

5913310524184808463497568396254550219090680839021673956755029196307991966714570550619624335470994420965966384976837197440321659372470226589549626189210137

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[ [ 2.0384375, 2.0384375, 0 ], [ 0, 0, 8.15375 ], [ 4.076875, -4.076875, 0 ] ]

[ [ 0, 0, 0 ], [ 2.0384375, 0, 2.0384375 ], [ 2.0384375, -2.0384375, 0 ], [ 2.0384375, -2.0384375, 4.076875 ], [ 4.076875, -2.0384375, 6.1153125 ], [ 0, 0, 4.076875 ], [ 2.0384375, 0, 6.1153125 ], [ 4.076875, -2.0384375, 2.0384375 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_640" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4650792329732289086925380

4650792329732289086925380331784886017924807600263621295915811004210972335704764156146828708474670522421604373270137383873724319366425270584216583980399955

2025-04-16T16:07:46

DS_y5m3hunroa7x_0

1

VASP

null

-37.332736

[ [ 0.119513, -0.119513, 0.025698 ], [ 0, 0, 0 ], [ -0.119513, 0.119513, -0.025698 ], [ -0.01915, 0.01915, 0.185601 ], [ 0.01915, -0.01915, -0.185601 ], [ 0.007789, -0.007789, -0.172291 ], [ -0.073195, 0.073195, -0.171228 ], [ 0.073195, -0.073195, 0.171228 ], [ -0.007789, 0.007789, 0.172291 ] ]

[ [ -1.4661762214601948, -0.054752966496818864, -0.04079509573976839 ], [ -0.054752966496818864, -1.4661762214601948, 0.04079509573976839 ], [ -0.04079509573976839, 0.04079509573976839, -1.355177739881995 ] ]

true

null

0.200085

0.162501

null

CO_1222640997521588116301777

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8733623709494939577900342296942470666715545991555948004642523342350239880507855728458677579660882909456053605866030483054943000471865007632818357404307461

[ [ 2.018666666665, 2.018666666665, 0 ], [ 4.03733333333, -2.018666666665, 10.093333333325 ], [ 4.03733333333, -2.018666666665, -2.018666666665 ] ]

[ [ 0, 0, 0 ], [ 2.01866665, 0, 2.01866665 ], [ 4.03733331, 2e-8, 4.03733329 ], [ 6.05599998, -2.01866667, 8.07466669 ], [ 6.05600002, -2.01866669, 4.03733337 ], [ 4.03733333, -2.01866667, 6.05600004 ], [ 4.03733335, 0, -2e-8 ], [ 4.03733333, -2.01866667, 2.01866663 ], [ 8.07466669, -2.01866667, 6.05600002 ] ]

[ true, true, true ]

Ag4Pd5

A5B4

[ "Ag", "Pd" ]

[ 0.4444444444444444, 0.5555555555555556 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_732" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4650021863319752788011179

4650021863319752788011179673806891044064678158310494166808741984690220429763244502392932119882152285130652934718198926461622077638570217002631362472997121

2025-04-16T21:38:17

DS_y5m3hunroa7x_0

1

VASP

null

-42.08639

[ [ 0.044838, 0.034359, 0.240148 ], [ -0.034359, -0.240148, -0.044838 ], [ 0, 0, 0 ], [ 0.034359, 0.240148, 0.044838 ], [ -0.044838, -0.034359, -0.240148 ], [ 0.240148, 0.044838, 0.034359 ], [ -0.240148, -0.044838, -0.034359 ], [ 0.005347, 0.005347, 0.005347 ], [ -0.005347, -0.005347, -0.005347 ] ]

[ [ -1.073788178628395, 0.387118722691862, 0.387118722691862 ], [ 0.387118722691862, -1.073788178628395, 0.387118722691862 ], [ 0.387118722691862, 0.387118722691862, -1.073788178628395 ] ]

true

null

0.246702

0.166526

null

CO_1136430971725875759644850

11364309717258757596448501180225550526424066605588505223902268630928625298325256338481421481538037301537849127906708393039639209258762127993850736937547082

9877967908479486929615652890289388002248911957170750213343530125417976375340816155222195903516844930484405588139025578619102886890782197902149238223473991

[ [ 1.994333333335, 1.994333333335, -3.98866666667 ], [ 3.98866666667, 5.983000000005, 1.994333333335 ], [ 1.994333333335, -3.98866666667, 1.994333333335 ] ]

[ [ 0, 0, 0 ], [ 3.98866665, 1.99433333, -1.99433335 ], [ 5.98300002, 1.99433335, 0 ], [ 1.99433333, 2e-8, -1.99433335 ], [ 3.98866667, -2e-8, -2e-8 ], [ 1.99433333, -1.99433335, 2e-8 ], [ 1.99433331, 1.99433331, 0 ], [ 3.98866667, 3.98866669, 2e-8 ], [ 3.98866669, 1.99433333, 1.99433335 ] ]

[ true, true, true ]

Ag2Pd7

A7B2

[ "Ag", "Pd" ]

[ 0.2222222222222222, 0.7777777777777778 ]

[ 46, 46, 46, 46, 46, 46, 46, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_20" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1018672301171295883021364

10186723011712958830213649047040041150517360887951811868916106293360049296950255271788070625475888959583018326023628246310319264636834201870814664451508985

2025-04-17T18:37:27

DS_y5m3hunroa7x_0

1

VASP

null

-32.158302

[ [ 0, -0.12421, 0.12421 ], [ 0, -0.137753, 0.137753 ], [ 0, 0.137753, -0.137753 ], [ 0, 0.12421, -0.12421 ], [ 0, 0.098597, -0.098597 ], [ 0, 0.104104, -0.104104 ], [ 0, -0.104104, 0.104104 ], [ 0, -0.098597, 0.098597 ] ]

[ [ -1.4247471273118122, -0.021063400254831634, -0.021063400254831634 ], [ -0.021063400254831634, -1.3385993952581567, 0.06770876018161757 ], [ -0.021063400254831634, 0.06770876018161757, -1.3385993952581567 ] ]

true

null

0.194812

0.164284

null

CO_9475268564826578249774490

9475268564826578249774490715567966107151144886053989056496456272994854651134746261517827169956129679968151013576317468346064422767832275956457603525258424

6328044470943450868658229774386965314245905046117469092905341166190336900783655010462880506625643863474246474196354851778694816308749189453604240737479912

[ [ 4.0495, -2.02475, -2.02475 ], [ 4.0495, 2.02475, 2.02475 ], [ 0, -2.02475, 6.07425 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 4.0495, 0, 4.0495 ], [ 2.02475, -2.02475, 4.0495 ], [ 4.0495, 0, 0 ], [ 6.07425, 0, 2.02475 ], [ 4.0495, -2.02475, 2.02475 ], [ 6.07425, -2.02475, 4.0495 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_507" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1018758220676601083657218

10187582206766010836572184519939240131637783045703891618398273682963162108200897811206451428996310194052755436240318645522786684100094781569448394263412053

2025-04-16T18:22:53

DS_y5m3hunroa7x_0

1

VASP

null

-42.041118

[ [ 0.200891, -0.200891, 0.200891 ], [ 0.010219, -0.010219, 0.010219 ], [ -0.010219, 0.010219, -0.010219 ], [ -0.200891, 0.200891, -0.200891 ], [ 0.177021, -0.177021, 0.177021 ], [ 0, 0, 0 ], [ -0.177021, 0.177021, -0.177021 ], [ 0.002081, -0.002081, 0.002081 ], [ -0.002081, 0.002081, -0.002081 ] ]

[ [ -1.176574495989345, -0.5453262389142435, 0.5453262389142435 ], [ -0.5453262389142435, -1.176574495989345, -0.5453262389142435 ], [ 0.5453262389142435, -0.5453262389142435, -1.176574495989345 ] ]

true

null

0.347953

0.150193

null

CO_1255222976853741321811445

12552229768537413218114451442776941597146853021108524541120454027573301737980502274439129554384002325742202026972222540715005982876410135306763548231785151

2012766019177485566777729349681506422404361247537089507186278750643325197883279956285098215795351915565335369807899875586257327913496289048355501384529043

[ [ 0, 1.994333333335, 1.994333333335 ], [ -1.994333333335, 0, 1.994333333335 ], [ 11.96600000001, -11.96600000001, 11.96600000001 ] ]

[ [ 0, 0, 0 ], [ -2e-8, 2e-8, 3.98866667 ], [ 1.99433331, -1.99433331, 3.98866663 ], [ 3.98866663, -3.98866663, 3.98866663 ], [ 5.98300006, -5.98300006, 7.97733337 ], [ 7.97733337, -7.97733337, 7.97733337 ], [ 7.97733335, -7.97733335, 11.96600004 ], [ 3.98866661, -3.98866661, 7.97733329 ], [ 9.97166669, -9.97166669, 11.966 ] ]

[ true, true, true ]

Ag2Pd7

A7B2

[ "Ag", "Pd" ]

[ 0.2222222222222222, 0.7777777777777778 ]

[ 46, 46, 46, 46, 46, 46, 46, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "fcc_707" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1058799836939522827692845

1058799836939522827692845346407257998175795762375089924239886296310636924138547609333405232403416797046048381782868244293583885564134030792042495307845068

2025-04-16T21:27:46

DS_y5m3hunroa7x_0

1

VASP

null

-40.029181

[ [ 0.129518, -0.129518, 0.121192 ], [ 0.002786, -0.002786, -0.201663 ], [ -0.066514, 0.066514, 0.043096 ], [ -0.008909, 0.008909, 0.1979 ], [ -0.077294, 0.077294, -0.162622 ], [ -0.080619, 0.080619, 0.002411 ], [ 0.005228, -0.005228, -0.193195 ], [ 0.163519, -0.163519, 0.162059 ], [ -0.102219, 0.102219, -0.194262 ], [ 0.034502, -0.034502, 0.225083 ] ]

[ [ -1.8507162661626821, 0.11122528090093149, -0.03641643063538258 ], [ 0.11122528090093149, -1.8507162661626821, 0.03641643063538258 ], [ -0.03641643063538258, 0.03641643063538258, -1.749620648823893 ] ]

true

null

0.282383

0.198126

null

CO_9404860395377844989914886

9404860395377844989914886588434593109183604181571231393387889773295202856599697811542393082082564361413845555150885248396696471654488755786941396702568462

527414187891784490698419902875275463078611557746350336025128855470802831459406403295323111120391478515114551628604199082853944588912714678690672388494886

[ [ 2.02475, 2.02475, 0 ], [ 6.07425, -6.07425, 8.099 ], [ 2.02475, -2.02475, -4.0495 ] ]

[ [ 0, 0, 0 ], [ 4.0495, -2.02475, -2.02475 ], [ 6.07425, -4.0495, 2.02475 ], [ 2.02475, -2.02475, 0 ], [ 4.0495, -2.02475, 2.02475 ], [ 4.0495, -4.0495, 0 ], [ 6.07425, -6.07425, 4.0495 ], [ 2.02475, 0, -2.02475 ], [ 4.0495, -4.0495, 4.0495 ], [ 6.07425, -4.0495, 6.07425 ] ]

[ true, true, true ]

Ag5Pd5

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 46, 47, 47, 47, 47, 47 ]

10

2

3

[ 1, 1, 1 ]

[ "fcc_196" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1058846089258461593238290

10588460892584615932382901320982175407012735301674161181598405667702415706499672714702573667891532186623550023177966082977798990237437109627514533138010406

2025-04-16T16:54:34

DS_y5m3hunroa7x_0

1

VASP

null

-23.073334

[ [ 0, 0.012944, 0 ], [ 0, -0.012944, 0 ], [ 0, 0, 0 ], [ 0, 0.331896, 0 ], [ 0, 0.101424, 0 ], [ 0, -0.101424, 0 ], [ 0, -0.331896, 0 ] ]

[ [ -10.473502913472178, 0, 0 ], [ 0, -10.577796941746596, 0 ], [ 0, 0, -10.473502913472178 ] ]

true

null

0.331896

0.127504

null

CO_5329230381398970056267695

5329230381398970056267695103743940513336502439155038699560152815228092729343870257378333694336542261907629269591329548635291285276296489890149919846018323

12679137389097569542891309165849154579206760871216234580756324942740395508572832879046332266888508233098370612457702106434836912648184228151879083273106493

[ [ 3.441259, 0, 0 ], [ 0, 0, 3.441259 ], [ 12.044406500000001, -12.044406500000001, 12.044406500000001 ] ]

[ [ 0, 0, 0 ], [ 3.44125905, -3.44125905, 3.44125905 ], [ 1.72062947, -1.72062947, 1.72062947 ], [ 5.16188852, -5.16188852, 5.16188852 ], [ 6.88251798, -6.88251798, 6.88251798 ], [ 8.60314745, -8.60314745, 8.60314745 ], [ 10.32377703, -10.32377703, 10.32377703 ] ]

[ true, true, true ]

Ag5Pd2

A5B2

[ "Ag", "Pd" ]

[ 0.7142857142857143, 0.2857142857142857 ]

[ 46, 46, 47, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "bcc_285" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1059054592944617273007486

10590545929446172730074862462962201535233254394069777128334202023336403749401125243624132173486477585905007392154168979083217484621029991539064427531395674

2025-04-16T21:27:46

DS_y5m3hunroa7x_0

1

VASP

null

-29.085005

[ [ 0.265385, -0.265385, 0 ], [ 0.064438, -0.064438, 0 ], [ -0.064438, 0.064438, 0 ], [ -0.265385, 0.265385, 0 ], [ -0.298816, 0.298816, 0 ], [ 0, 0, 0 ], [ 0.298816, -0.298816, 0 ] ]

[ [ -3.246529792405231, 0.06284082758285482, 0 ], [ 0.06284082758285482, -3.246529792405231, 0 ], [ 0, 0, -3.3247487996719034 ] ]

true

null

0.42259

0.254009

null

CO_3001794395265428649055014

3001794395265428649055014636660556854589637665446953149414998421865243482017508281934328739519119920517502600618268525237454980731743500868457053747281648

11357051839877043440316332124415635487408412200886619641095647522252140280993320215464560558429194380633496706146419165047178869347638355275875822457876489

[ [ 2.03257142857, 2.03257142857, 0 ], [ 0, 0, 4.06514285714 ], [ 8.13028571428, -6.0977142857099995, 2.03257142857 ] ]

[ [ 0, 0, 0 ], [ 2.03257143, 0, 2.03257143 ], [ 4.06514286, 0, 4.06514286 ], [ 4.06514286, -2.03257143, 2.03257143 ], [ 6.09771429, -2.03257143, 4.06514286 ], [ 6.09771429, -4.06514286, 2.03257143 ], [ 8.13028571, -4.06514286, 4.06514286 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_125" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4629713195648698257553083

4629713195648698257553083546104844284324922852345306538224256398032941927961791538088352477630608263808598651810121033456217038500260747280092997773283042

2025-04-16T21:23:51

DS_y5m3hunroa7x_0

1

VASP

null

-23.801076

[ [ 0, 0, 0 ], [ -0.200957, 0.200957, 0 ], [ -0.117475, 0.117475, 0 ], [ -0.022613, 0.022613, 0 ], [ 0, 0, 0 ], [ 0.022613, -0.022613, 0 ], [ 0.117475, -0.117475, 0 ], [ 0.200957, -0.200957, 0 ] ]

[ [ 11.395345842710572, 0.11672043261446131, 0 ], [ 0.11672043261446131, 11.395345842710572, 0 ], [ 0, 0, 11.14859694768465 ] ]

true

null

0.284196

0.120578

null

CO_6461978734904919730472993

6461978734904919730472993219621446840134747271729108187233083159597283309078499372081833152081322050037067894327548379203504876293304500386053391900767538

1766622329416721213899543230838762599865639073373925350860202502985513737889710902571399315092722261959015903900664651269918281808350199232423768772335454

[ [ 1.9836875, 1.9836875, 0 ], [ 0, 0, 3.967375 ], [ 7.93475, -7.93475, 0 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 1.9836875, -1.9836875, 0 ], [ 3.967375, -1.9836875, 1.9836875 ], [ 3.967375, -3.967375, 0 ], [ 5.9510625, -3.967375, 1.9836875 ], [ 5.9510625, -5.9510625, 0 ], [ 7.93475, -5.9510625, 1.9836875 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_469" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4630243094139044644407912

4630243094139044644407912822875036901429779179884775847584260252958702025727071546522196141192745512797783940202774151145506205676087978814526360493525842

2025-04-16T17:44:43

DS_y5m3hunroa7x_0

1

VASP

null

-29.507089

[ [ 0.060894, -0.060894, 0.16348 ], [ -0.113767, 0.113767, -0.121154 ], [ 0.03494, -0.03494, -0.057595 ], [ -0.120256, 0.120256, -0.229723 ], [ 0.201115, -0.201115, 0.212656 ], [ -0.174592, 0.174592, -0.168447 ], [ -0.109206, 0.109206, -0.007916 ], [ 0.220871, -0.220871, 0.208698 ] ]

[ [ -1.650588239178059, 0.07896247777983895, -0.010612240321216262 ], [ 0.07896247777983895, -1.650588239178059, 0.010612240321216262 ], [ -0.010612240321216262, 0.010612240321216262, -1.7622891315436104 ] ]

true

null

0.375663

0.241528

null

CO_7691827208613552561951839

7691827208613552561951839399783184550986717864331092346523426072190282698368594015875593896530614850100885324729972617733656657876771272490820754672138851

5390116950408161129490252693590251987944457646262119159017012597521061292808435178869739585017571750146741351861589268492887472214422781080753354923021235

[ [ 2.0384375, 2.0384375, 0 ], [ -2.0384375, 2.0384375, 4.076875 ], [ 6.1153125, -6.1153125, 4.076875 ] ]

[ [ 0, 0, 0 ], [ 2.0384375, 0, 2.0384375 ], [ 0, 2.0384375, 2.0384375 ], [ 2.0384375, -2.0384375, 4.076875 ], [ 4.076875, -2.0384375, 6.1153125 ], [ 0, 0, 4.076875 ], [ 4.076875, -2.0384375, 2.0384375 ], [ 4.076875, -4.076875, 4.076875 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_592" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4632623361490534579891227

4632623361490534579891227519867183168400678925615613732628188307643359607334305922105538004616943655627453391212904713088053139719204989355976946064417886

2025-04-16T16:01:29

DS_y5m3hunroa7x_0

1

VASP

null

-30.944216

[ [ 0.058006, -0.188346, -0.058006 ], [ -0.015882, 0.018448, 0.015882 ], [ -0.026425, 0.132018, 0.026425 ], [ -0.032537, 0.056381, 0.032537 ], [ -0.082906, 0.136102, 0.082906 ], [ -0.060004, 0.161128, 0.060004 ], [ -0.091545, 0.180023, 0.091545 ], [ 0.104051, -0.190099, -0.104051 ], [ 0.147242, -0.305656, -0.147242 ] ]

[ [ -19.284629428137134, 0.1490977095543066, -0.021127221064197704 ], [ 0.1490977095543066, -19.614319091048685, -0.1490977095543066 ], [ -0.021127221064197704, -0.1490977095543066, -19.284629428137134 ] ]

true

null

0.369846

0.182024

null

CO_2540466830919220336121685

254046683091922033612168570276848753445547410532236452353861266901386176411612738531809504909791270018678069782278321133949083375813010238562691523092836

4726269524435963504661819773013361598511494029896361157305432504387381859414698893362179293847639084618112025217998729225020773023925408935506459574978884

[ [ 1.7748025, 1.7748025, -1.7748025 ], [ 1.7748025, -1.7748025, 5.3244075 ], [ 15.9732225, -15.9732225, 15.9732225 ] ]

[ [ 0, 0, 0 ], [ 1.77480248, -1.77480248, 1.77480248 ], [ 3.54960496, -3.54960496, 3.54960496 ], [ 7.09920993, -7.09920993, 7.09920993 ], [ 5.32440745, -5.32440745, 5.32440745 ], [ 8.87401257, -8.87401257, 8.87401257 ], [ 10.64881505, -10.64881505, 10.64881505 ], [ 12.42361754, -12.42361754, 12.42361754 ], [ 14.19842002, -14.19842002, 14.19842002 ] ]

[ true, true, true ]

Ag5Pd4

A5B4

[ "Ag", "Pd" ]

[ 0.5555555555555556, 0.4444444444444444 ]

[ 46, 46, 46, 46, 47, 47, 47, 47, 47 ]

9

2

3

[ 1, 1, 1 ]

[ "bcc_724" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_1019326035076519882990487

10193260350765198829904877786298148462327858039845195117481210916251287882376828898450601077232140503913954789468932872457227311442982322745496739390598123

2025-04-16T18:07:53

DS_y5m3hunroa7x_0

1

VASP

null

-16.059462

[ [ 0.028558, -0.028558, 0.228718 ], [ -0.028558, 0.028558, -0.228718 ], [ -0.007148, 0.007148, -0.170743 ], [ 0.007148, -0.007148, 0.170743 ] ]

[ [ -0.5921314729843357, 0.13729051339258547, -0.03474839336018446 ], [ 0.13729051339258547, -0.5921314729843357, 0.03474839336018446 ], [ -0.03474839336018446, 0.03474839336018446, -0.775108675607339 ] ]

true

null

0.232256

0.201649

null

CO_3724786320871638305771863

3724786320871638305771863607914805998168855827310233103159497900455379042722164360621535963488467165041129832536973657147833877443534350030969920931735394

165790240515989598857647734077116026018659625007167640782256735227943811050811105185613846496385384401085272441825874799308652428559131854200493129426951

[ [ 2.02475, 2.02475, 0 ], [ -2.02475, 2.02475, 4.0495 ], [ 4.0495, -2.02475, 2.02475 ] ]

[ [ 0, 0, 0 ], [ 2.02475, 0, 2.02475 ], [ 0, 2.02475, 2.02475 ], [ 2.02475, 2.02475, 4.0495 ] ]

[ true, true, true ]

Ag2Pd2

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 47, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_166" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4658577180255408776490868

4658577180255408776490868722793664928768782310687457061162505425734257993949597202610074725531747519361368328339092131762486972863396471352416295696903578

2025-04-16T21:12:08

DS_y5m3hunroa7x_0

1

VASP

null

-27.998116

[ [ 0, -0.031781, 0.19144 ], [ 0, 0.031781, -0.19144 ], [ 0, 0.090932, 0.112463 ], [ 0, -0.090932, -0.112463 ], [ 0, 0.158771, 0.147472 ], [ 0, 0.059885, -0.260362 ], [ 0, -0.059885, 0.260362 ], [ 0, -0.158771, -0.147472 ] ]

[ [ -18.348266277607426, 0, 0 ], [ 0, -18.57273994730339, 0.0057718144917690275 ], [ 0, 0.0057718144917690275, -18.569218298956606 ] ]

true

null

0.26716

0.205635

null

CO_1204090066593254632587738

12040900665932546325877380133885835901895161004552637802693859341380285862035613880878276945416233886068204371140596469846183247201427034455566962257450101

3624244419091572195188788037125187949084673791498887873072069451869300791471384076565785480094433642513123005052117275976718259077784210287255140479475902

[ [ 3.587526, 0, 0 ], [ 1.793763, -1.793763, 5.381289 ], [ 14.350104, -14.350104, 14.350104 ] ]

[ [ 0, 0, 0 ], [ 1.793763, -1.793763, 1.793763 ], [ 5.381289, -5.381289, 5.381289 ], [ 10.762578, -10.762578, 10.762578 ], [ 3.587526, -3.587526, 3.587526 ], [ 7.175052, -7.175052, 7.175052 ], [ 8.968815, -8.968815, 8.968815 ], [ 12.556341, -12.556341, 12.556341 ] ]

[ true, true, true ]

Ag4Pd4

AgPd

AB

[ "Ag", "Pd" ]

[ 0.5, 0.5 ]

[ 46, 46, 46, 46, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "bcc_634" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4666800569410192600597868

4666800569410192600597868268269978915354445824421442051566784138154224358494712753252922773391879306223219996910326235195578229096758051484367668694226052

2025-04-16T18:52:09

DS_y5m3hunroa7x_0

1

VASP

null

-28.835325

[ [ 0.000368, 0.000056, 0.000145 ], [ 0.000086, 0.000108, 0 ], [ 0.000049, 0.000018, -0.000005 ], [ -0.000163, 0.000025, -0.00002 ], [ -0.000383, -0.000263, -0.000096 ], [ 0.000044, 0.000056, -0.000024 ] ]

[ [ -0.0020433054511558783, 0.0005285318883969518, -0.00004682453053350625 ], [ 0.0005285318883969518, 0.000007023679580025936, -0.00014632665791720702 ], [ -0.00004682453053350625, -0.00014632665791720702, -0.0002499259317225896 ] ]

true

null

0.000474

0.000218

null

CO_5023207369904885136404585

5023207369904885136404585096558569139380845989800091123218956218620957260855531690786034857585649201068296151672163229143322620381749954146932550357219278

149263848101385876046786024143949850136502449152003197100677839936870919277673061034712081012102610982429570259088004420103249360709143956080817209023651

[ [ 1.9831867206758067, 1.9826016773825477, -0.0000127896815273 ], [ -5.9631611809955585, 5.961412860831066, -0.0001831300179231 ], [ 0.0000479019926574, -0.0000729411280839, 3.9659882919775242 ] ]

[ [ -0.02771618, 0.02757989, 0.00007517 ], [ -0.01495634, 1.99773767, 1.98308723 ], [ -1.98771436, 1.9871385, -0.00005316 ], [ -1.97725865, 3.95908239, 1.98277555 ], [ -3.9476547, 3.94659696, 3.96577674 ], [ -3.97770289, 5.9591169, 1.98283219 ] ]

[ true, true, true ]

AgPd5

A5B

[ "Ag", "Pd" ]

[ 0.16666666666666666, 0.8333333333333334 ]

[ 47, 46, 46, 46, 46, 46 ]

6

2

3

[ 1, 1, 1 ]

[ "relaxed_40" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_4659722108802199556455741

4659722108802199556455741810229194195215382280822647305178501572010482620346858094355132955287637474570789585263311247398572257987393627670009211380287662

2025-04-16T17:55:53

DS_y5m3hunroa7x_0

1

VASP

null

-26.906043

[ [ 0.141479, -0.174908, 0 ], [ -0.079499, -0.049982, 0 ], [ -0.063247, 0.231441, 0 ], [ -0.093686, 0.109425, 0 ], [ 0.02089, 0.178598, 0 ], [ 0.082565, -0.116671, 0 ], [ -0.008502, -0.177901, 0 ] ]

[ [ 0.567436245435411, -0.027599728228511915, 0 ], [ -0.027599728228511915, 0.780877441708416, 0 ], [ 0, 0, 0.9898635072870118 ] ]

true

null

0.239927

0.171957

null

CO_6523030337009486501847583

6523030337009486501847583498384225816850552496727598582664641568630366917138801360798356548147575355060381864853404962310217577210463493593636721835055963

11001678456738047998766946507368566408015550961810329112349316534343915719019962583492311069149401446132540693365285210546154108736310523489270296338748224

[ [ 0, 0, -4.03385714286 ], [ 4.03385714286, 2.01692857143, 2.01692857143 ], [ 2.01692857143, -6.050785714289999, 0 ] ]

[ [ 0, 0, 0 ], [ 2.01692857, 0, -2.01692857 ], [ 2.01692857, -2.01692857, 0 ], [ 4.03385714, -2.01692857, -2.01692857 ], [ 4.03385714, 0, 0 ], [ 2.01692857, -4.03385714, -2.01692857 ], [ 4.03385714, -4.03385714, 0 ] ]

[ true, true, true ]

Ag4Pd3

A4B3

[ "Ag", "Pd" ]

[ 0.5714285714285714, 0.42857142857142855 ]

[ 46, 46, 46, 47, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_200" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1060775012196996201179760

10607750121969962011797605700228362447895012145098698199603985883501623485604328040607691859974315618378025432041588412015569734557796551536627354067870735

2025-04-16T18:30:46

DS_y5m3hunroa7x_0

1

VASP

null

-18.235403

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -4.107465859524353, 0, 0 ], [ 0, -4.53125846488901, 0 ], [ 0, 0, -4.53125846488901 ] ]

true

null

0

null

CO_1116814678410198999792928

11168146784101989997929287788727015774210313970612399766971560475241603304145557097064221874158781063955614535204852662380442507468491391321820093015751886

9425952305811961276647142370175264516293879433421232991889941949805291818415743154192145051027974936279040496558633385775841201748914012292557420107716505

[ [ 0, 0, -4.10425 ], [ 0, 4.10425, 0 ], [ 4.10425, -2.052125, 2.052125 ] ]

[ [ 0, 0, 0 ], [ 2.052125, 0, -2.052125 ], [ 0, 2.052125, -2.052125 ], [ 2.052125, 2.052125, 0 ] ]

[ true, true, true ]

AgPd3

A3B

[ "Ag", "Pd" ]

[ 0.25, 0.75 ]

[ 46, 46, 46, 47 ]

4

2

3

[ 1, 1, 1 ]

[ "fcc_111" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1060916731306690905345877

10609167313066909053458772471854640811971692894888084950079791778635272365834356857935009876117413382503693679593172116283042846948072804655292775171987667

2025-04-16T17:05:19

DS_y5m3hunroa7x_0

1

VASP

null

-26.857756

[ [ 0.113816, 0, 0 ], [ -0.113816, 0, 0 ], [ -0.20575, 0, 0 ], [ 0.221611, 0, 0 ], [ 0.19073, 0, 0 ], [ -0.19073, 0, 0 ], [ -0.221611, 0, 0 ], [ 0.20575, 0, 0 ] ]

[ [ 6.510219983047991, 0, 0 ], [ 0, 6.962271554039922, 0 ], [ 0, 0, 6.884560480935488 ] ]

true

null

0.221611

0.182977

null

CO_4897580626671449894660579

48975806266714498946605797617465784624573907601815027335438254335913546706593629248698399415832423301572909929086974557381247889359379786892598664342611

5061171296138352466739995626229750460325378133374140923719151157598179514147653541426721118138569394117116836002449940895971092391123847020201725498168348

[ [ 0, 0, -3.99475 ], [ 0, 3.99475, 0 ], [ 7.9895, -1.997375, 1.997375 ] ]

[ [ 0, 0, 0 ], [ 1.997375, 0, -1.997375 ], [ 3.99475, 0, 0 ], [ 5.992125, 0, -1.997375 ], [ 0, 1.997375, -1.997375 ], [ 1.997375, 1.997375, 0 ], [ 3.99475, 1.997375, -1.997375 ], [ 5.992125, 1.997375, 0 ] ]

[ true, true, true ]

Ag6Pd2

Ag3Pd

A3B

[ "Ag", "Pd" ]

[ 0.75, 0.25 ]

[ 46, 46, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_559" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1061970417924920467325669

10619704179249204673256699335648044038795403197051047576415451599927348329031524641435130533424778514683370132310395435890368955780445371738232532826590101

2025-04-16T21:09:01

DS_y5m3hunroa7x_0

1

VASP

null

-29.543968

[ [ 0.012332, -0.234207, 0 ], [ 0, 0, 0 ], [ -0.012332, 0.234207, 0 ], [ -0.157035, 0.393456, 0 ], [ -0.099591, 0.308372, 0 ], [ 0, 0, 0 ], [ 0.099591, -0.308372, 0 ], [ 0.157035, -0.393456, 0 ] ]

[ [ 2.5027491361142227, -0.07969003147501491, 0 ], [ -0.07969003147501491, 2.2027867637629623, 0 ], [ 0, 0, 2.825529055572292 ] ]

true

null

0.423636

0.245556

null

CO_1705084530713104668953029

1705084530713104668953029382131893945512695365627067311390033300056787386771041380318039970187786788837306723074035799818260077044778645818684074074163643

7926868166664995562212898457303250396376384557595579347815029138507360029688889366181382036124133636490844718085691470681748986625945630387501436291712171

[ [ 0, 0, -4.022125 ], [ 4.022125, 2.0110625, 2.0110625 ], [ 4.022125, -6.0331875, 2.0110625 ] ]

[ [ 0, 0, 0 ], [ 2.0110625, 0, -2.0110625 ], [ 4.022125, 0, 0 ], [ 2.0110625, -2.0110625, 0 ], [ 4.022125, -2.0110625, 2.0110625 ], [ 6.0331875, -2.0110625, 0 ], [ 4.022125, -4.022125, 0 ], [ 6.0331875, -4.022125, 2.0110625 ] ]

[ true, true, true ]

Ag5Pd3

A5B3

[ "Ag", "Pd" ]

[ 0.625, 0.375 ]

[ 46, 46, 46, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_368" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1061765387619116474867797

10617653876191164748677978956206534699638994982714336920575671718625603519208360805619183951623960020504816732856544829782082282537844651907556877166503413

2025-04-16T21:28:46

DS_y5m3hunroa7x_0

1

VASP

null

-23.812242

[ [ 0, 0, 0 ], [ -0.108879, 0.108879, -0.204043 ], [ -0.020692, 0.020692, -0.000482 ], [ 0.101472, -0.101472, 0.013265 ], [ 0, 0, 0 ], [ -0.101472, 0.101472, -0.013265 ], [ 0.020692, -0.020692, 0.000482 ], [ 0.108879, -0.108879, 0.204043 ] ]

[ [ 11.422428057518886, 0.31089590603781675, -0.00940339523437217 ], [ 0.31089590603781675, 11.422428057518886, 0.00940339523437217 ], [ -0.00940339523437217, 0.00940339523437217, 11.113619716136432 ] ]

true

null

0.255622

0.107251

null

CO_8084599567377862582673330

808459956737786258267333049068053713279039069267661820768519906262870536984651739394343516987720854594996617573648664732449799274016551707749298190141998

5028965344018073143776522423492595724069710015674933213205731854945593438241333087715220651518028513660387580590930559710350822074258839961062195967739632

[ [ 1.9836875, 1.9836875, 0 ], [ -1.9836875, 1.9836875, 3.967375 ], [ 5.9510625, -3.967375, 5.9510625 ] ]

[ [ 0, 0, 0 ], [ 1.9836875, 0, 1.9836875 ], [ 3.967375, 0, 3.967375 ], [ 3.967375, -1.9836875, 5.9510625 ], [ 0, 1.9836875, 1.9836875 ], [ 1.9836875, 1.9836875, 3.967375 ], [ 1.9836875, 0, 5.9510625 ], [ 3.967375, 0, 7.93475 ] ]

[ true, true, true ]

Ag7Pd

A7B

[ "Ag", "Pd" ]

[ 0.875, 0.125 ]

[ 46, 47, 47, 47, 47, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_471" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}

PO_1061635469044437572130405

10616354690444375721304051395939253374876083857225386555770752019956741001721567033959136617219200099837191504726198140278989538788007033290981302827374349

2025-04-16T16:05:18

DS_y5m3hunroa7x_0

1

VASP

null

-34.28479

[ [ 0.297171, -0.297171, 0 ], [ -0.095639, 0.095639, 0 ], [ -0.095179, 0.095179, 0 ], [ 0.086108, -0.086108, 0 ], [ -0.220106, 0.220106, 0 ], [ -0.078189, 0.078189, 0 ], [ -0.080192, 0.080192, 0 ], [ 0.186025, -0.186025, 0 ] ]

[ [ -5.283431485162896, 0.13465686160495002, 0 ], [ 0.13465686160495002, -5.283431485162896, 0 ], [ 0, 0, -5.198214670946339 ] ]

true

null

0.420263

0.20128

null

CO_4352601888353705756154307

4352601888353705756154307922355194035013244812665667965626502989392007794307303031746456376520496291325018411200318107552586848193174769907661752746015784

9501302235362747752407947316114684019396322271670325016811322690908706284581255864060764150789318821400246685506466263807639885499366940850567580683392341

[ [ 2.0384375, 2.0384375, 0 ], [ 0, 0, 4.076875 ], [ 8.15375, -8.15375, 0 ] ]

[ [ 0, 0, 0 ], [ 2.0384375, -2.0384375, 0 ], [ 6.1153125, -4.076875, 2.0384375 ], [ 2.0384375, 0, 2.0384375 ], [ 4.076875, -2.0384375, 2.0384375 ], [ 4.076875, -4.076875, 0 ], [ 6.1153125, -6.1153125, 0 ], [ 8.15375, -6.1153125, 2.0384375 ] ]

[ true, true, true ]

Ag3Pd5

A5B3

[ "Ag", "Pd" ]

[ 0.375, 0.625 ]

[ 46, 46, 46, 46, 46, 47, 47, 47 ]

8

2

3

[ 1, 1, 1 ]

[ "fcc_309" ]

null

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

PO_4669431805684574345652524

4669431805684574345652524185496746310824625001774221049921082699088822781118803269453512076466554050125763556983823312816767654592389489968369696742916846

2025-04-17T18:26:41

DS_y5m3hunroa7x_0

1

VASP

null

-29.233451

[ [ 0.203969, -0.398885, 0 ], [ 0.007423, -0.180621, 0 ], [ -0.007423, 0.180621, 0 ], [ -0.203969, 0.398885, 0 ], [ -0.068235, 0.24452, 0 ], [ 0, 0, 0 ], [ 0.068235, -0.24452, 0 ] ]

[ [ -3.3945001958329706, 0.005103313278984088, 0 ], [ 0.005103313278984088, -2.961511763618904, 0 ], [ 0, 0, -3.1005486172016927 ] ]

true

null

0.44801

0.252184

null

CO_5028615845385081380258309

5028615845385081380258309799246041816377746506757454155463649273633628981851792828163940733386176322320126960165244936882753523856611564385520729444402598

5428885704885621649299230435542184200373675089698359696503142710320483059878429758734081591268505796782577672952256034691409467734042933974379495290575854

[ [ 0, 0, -4.06514285714 ], [ 4.06514285714, 2.03257142857, 2.03257142857 ], [ 2.03257142857, -6.0977142857099995, 0 ] ]

[ [ 0, 0, 0 ], [ 2.03257143, 0, -2.03257143 ], [ 4.06514286, 0, 0 ], [ 2.03257143, -2.03257143, 0 ], [ 4.06514286, -2.03257143, -2.03257143 ], [ 2.03257143, -4.06514286, -2.03257143 ], [ 4.06514286, -4.06514286, 0 ] ]

[ true, true, true ]

Ag3Pd4

A4B3

[ "Ag", "Pd" ]

[ 0.42857142857142855, 0.5714285714285714 ]

[ 46, 46, 46, 46, 47, 47, 47 ]

7

2

3

[ 1, 1, 1 ]

[ "fcc_131" ]

null

data/MD/6961/MD_9868980965570439630836961.json

null

{"input": {"ediff": "1e-8", "prec": "Accurate"}, "hash": "986898096557043963083696129270425589068521386739011243346773571457759533053153368645584486873523744016987353154098266572129140844992330297631317792680405", "id": "MD_9868980965570439630836961"}