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PO_1000878682602658085851965
10008786826026580858519653324696817974758720485884231228843013764190813822937435683240959442866806764339587220349779637230795921343149287262780736167278797
2025-04-17T17:35:57
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-677.769687
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[ true, true, true ]
Cu202Zn25
Cu202Zn25
A202B25
[ "Cu", "Zn" ]
[ 0.8898678414096917, 0.11013215859030837 ]
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227
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000805849542579558476041
10008058495425795584760416859520121792136434725085036274153295980210106577759230349369879009223097075644620203267856324986045559821787054781107017547126552
2025-04-16T18:27:25
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-96.859451
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0.613856
0.201811
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CO_1277797742472076640728470
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[ true, true, true ]
Cu23Zn9
Cu23Zn9
A23B9
[ "Cu", "Zn" ]
[ 0.71875, 0.28125 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
32
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1000804238601244622509586
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2025-04-16T17:06:25
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-45.58187
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[]
null
null
null
null
null
null
2.641184
1.245789
null
CO_1512211996099689267465011
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[ true, true, true ]
Cu8Zn22
Cu4Zn11
A11B4
[ "Cu", "Zn" ]
[ 0.26666666666666666, 0.7333333333333333 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
30
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000837061776353302102020
10008370617763533021020207733255704986642009681684718605214834105881864343344380710586940415801199196256927457784611013414944837042121376105283047894578384
2025-04-16T21:12:08
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-97.852967
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[]
null
null
null
null
null
null
1.555622
0.734742
null
CO_8402857882679305068567838
840285788267930506856783889473140540812471194305941473019526508507868663207485427159233135171166141665647910887836185334221005470204784970152745708574590
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[ true, true, true ]
Cu24Zn12
Cu2Zn
A2B
[ "Cu", "Zn" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
36
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000927673937288118984628
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2025-04-17T17:45:49
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-534.849761
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[ true, true, true ]
Cu149Zn58
Cu149Zn58
A149B58
[ "Cu", "Zn" ]
[ 0.7198067632850241, 0.28019323671497587 ]
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207
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000999878330023977471634
10009998783300239774716340189305906701093834086105192436469928254445028369195665161427396487955125260365137321432711513615037621217479187592432525092655161
2025-04-16T17:39:34
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-94.365034
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[]
null
null
null
null
null
null
0.784128
0.318126
null
CO_9077549399744042360651849
9077549399744042360651849436459882410726211666358479613193322083407525170824184153442523795340435943554913297988455676404922509706469524280074241859271418
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[ [ 11.506842737829999, 0, 0 ], [ 6.90410352599, 4.30546344855, 0 ], [ 0, 0, 14.31860885202 ] ]
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[ true, true, true ]
Cu28
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
28
1
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000922290393205909264230
10009222903932059092642305451940190615356505573717099962934184723326397135261237064957320272362189636089472072702118188361512789406390566458613269034315671
2025-04-16T16:54:34
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-338.677643
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[]
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null
1.510378
0.714267
null
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[ true, true, true ]
Cu96
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
96
1
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000959822348833792142920
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2025-04-16T20:34:36
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-93.47492
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[]
null
null
null
null
null
null
0.643662
0.206913
null
CO_5438089250149217819778256
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[ [ 5.21670095078, 0, 0 ], [ 0, 3.68876586452, 0 ], [ 0, 0, 24.951605734439998 ] ]
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[ true, true, true ]
Cu25Zn3
Cu25Zn3
A25B3
[ "Cu", "Zn" ]
[ 0.8928571428571429, 0.10714285714285714 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30 ]
28
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1000963391771831304537989
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2025-04-16T21:56:50
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-104.640604
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[ true, true, true ]
Cu31Zn
Cu31Zn
A31B
[ "Cu", "Zn" ]
[ 0.96875, 0.03125 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30 ]
32
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001007501441228855553534
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2025-04-16T16:33:01
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-343.562107
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1.3867
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[ true, true, true ]
Cu96
Cu
A
[ "Cu" ]
[ 1 ]
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96
1
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001012122685214885373734
10010121226852148853737340924166397928081670910670708172993310026923598451452621304110766971332609468722597533250538311527774281170426325424591121726623601
2025-04-16T18:07:29
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-91.061143
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[]
null
null
null
null
null
null
0.494537
0.199272
null
CO_5367068820296981758830036
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[ true, true, true ]
Cu24Zn4
Cu6Zn
A6B
[ "Cu", "Zn" ]
[ 0.8571428571428571, 0.14285714285714285 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30 ]
28
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001132885653871296963865
1001132885653871296963865613500311579906893504580625961136420341491117235254020768170299260736144956634957445711873453061154970020295562567179926055390745
2025-04-16T17:57:37
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-569.146523
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[ true, true, true ]
Cu170Zn32
Cu85Zn16
A85B16
[ "Cu", "Zn" ]
[ 0.8415841584158416, 0.15841584158415842 ]
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202
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001103592539687870892031
10011035925396878708920317290581249607269344422728559693881241896649398224414325728344059023499362856750249081665748150756640353947934066217634498503959671
2025-04-16T21:43:25
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-65.887024
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[]
null
null
null
null
null
null
3.934488
1.63392
null
CO_7487594817189627536430941
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[ [ 7.75938056047, 0, 0 ], [ 0, 7.75938056047, 0 ], [ 0, 0, 7.75938056047 ] ]
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[ true, true, true ]
Cu16Zn14
Cu8Zn7
A8B7
[ "Cu", "Zn" ]
[ 0.5333333333333333, 0.4666666666666667 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
30
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001101976578448604783360
100110197657844860478336064039261201304648568765840932976756517156306428376215490368541295955809562918380394220395742492710768966349337518170650209827430
2025-04-17T18:37:27
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-88.713754
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[]
null
null
null
null
null
null
1.175348
0.546097
null
CO_3168409202771802523665944
3168409202771802523665944662476541353360977313886214562061368892493062376089046396275848877811104147460450387597905435601883238156043891803706561749641750
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[ [ 14.645820158200001, 0, 0 ], [ 0, 4.88193828881, 0 ], [ 0, 0, 17.09428509481 ] ]
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[ true, true, true ]
Cu32
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
32
1
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001198667143924831047757
10011986671439248310477576022373219873879187189971517595620506653476905958016494269839160588338697695624039131187146116573716712236285585503914513809616491
2025-04-17T18:48:22
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-59.106679
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[]
null
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null
null
null
null
2.708243
1.058445
null
CO_1080913535658875195217217
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[ true, true, true ]
Cu13Zn15
Cu13Zn15
A15B13
[ "Cu", "Zn" ]
[ 0.4642857142857143, 0.5357142857142857 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
28
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1001157545840655460807959
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2025-04-16T21:13:40
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-107.901963
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[]
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1.963144
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[ true, true, true ]
Cu28Zn8
Cu7Zn2
A7B2
[ "Cu", "Zn" ]
[ 0.7777777777777778, 0.2222222222222222 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30 ]
36
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
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PO_1001206691404257889929850
10012066914042578899298505144857859035719487216976455911023736978352876509507417611323851326578470881607157483886234445005833336243940077764800814985798553
2025-04-16T15:42:56
DS_agiti2oe5bqb_0
1
VASP
DFT-PBE
-669.011361
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[ true, true, true ]
Cu202Zn18
Cu101Zn9
A101B9
[ "Cu", "Zn" ]
[ 0.9181818181818182, 0.08181818181818182 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
220
2
3
[ 1, 1, 1 ]
[ "alpha-brass-nanoparticles" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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Cite this dataset Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7

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Dataset Name

alpha brass nanoparticles

Description

53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.

Dataset authors

Jan Weinreich, Anton Römer, Martín Leandro Paleico, Jörg Behler

Publication

https://doi.org/10.1021/acs.jpcc.1c02314

Original data link

https://doi.org/10.24435/materialscloud:94-aq

License

CC-BY-4.0

Number of unique molecular configurations

53475

Number of atoms

2951436

Elements included

Cu, Zn

Properties included

energy, atomic forces


Usage

  • ds.parquet : Aggregated dataset information.
  • co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
  • cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
  • cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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