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] | null | null | null | null | null | null | 11.402884 | 11.402884 | null | CO_1326457211723126349852124 | 13264572117231263498521247961137483289711645384804468849989431713588724808902913792245987664929894007318071029245576696497553956884793926174870784718423943 | 1816775650457920641263055489589338667301205713235180017336701364706746175867592090707817490868932818525717095214438112303287757480894290097130186891785329 | [
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0.139355691
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[
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[
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[
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[
4.3875,
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true,
true
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0.5,
0.5
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49,
49,
49,
49,
15,
15,
15,
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1,
1,
1
] | [
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PO_1001685857374180473762403 | 10016858573741804737624036510439017261236817432853063202233523841314002864323288333018351020636633652350164738677903823996074468700939277654610855070036733 | 2025-04-16T21:38:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.331894 | [
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[
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] | null | null | null | null | null | null | 11.533336 | 11.533336 | null | CO_2434214582903729087797665 | 2434214582903729087797665172351488811149930350772239684684227852943184619447010475400343801038564859765374310816980611398659823631298201403255869914986888 | 3875649234956306262896231637693622240047039627968644274954820428246229078974290900058276628727529241801309932453935121328129277451478397798218960902698500 | [
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[
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49,
49,
49,
15,
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15
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1,
1,
1
] | [
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PO_1002327035940042596909881 | 10023270359400425969098818111130598982080627744173072936591858019778177852098602260617531173893131870650468345562238982305356866432982477650544297558263011 | 2025-04-17T17:45:49 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.467963 | [
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[
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] | null | null | null | null | null | null | 11.387865 | 11.387865 | null | CO_6177795050701062157159202 | 6177795050701062157159202456902512704462535837503644627873220975978767464435896612176732890450849623279978383928953552927831154768160892878706322461968510 | 11682498799149166964164177485983866496165362453115866195044039791923156708034442341326846802862226274876120678353539815964350276717066572708496711840710402 | [
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[
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49,
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15
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1
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PO_4916989720205573543065141 | 491698972020557354306514152145281920684103741041609599686254033182034226111432039433151852507474518126150670942447766693900008040257352197556557690506180 | 2025-04-16T15:45:59 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -295.053804 | [
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[
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[
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[
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] | null | null | null | null | null | null | 0.007709 | 0.003674 | null | CO_4216408801262006649043774 | 4216408801262006649043774468302842273827030633230155554050645338255766743523039369463931394520070536593551718823162505855117982954248278476194281130118289 | 9721830159867099578924661976182419800348655946628606873348010219732682055962182289167156030797002940359218939331620985189111258008220848802746148986978240 | [
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1... | [
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... | 62 | 2 | 3 | [
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1
] | [
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PO_4929814446171220925315257 | 4929814446171220925315257352487599368293591630550787552938894099050219041789631891231776716608718512568447773413958076171584657579735658144531670447331562 | 2025-04-16T18:40:27 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,040.047133 | [
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[
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[
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[
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[
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] | null | null | null | null | null | null | 0.019016 | 0.003251 | null | CO_1267732451975509481413830 | 12677324519755094814138306993788823513813180946321724657783280796064437780843824717385207864106809221591079856928991672665223532578001284057302310320172047 | 2473270302445989356224822343645926453172688642004173006696977098951897398337574694401916194741691084706045362682837835972367325288312631782966830466495967 | [
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[
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[
13.1951,
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... | [
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true
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... | 216 | 2 | 3 | [
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1,
1
] | [
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] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4929138625508759007012093 | 4929138625508759007012093388068266952169844944746589844297180867224059053535141470167748483847443885300432516298950288446933009589461301987011770099780429 | 2025-04-16T21:44:51 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -32.730531 | [
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[
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[
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[
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0
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[
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] | null | null | null | null | null | null | 0 | 0 | null | CO_1280425495474477706922516 | 12804254954744777069225169819688857111950717763686054211745585401410345070735567287219691189402179687972563644226261525290772454520092512939880674831036990 | 12285839469046952278282770824379461083563937444827251406223431806238261639781946925283662908322257464770546482524238830760530912007358817183659924616545612 | [
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[
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[
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5.085
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
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] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2781"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4928847621967186827588981 | 4928847621967186827588981995934211682758677256352664576339991220363372255408809023147407182912612293303959447299743139811433714800091929889407170037668578 | 2025-04-16T16:57:14 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -36.374964 | [
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[
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[
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[
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[
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[
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[
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[
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0
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[
0,
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] | null | null | null | null | null | null | 0 | 0 | null | CO_7727113382715306694841798 | 7727113382715306694841798311833842191160939346024337587748687899239976502225307892826371437359063629338814147880488197712843565857537094895524938936522732 | 4620330834232050943358408941928887237426949348433323065616757690630343543240423784166129594749340220948760186667351983633474631885635285712171287755072423 | [
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[
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[
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[
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[
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[
4.70099,
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3... | [
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true,
true
] | In4P4 | InP | AB | [
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0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_231"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002453028700073699878902 | 10024530287000736998789022284659725490543882688722645469469018593432104106038277870932083434127733012838225967724683446504916436423537104309643686808708973 | 2025-04-16T16:33:14 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.350315 | [
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[
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[
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[
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PO_1003172140456551285988145 | 10031721404565512859881453811531253908092304415152244008060654768983329168716349762480323961244372427754428712215235087887087560202406705952431925470980397 | 2025-04-16T16:31:50 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -35.141747 | [
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PO_1003171456067056660880566 | 10031714560670566608805667327388959200319662293278741738633536550541403435261022895026742546867145549646495927797371688691692363347827464236444920030919979 | 2025-04-16T21:30:02 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -29.143019 | [
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[
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[
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[
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PO_1004758005734510473910080 | 10047580057345104739100802209020303802644829922481849089317871135293239671416227207470187424429426302165062225010714395314165208875797773788342005078404939 | 2025-04-16T21:12:08 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.842521 | [
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[
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[
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] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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Cite this dataset
Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906
Cite this dataset
Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_03ph25s4yepy_0
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Dataset Name
InP JPCA2020
Description
This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.
Dataset authors
Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson
Publication
https://doi.org/10.1021/acs.jpca.0c02450
Original data link
https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020
License
GPL-2.0
Number of unique molecular configurations
1802
Number of atoms
106761
Elements included
In, P
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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