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| [
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| 2024-09-24T16:08:11 | 10001657214689830420631824042914390937860802072952325467063693326304336039954826423145308958305947190834654018124457721386737852034435559598822400356640518 | CO_1000165721468983042063182 | UNEP_v1_2023_train | [
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"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
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| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
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| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
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| 2024-09-24T16:08:41 | 1000538503678433676378981253003555147272994522757837881667486953090918750630143652865761229853529203457316955966085301327421894116922966850593963601220867 | CO_1000538503678433676378981 | UNEP_v1_2023_train | [
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"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
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"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
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| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
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| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
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| 2024-09-24T16:07:47 | 10006998270936748008503997667579109151932542277622596614010663421658168230258195333993770535021949005966484375249509256944025281277533918952590612960941444 | CO_1000699827093674800850399 | UNEP_v1_2023_train | [
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| 2024-09-24T16:15:03 | 10007038993048714963124037831002504551935503661007370725541050629710722124796196236963460724850137726151792954194978517226719679444958234069053065932985083 | CO_1000703899304871496312403 | UNEP_v1_2023_train | [
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"Wanlin Guo",
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| 2024-09-24T16:07:29 | 1002954153445665866108188286683330190680345652794607597094205379185979499566341371556898019896108143079812830844704059614159394192997586863773337516182023 | CO_1002954153445665866108188 | UNEP_v1_2023_train | [
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Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"} | MD_5823992481922259372942225 | 2025-04-16T20:07:30 | 720738120249832671807711309062750560955380282412313605800499689514617137800264124636218988476203243101030759555744815177653082824860771115973111660863478 | PO_7207381202498326718077113 | null | null | null | [
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| 2024-09-24T16:08:14 | 10035245119674248939380789559076306210694417839623312969037840940569960649442655376567637155174517638270314956201681899234051717976295486501983118815049971 | CO_1003524511967424893938078 | UNEP_v1_2023_train | [
"Keke Song",
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"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
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"Wanlin Guo",
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"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
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"Ni",
"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
"V",
"W",
"Zr"
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| 2024-09-24T16:08:10 | 10046605115889614670371452368011900195927254095865224739334288305101803420678700246211087289665216450984097869635491155741040203202516284664506030226159283 | CO_1004660511588961467037145 | UNEP_v1_2023_train | [
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| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
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-3.79546169944961E-5, 0.011703772078909118]] | true | null | null | -398.197 | null | 1.178712 | 0.626125 | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"} | MD_5823992481922259372942225 | 2025-04-17T00:22:06 | 1936649159399836210597026519759031580219084160575960326747857041815293711377269899064992699721973304222450909395435784576688053076798335296466870757976247 | PO_1936649159399836210597026 | null | null | null | [
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| 2024-09-24T16:07:28 | 10047907750746521971239095735168069189282503470808415620127800916432742080191366064346207606928788564345000862155313250067055680279092238689944628162271736 | CO_1004790775074652197123909 | UNEP_v1_2023_train | [
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
]
| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
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"Pt",
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"W",
"Zr"
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| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
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| 2024-09-24T16:08:23 | 1005283734491210032094850685941696355042417986699523479326362715486446152166194888796484655397769310142374019917870106291404683973856146122915671439869898 | CO_1005283734491210032094850 | UNEP_v1_2023_train | [
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
]
| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
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"Al",
"Au",
"Cr",
"Cu",
"Mg",
"Mo",
"Ni",
"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
"V",
"W",
"Zr"
]
| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
[
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
Al8Cr22 | Al4Cr11 | A11B4 | [
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| 2024-09-24T16:08:24 | 10054389069851834622037830555285600055791323833096561035066254999326185511261620681665900426423609791856025294849207227606169963871991259934649293666504691 | CO_1005438906985183462203783 | UNEP_v1_2023_train | [
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"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
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"Nan Xu",
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"Zezhu Zeng",
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"Haikuan Dong",
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"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
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| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
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| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
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-0.004869019993628907, -0.001958086242972096]] | true | null | null | -124.62372 | null | 6.664785 | 0.959685 | {"input": "\nGGA = PE # Default is POTCAR\nENCUT = 600 # Default is POTCAR\nKSPACING = 0.2 # Default is 0.5\nKGAMMA = .TRUE. # This is the default\nNELM = 120 # Default is 60\nALGO = Normal # This is the default\nEDIFF = 1E-06 # Default is 1E-4\nSIGMA = 0.02 # Default is 0.2\nISMEAR = 0 # Default is 1\nPREC = Accurate # Default is Normal\nLREAL = A # Default is .FALSE.\n ", "keys": {"energy": "energy", "forces": "force", "virial": "virial"}, "hash": "5823992481922259372942225020499298142283335994286655914063873627371570720580060305619051054638126160472623834282966399691409800911629928589185373581714241", "id": "MD_5823992481922259372942225"} | MD_5823992481922259372942225 | 2025-04-16T20:03:53 | 5897167108749167298292051308057999503553055926891798892913846655302215635307544289063794073618085685487527479596743472093995370847457093641228951281832948 | PO_5897167108749167298292051 | null | null | null | [
"unep_v1__trainset_combined-train-xyz_train__index_37367"
]
| [
"DS_14h4rvviya0k_0"
]
| 2024-09-24T16:07:57 | 10054787682492526547045719662906838636389320994941181787529887560781542907128039901774246853139539417663593987796461219384562339251869500597413752558556693 | CO_1005478768249252654704571 | UNEP_v1_2023_train | [
"Keke Song",
"Rui Zhao",
"Jiahui Liu",
"Yanzhou Wang",
"Eric Lindgren",
"Yong Wang",
"Shunda Chen",
"Ke Xu",
"Ting Liang",
"Penghua Ying",
"Nan Xu",
"Zhiqiang Zhao",
"Jiuyang Shi",
"Junjie Wang",
"Shuang Lyu",
"Zezhu Zeng",
"Shirong Liang",
"Haikuan Dong",
"Ligang Sun",
"Yue Chen",
"Zhuhua Zhang",
"Wanlin Guo",
"Ping Qian",
"Jian Sun",
"Paul Erhart",
"Tapio Ala-Nissila",
"Yanjing Su",
"Zheyong Fan"
]
| The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. | [
"Ag",
"Al",
"Au",
"Cr",
"Cu",
"Mg",
"Mo",
"Ni",
"Pb",
"Pd",
"Pt",
"Ta",
"Ti",
"V",
"W",
"Zr"
]
| 16 | 104,959 | 104,799 | 6,840,534 | 0 | 104,959 | 0 | 104,959 | 0 | 104,959 | -395.366738 | 125,464.354707 | 0 | 2024-09-24T12:20:25 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.06446792019453453,
0.0710054215065666,
0.06278340258231302,
0.05986345510452839,
0.06370833037303812,
0.058991739533784934,
0.0552317991548613,
0.06111057996349408,
0.058951684181381164,
0.06162048167584577,
0.061447103398652794,
0.06198931253027907,
0.06737514936699386,
0.0605619385854964,
0.06375642603340616,
0.06713525581482381
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.48550/arXiv.2311.04732', 'source-data': 'https://zenodo.org/doi/10.5281/zenodo.10081676', 'other': None} | 10.60732/23c88dd7 | 8549940910780498611069321638231665630302440520748521262567497929631319228351604770823618686758772092491035519826433487082690439157183738151874482700024507 | DS_14h4rvviya0k_0 | UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_14h4rvviya0k_0 |
Cite this dataset
Song, K., Zhao, R., Liu, J., Wang, Y., Lindgren, E., Wang, Y., Chen, S., Xu, K., Liang, T., Ying, P., Xu, N., Zhao, Z., Shi, J., Wang, J., Lyu, S., Zeng, Z., Liang, S., Dong, H., Sun, L., Chen, Y., Zhang, Z., Guo, W., Qian, P., Sun, J., Erhart, P., Ala-Nissila, T., Su, Y., and Fan, Z. UNEP v1 2023 train. ColabFit, 2023. https://doi.org/10.60732/23c88dd7
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_14h4rvviya0k_0
Dataset Name
UNEP v1 2023 train
Description
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun, Paul Erhart, Tapio Ala-Nissila, Yanjing Su, Zheyong Fan
Publication
https://doi.org/10.48550/arXiv.2311.04732
Original data link
https://zenodo.org/doi/10.5281/zenodo.10081676
License
CC-BY-4.0
Number of unique molecular configurations
104799
Number of atoms
6840534
Elements included
Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W, Zr
Properties included
energy, atomic forces, cauchy stress
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