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PO_7041963806912554994767989 | 7041963806912554994767989261746380279892869186394382564760146479237735762379347263235872469703962279442558705610247898160532205919711525531842059797800890 | 2025-04-16T18:47:53 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646522 | [
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PO_7083961377932681452034256 | 7083961377932681452034256048460537361460538982798768443411305001609150490245935060360094288742917632868850846723850628463346217876804673101300567789072299 | 2025-04-16T18:16:20 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646538 | [
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PO_7097726786518988281695360 | 7097726786518988281695360484159785173161650801334844615905316400731924462236259200671501395846481462205381846206312168832715575203190949521408940810701121 | 2025-04-16T16:31:56 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646721 | [
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PO_7106803082592867891139330 | 7106803082592867891139330043269146939532096017632018713452471873555750636383148923272516619152387751344723806872908481712094986564801102090932285354138830 | 2025-04-16T15:40:09 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644589 | [
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PO_7121139133355022187152161 | 7121139133355022187152161416303828537606660056697709989891775025611526989265883415397078551872720564959414322191318284150650870173626169793397712103827009 | 2025-04-16T20:58:52 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645735 | [
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PO_1261934080511601878415711 | 12619340805116018784157116492807469398879474220541226740878945907208257198985631713657864153459760398606986637353494129418024412515468488241320914634409905 | 2025-04-16T16:07:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64708 | [
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PO_1260668073122243950728192 | 12606680731222439507281925000524028973485136441035540687085372331115419833340294461949361728131590289973800190821140114802710716776496402030112360819457956 | 2025-04-16T16:20:57 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644834 | [
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PO_7142097446269884368222720 | 7142097446269884368222720803207227393023493783300257893824281413499004841778613357510516611053254959878423654757535063227765619955468701825713839929455624 | 2025-04-16T15:42:26 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646592 | [
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PO_7150216774239408072131072 | 71502167742394080721310728490059184778286671145782133240576561043096607957577727122970761050908461333345016599929211196470083321147532091401828419813291 | 2025-04-16T17:52:48 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645585 | [
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12,
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PO_1264818053992331531628902 | 12648180539923315316289025860212333428632543695728326439288591723811355376189476440232481572001328575962586508266122681963290674681638884146936423711938238 | 2025-04-17T17:45:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646094 | [
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12,
12
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1,
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"_392"
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PO_7197393790869254497882561 | 7197393790869254497882561618322752913516204685610825222543544390455806357285491569637083078421860282175902699720134669258952694500268749921959179767982912 | 2025-04-16T20:40:51 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645945 | [
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"Mg"
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1
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12,
12
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1,
1,
1
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"_481"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1269352032927528688348479 | 12693520329275286883484795678471941690618172964359424722181117374879874944471770041130566732379404708759228270281497945037418627911405923523768427893821684 | 2025-04-16T20:56:38 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646643 | [
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[
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[
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12,
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1,
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"_384"
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PO_1272038390767022425896567 | 12720383907670224258965678765611865612849850987038003055436786275895735571753475642131388783507099160731006538639930396920557269586730005145521481449609013 | 2025-04-16T18:03:02 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643289 | [
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[
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1
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12,
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"_385"
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PO_1272410554594817379562419 | 12724105545948173795624195289934875041268248690202653888613094653015416479684715104198268091110571962045615537317690572076416213977429062923660723785697766 | 2025-04-16T18:29:57 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646782 | [
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[
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true,
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12,
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1,
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PO_1273682801341670465620058 | 12736828013416704656200584036485958169762722015013860824380513040783562565535395229186342117324345560175804357548281445954539994956992620060416152877524841 | 2025-04-16T17:47:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644479 | [
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PO_1274040635287440476157787 | 12740406352874404761577879126946585589646471916037848096933067855712019318563206436243330779433874341192873788987238719710824678909814014119166912624191906 | 2025-04-16T21:17:32 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.647353 | [
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12,
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PO_7275596337404176342439202 | 7275596337404176342439202152408506149990283935040051130584293399870350132566076846479763942299101190113850547400986572918550450834452262286236173839903920 | 2025-04-16T17:18:18 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645484 | [
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PO_1277549435456967430490329 | 12775494354569674304903293244120852673772834770962426746945673748700300979811178580190931524317789799112758704560745353769449021071851325670627549427421884 | 2025-04-16T21:14:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643761 | [
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12,
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PO_1278364464769874373849304 | 12783644647698743738493044069275653163310721729191693209163883815132579837302042041886376618006980279954018536723490159533140330825520751908139646998778740 | 2025-04-16T16:04:42 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646562 | [
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[
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"_472"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1278247812334288100306677 | 12782478123342881003066778386666843919883509381606524146892921541789107471709316535983005589370279659085453891366594368970932488894368348529000072299611219 | 2025-04-16T21:13:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645065 | [
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[
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[
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] | [
true,
true,
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"Mg"
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1
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12,
12
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1,
1,
1
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"_86"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7324909966338490302521882 | 7324909966338490302521882673473875835104411337725022877824041686533411670245289113600651042823473565974852853873061060802464332060135910906152771668382656 | 2025-04-16T17:32:29 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644753 | [
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[
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[
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1
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12,
12
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1,
1,
1
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"_461"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7300281938296653285655031 | 730028193829665328565503139913692778804966748097995957970424296760782639864356963933799669013023368231302217792359894542238535460226123192643446107124971 | 2025-04-17T17:45:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645783 | [
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true,
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true
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1
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12,
12
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1,
1,
1
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"_14"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7341914278537530013657854 | 7341914278537530013657854492052416734148256106703259053928262569328198885586457488118136243207716477681454697812405896110205715495361464794363500377154100 | 2025-04-16T18:47:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64369 | [
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[
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12,
12
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1,
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1
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"_476"
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PO_1284346789783446633432129 | 12843467897834466334321291496299286735355977905258193108905614062124374067373775071468746024723377645012910194420131033454937000888261946470661691483385151 | 2025-04-16T21:57:13 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645128 | [
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[
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[
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true,
true,
true
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"Mg"
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1
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12,
12
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1,
1,
1
] | [
"_214"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1284403734918949086488394 | 1284403734918949086488394695341379847650817574389074888191458695020310367504045164527021890247381011648604546164438277943903492686253781568874753535121919 | 2025-04-16T18:34:37 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645015 | [
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[
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[
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[
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] | [
true,
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true
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"Mg"
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1
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12,
12
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1,
1,
1
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"_127"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1285205986870665787624377 | 12852059868706657876243773067320311765455824324442387487204638629026136042307600715589927969694441803590989583003296969302288207381930619367481541416778882 | 2025-04-16T18:34:37 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645656 | [
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[
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[
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[
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] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
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1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
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1
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"_257"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7371771612210694352136699 | 7371771612210694352136699373096779841182760527000849011262544707667367356896500170941140386313049455170293159522147542275473505874583744006752380281975333 | 2025-04-16T16:08:10 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645478 | [
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[
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[
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] | [
true,
true,
true
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1
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12,
12
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1,
1,
1
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PO_7383102347421620576386476 | 7383102347421620576386476218474245132051342736306672761254344215606171842173474998878963006044518393487704871638636515872629715885688686624367061613520038 | 2025-04-16T16:08:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645924 | [
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PO_7384155032854459578794439 | 7384155032854459578794439210489863010782710855351166989874974826963575123516963726980601087295995136332192542978056055850218458050122358511841352310604932 | 2025-04-16T17:06:11 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644175 | [
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PO_1287163826784689958129787 | 12871638267846899581297872010318708059811679316441286013496912507091091284596213591015954109984433226357336998653512546965597272776758338830936862428681107 | 2025-04-16T18:57:59 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646033 | [
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[
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12,
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PO_1291160221678770154253531 | 12911602216787701542535310934302677947664518755442110900030561262885335687253969179518738572996844632898605733855395269664195433308717093145320598833440907 | 2025-04-16T18:43:44 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646392 | [
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[
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[
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PO_7441901068878335158544106 | 7441901068878335158544106551048974696889067478206200838942426256788957179838840794004474144638442011063174383320389741581919327302963915964719357831464225 | 2025-04-16T21:37:17 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645774 | [
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[
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[
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12,
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1,
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"_22"
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PO_7431618383277321241305125 | 7431618383277321241305125578625784730093076289345070114041323192068498815739345633402883286908491205649920676806784509026548873090820899710288926169018196 | 2025-04-16T16:22:12 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645253 | [
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[
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[
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PO_1294458188926919361362931 | 12944581889269193613629318758112602690497056977057904470412379302512211839912991093018924371154098441254966562414033560619607946747840122513795408939864553 | 2025-04-16T17:03:28 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645904 | [
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[
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[
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] | [
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12,
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1,
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"_65"
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PO_1293495740636583702333845 | 12934957406365837023338458877684771299039598698290478879039411534349410362679666954187662267242068611644086422599985171899173241865246757474889256312344476 | 2025-04-16T18:44:19 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646412 | [
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[
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"_33"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1293576360257902484341701 | 12935763602579024843417015139985174974847425034013774012666749946720887420207103184222228852403426175126722476276786996096373545730556757980807830859225715 | 2025-04-16T15:09:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645823 | [
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1,
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"_171"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7507774932898396670921918 | 7507774932898396670921918443243665041040181272736928347398102731961050945889652057366013005832136567194253113684246590113453188345057736981981275871009621 | 2025-04-16T17:31:22 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646021 | [
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[
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] | [
true,
true,
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1
] | [
12,
12
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1,
1,
1
] | [
"_255"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7521604954680240031390057 | 752160495468024003139005791063735087111646726036807032836577236781961470866330640559706022044945796780577857693160598589848903275856513218059512396396083 | 2025-04-16T17:30:41 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646304 | [
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[
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[
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] | [
true,
true,
true
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"Mg"
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1
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12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_312"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7498861062571750550898014 | 7498861062571750550898014472558101882931760970046139475911731069617563151412743730603040458860388181926340744708220138410919450277885600172893824642729749 | 2025-04-16T20:28:56 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645521 | [
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[
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[
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] | [
true,
true,
true
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"Mg"
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1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_441"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1299935222546105717853757 | 12999352225461057178537573430636465807577956131136707920686961438613341586559108927585191921164453284475979847715741851801640267861300980400440014375415892 | 2025-04-16T18:47:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.642436 | [
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[
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[
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[
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] | [
true,
true,
true
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"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_60"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1299542519126208230587397 | 12995425191262082305873973082828552242372529916501229062327851853725471596935699013529731234705836341205039721964049560347970968858319058979596949036048773 | 2025-04-16T16:23:41 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646753 | [
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[
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[
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[
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] | [
true,
true,
true
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"Mg"
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1
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12,
12
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1,
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1
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"_102"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7526539800692543017383786 | 7526539800692543017383786574033061973025151154125258698358612089423208351601068031475489964538846790954828670660971546699492237775226728502637130799167715 | 2025-04-16T17:54:01 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646086 | [
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[
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[
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] | true | null | null | null | null | null | 0.005294 | 0.005294 | null | CO_9887556673015965759777982 | 988755667301596575977798251655822214360024436313254272052971558303678726613610826132936929410819700877004472215953090791400639080443699880972480419015541 | 13257012643080200930775708554572739134531849251099301688192504211008718404373516689780590387285170655496577261368918328262970523656642051405856787787097829 | [
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[
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[
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] | [
true,
true,
true
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"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_250"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_7583762688096115541648189 | 7583762688096115541648189677317079504380272048584688151398723332768508990508122330552866147907298625944897488906460036040688898822820502497835453835914273 | 2025-04-16T16:44:56 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645711 | [
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[
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] | true | null | null | null | null | null | 0.00985 | 0.00985 | null | CO_2579670030584025308263244 | 2579670030584025308263244597170506301957267616325034498883603763186278067739632772901496413182874437729344315825601759895841745882661836207295160482573237 | 10425938167771733945648875630714736925176769547231458547666026164118229939514751981194390871691279126593926753511143454054789337057968451671584447761057017 | [
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[
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[
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] | [
true,
true,
true
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"Mg"
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1
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12,
12
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1,
1,
1
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PO_7589954742363443827098500 | 7589954742363443827098500604119869918498308536645608633803918034976572328731572924114896113407139363111333175608098562344088086124762488035352181126778704 | 2025-04-17T17:45:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645342 | [
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PO_1308885797972554734965571 | 13088857979725547349655716496943638178680502047036608102703272271655906881167699961728584958400825523751479392148293104652591883431919714416109177204141702 | 2025-04-16T17:35:02 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643686 | [
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PO_1306177191795372257244490 | 13061771917953722572444901509952163577602971234724134311923009703980217912623561387278326592916691763349410946212627948406674658034677225274712238074745796 | 2025-04-16T18:44:52 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64528 | [
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PO_1306048602930564017450496 | 13060486029305640174504963854022871738426421405023850943268399663629736651705004566301950791527186231819941720960429219338827596370652852507326230426312760 | 2025-04-16T21:57:13 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646835 | [
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12,
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PO_1306588003166472852568487 | 13065880031664728525684870973087193664565171332405607450843806081470211864163257027001866887105199815994160104662332854940959809369676258653791324508847619 | 2025-04-16T15:41:55 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645656 | [
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12,
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1,
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PO_7613296563845870614685659 | 7613296563845870614685659880469811505732698369003227587262440221825245152807269330261309976285675539115482847609948372198686023882053597755064341244217225 | 2025-04-16T20:11:06 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645799 | [
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PO_7613985876769497981577580 | 7613985876769497981577580390949914285095934638079946180548122872853426961133983900745284584884928457527785963209868460295266302517869924663585931031409994 | 2025-04-16T21:14:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.641737 | [
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"_216"
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PO_7627290698136948898294703 | 7627290698136948898294703198653904034562962265534372524432840633424952846659741357786159970180321219728679406737736728564088571660344337509563877942475097 | 2025-04-16T18:49:22 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646399 | [
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[
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PO_7629327805331533001875500 | 7629327805331533001875500994927565825351168876060127679837236472965545938399471916970325083060140996524030646514589438556226365947073138419876470298243753 | 2025-04-16T21:13:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644681 | [
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PO_1314280720668596494597399 | 13142807206685964945973991670780389813537116556452710682777463465974573496874312518625880758308650492237993402067360596159581121411693062089578227675603919 | 2025-04-16T21:43:25 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645781 | [
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PO_1318199803448627911105390 | 13181998034486279111053904461591600421515827138957865035786145212260497251752148842509676015329727942494922236327793373940790180355150672153498746628454391 | 2025-04-16T20:38:45 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646284 | [
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PO_7757459825856625961034733 | 7757459825856625961034733305458302599282414425880818884879654941797051800302274551592994762623614335377970956374626340843298381894990855210649491975440644 | 2025-04-16T16:31:56 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645992 | [
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PO_7759506822472959420974305 | 7759506822472959420974305411700641047116276802455502916112229837603752189935930945814472785531596415469071241610016117439759892185644685700094578754134469 | 2025-04-16T20:58:52 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64496 | [
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PO_7765510436719606286293506 | 7765510436719606286293506525988818432760997028076377871395626773950796265050137312704143796363748450464405307464831092663554223702966110859504222795831021 | 2025-04-16T21:43:16 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645552 | [
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PO_1328074360895885515156803 | 13280743608958855151568035714569728537586884357011154979002575984433530371652105834948464211236743951286689047888292819959303281640415559671667629085566984 | 2025-04-16T15:45:35 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645092 | [
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12,
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PO_1326290993123845765250789 | 13262909931238457652507894790210482783510333596461899110560375724070951035236316353536648789240029417378347760054304538345721083020270399976540727305481756 | 2025-04-16T21:27:46 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.647065 | [
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12,
12
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1,
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"_42"
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PO_1326682227531667974641693 | 13266822275316679746416939582682510392189027089311130073667658070547204510215606580304751550910009910847549628233531681336874497444197900388187149805342086 | 2025-04-16T21:28:46 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644974 | [
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12,
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1,
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"_39"
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PO_7831239028761864211283465 | 7831239028761864211283465128625884266462379752254085168720968182538150329423602867258384280978350753137999309211085796848846334221376778717538744341119869 | 2025-04-16T15:44:09 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645909 | [
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[
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[
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12,
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"_251"
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PO_7836303116167042775998555 | 7836303116167042775998555010953981843580675337450463850052766469672210381252117705136557934361146487860915078273335278137275290818823473533715323824258038 | 2025-04-16T22:03:29 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646032 | [
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[
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] | [
true,
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1
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12,
12
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1,
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"_397"
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PO_1329748642643293344720229 | 13297486426432933447202299511092396281734291278656798583792453476378451204781321533651383759113879287075385921125024505469164015974106735905852534510447535 | 2025-04-16T21:14:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.647115 | [
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[
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] | [
true,
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12,
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1,
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PO_1329971032225573807046258 | 13299710322255738070462582612473999618632594314776254702198027251328895933825950512292478986969713158705888940241127628625025270919275973109178130829919466 | 2025-04-16T21:12:44 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644764 | [
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PO_1330214529642716129862550 | 13302145296427161298625504616295404044179750082463509855417651079216665386280888812627929336236913482308220460747903657293541941311430548610644220960067861 | 2025-04-16T20:04:51 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646191 | [
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PO_1333891944273805365002663 | 13338919442738053650026632187500895294813845048880497281266691552392824152376254053022542110192321086663555245050464137410546919419876004907090756932379177 | 2025-04-16T20:46:05 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646131 | [
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12,
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PO_1334907376149870129962614 | 13349073761498701299626149545205402527706526653186788186893907434034979372709386983091236461631519786147574532620311078909236341544353095472237208468195865 | 2025-04-16T20:32:44 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645344 | [
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[
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12,
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1,
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"_316"
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PO_1338557791445298394202426 | 13385577914452983942024267751986711104088080386316979839635728281369149115656770945309626916068288169388504826648176130032591018933251528989788735328047866 | 2025-04-16T18:21:24 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645286 | [
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12,
12
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1,
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1
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"_376"
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PO_7900560788587232711437121 | 7900560788587232711437121993178160453695219272987771717905225547311684571029944252871924661278214722678183808490072033705336761881531727506325265434685536 | 2025-04-17T17:56:16 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646742 | [
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12,
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1,
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"_304"
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PO_7937411957237647144215221 | 7937411957237647144215221219186569658197345112589752712348934867566127927542968748721058175767258332403728933563358447431059033873548663751949480156721633 | 2025-04-16T21:29:37 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645213 | [
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[
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[
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] | [
true,
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"Mg"
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1
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12,
12
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1,
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"_433"
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PO_7944265676650861208325301 | 7944265676650861208325301387781932013606555515536759069402867437127019928883976318922905109190734617962285355373332441753262647783652657523235170082608264 | 2025-04-16T17:50:00 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644804 | [
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[
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12,
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PO_7927873457554204871746754 | 7927873457554204871746754770619359871315942506713259996522310205885570253993398527202734277189064483518749186246728576345081911527874912293177314847185210 | 2025-04-16T20:48:59 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644276 | [
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PO_7984358839397285708300203 | 7984358839397285708300203234274622027321513971892871280105939337381114347616756074925492592086761406820126717947373160122083976071207923709338107520892732 | 2025-04-16T16:45:12 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644936 | [
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PO_1373930774457032011446088 | 1373930774457032011446088024888312918913673694260462741015066993002388260538354774741768879814337303319462841660039627318805479742305560027392455706327359 | 2025-04-16T18:33:20 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646005 | [
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PO_7979401141851139548983956 | 7979401141851139548983956810866584498445388275360556095606197931541050662771680119250911803094939659553327089882252829345584380679192617069390091926576395 | 2025-04-16T21:38:17 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645119 | [
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PO_1407239392053780831536740 | 140723939205378083153674064698516774985649410619684004675360601057770648289118142997934454322894493173174205706373782841926993774073197147933487974112775 | 2025-04-16T17:27:48 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645437 | [
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12,
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1,
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PO_1438268085863297813959987 | 1438268085863297813959987016659388187458522699471279909903366531802113443371574998298715191481464935387106929477372705891743212927274160489835666789929530 | 2025-04-16T17:33:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64395 | [
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PO_8082617261086097294665034 | 8082617261086097294665034542377314306707116714739177688699249652163694086194234010865011282227800342440471052529506154557986904945603812526919670610718802 | 2025-04-16T16:20:59 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.642649 | [
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PO_1496461226059100100145132 | 1496461226059100100145132831743623773514701672208786993315808352361513072930306223029631235150353785120599171751956551536311698985218857557847793848061761 | 2025-04-16T21:37:22 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645741 | [
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PO_1523987523945641772774210 | 1523987523945641772774210287124174358943118098811074588362203485407334747588527403506800087014899381588520357944807334301794435510091037240358855753287370 | 2025-04-16T18:49:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64566 | [
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PO_1524600294348511036045217 | 15246002943485110360452173083597899237655654369112681199673642703011404371352395948801272887626024969175838613641548860681412571683697501178010503871977 | 2025-04-16T15:44:12 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644981 | [
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PO_8123642567099836958358333 | 8123642567099836958358333094624229495798537901559398155438179578642193111979908591127441835025033955942608099047980675626096292383302279965924348902264112 | 2025-04-16T21:38:17 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645912 | [
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PO_1562275485538286550261741 | 1562275485538286550261741399056750103160093379220046395299744080434669443058311980435549395911141481522017451830583169074174710061742458939785633938259278 | 2025-04-16T21:51:00 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645425 | [
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"_139"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1568170250260785895222844 | 156817025026078589522284441881893653780850491918668367955984709170402492621571190121855092364909538198921029277127947293763700405296207871697643316830820 | 2025-04-16T21:09:01 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644593 | [
[
-0.01054,
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[
0.01054,
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0.00162
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[
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[
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[
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] | true | null | null | null | null | null | 0.010842 | 0.010842 | null | CO_4900625501840863375492555 | 490062550184086337549255520369058972679970944449113584544440034412147952971227572060433652481618415782774730903412892913062776078230905483531572546703653 | 12997262028396639574542791216797124138064088314937547636472476721575435003856701389587125676743231578896717185712129365477901119764030996722784508381719083 | [
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[
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[
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[
0,
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0
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[
1.58870533,
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] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_327"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1566158589448714283385796 | 1566158589448714283385796834317921567778069791564859843260559953281202489704628824111914334667516279914656752409759415234285852729417778929966240992391942 | 2025-04-16T15:44:28 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.642928 | [
[
0.00205,
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-0.00051
],
[
-0.00205,
0.00669,
0.00051
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[
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[
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0.038518244142994346
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[
-0.016597347131845023,
0.038518244142994346,
-0.23330804776799613
]
] | true | null | null | null | null | null | 0.007016 | 0.007016 | null | CO_2429421202958906254775406 | 242942120295890625477540666153316177319826623330555086083558308711912544933698280127413396021145491333967153889918009490242269113473731732774112841825038 | 7568511292372698069783837531385901433511904305577704609962032680232357582332828173662363651845122681945359857925539867488217006648485706657659554577974981 | [
[
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[
1.607095,
2.811267,
-0.010357
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[
0.003198,
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5.220032
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[
0,
0,
0
],
[
1.607628,
0.93062821,
2.61001599
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_151"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_1574220400246467392915654 | 1574220400246467392915654434830018531936232227691401908584006583415525497069399061030628710845495306482663256379788527468647456530595256946341678412260248 | 2025-04-16T16:07:46 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645402 | [
[
0.00432,
-0.00527,
-0.00035
],
[
-0.00432,
0.00527,
0.00035
]
] | [
[
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[
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0.13298383238674993,
0.025320057929583386
],
[
-0.030711609127103977,
0.025320057929583386,
0.2138298802139132
]
] | true | null | null | null | null | null | 0.006823 | 0.006823 | null | CO_9741737810891495998123908 | 9741737810891495998123908509205709947486932636991867110825024059360862010213656489286818563337285583297429717319674898147759723879662227146479178243394901 | 2615067260452855159909059495478618665685412987089205706105492512835714751309021582872066159902748337012861041406851485376491109702883081840025048824515381 | [
[
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[
1.587906,
2.766952,
0
],
[
0.004797,
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5.137174
]
] | [
[
0,
0,
0
],
[
1.58817217,
0.92185767,
2.57376566
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_281"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_8173862756440044391760558 | 8173862756440044391760558056419785807668084358122790203217329085294960869289397075845762152087666705356506251460676617207677043385838833773226128154574501 | 2025-04-16T18:40:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644107 | [
[
0.00142,
-0.00849,
0.00048
],
[
-0.00142,
0.00849,
-0.00048
]
] | [
[
0.316035431421198,
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[
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0.1723367209471541,
-0.05242420514213331
],
[
-0.04195479154644775,
-0.05242420514213331,
0.22245184186271097
]
] | true | null | null | null | null | null | 0.008621 | 0.008621 | null | CO_4214849237566543545829215 | 4214849237566543545829215747671874180408750464555805681446252003374662264339487443650818489279154354466150923468186355278003462334143924802996662958347796 | 13234002621383949500063365687277392891656768171299143518209634316733561158154614063941941121898346908602947379374817042653608769055819260140781549118665896 | [
[
1.575113,
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[
1.578311,
2.761412,
0.025893
],
[
0.006396,
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5.147532
]
] | [
[
0,
0,
0
],
[
1.580443,
0.93062784,
2.58930168
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_88"
] | null | data/MD/4357/MD_1024398629573454165794357.json | data/MD/5367/MD_6927625973489867619285367.json | null | {"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"} | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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