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PO_1002645523792158752401091 | 10026455237921587524010916661434827338301586668509847006033807438032123197799640687212702238857062764859183291269154066445842734061125675004782097618558760 | 2025-04-16T20:40:07 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64566 | [
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PO_4950293254806913681239420 | 4950293254806913681239420850432584803001037043728308352812873195181301686376867008447031150830968905388479108015447050191805067180329559130579943398623431 | 2025-04-16T22:04:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646983 | [
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PO_1008111521034160096570215 | 10081115210341600965702158732918141426174637913192439885085440549075863343810460839057597996987163692603990537577860458689371855637864284268760062771967396 | 2025-04-16T16:52:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645618 | [
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PO_4976287917176442590642641 | 4976287917176442590642641857176493734019347460312872593326596945055964207182210211166767006096416547735118211436904877830426665696738837887226351423323952 | 2025-04-16T20:03:53 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646313 | [
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PO_4465656693068238015251331 | 4465656693068238015251331760662144587350840250303569597441252039605395000775572786747023814320087519989254227558327593516406806479591135224951263672086417 | 2025-04-16T16:09:45 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646153 | [
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PO_1011070329864821849676826 | 1011070329864821849676826583733354003621762155883467905496020601811277682072820099902815888157153987732822415076696800307164840646258822110641301672737827 | 2025-04-16T21:04:12 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645812 | [
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PO_4454132668648008903125116 | 4454132668648008903125116063019339043322252600807598264010025780834016448198515518941183436556466524026297768620280144218133661788514263799529893259366840 | 2025-04-16T16:32:15 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646165 | [
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PO_4456994985206539725520253 | 4456994985206539725520253076840071984131582924210349246208294938577286948255591067781088839917050236754698755432272783369072796988791040639824159153732816 | 2025-04-16T21:38:17 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644965 | [
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PO_1013984166073770546920959 | 10139841660737705469209590353565621488067385342394657347614059726087451307367752795987364260350708638617090823323159626927208438957526914883572303264468534 | 2025-04-16T21:30:02 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64579 | [
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PO_1014277218245071251647300 | 10142772182450712516473007830780110685421423315904254775917438976682549923590083381571886444587824398707375632366335903248701655564221923374600130767501407 | 2025-04-16T16:45:25 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643508 | [
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PO_1050790748368532293228678 | 10507907483685322932286780332404645916516170956855907660008518206566365225371035170002839311536697388496204084039274459801710641051613027170141583912451263 | 2025-04-17T18:26:41 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646559 | [
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12,
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"_122"
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PO_1051199190900926842536883 | 10511991909009268425368837850435265447596922918782938935848072172205734126740639980560982744619678027694335235204240813845258214426989457909121354717333071 | 2025-04-17T17:35:57 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645659 | [
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12,
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PO_4568152938442777879401160 | 4568152938442777879401160565399817796901185494088757687651600970178095673563624378155771696096645193427648974293697327571195739527348884962778167006431899 | 2025-04-16T20:04:32 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643247 | [
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[
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PO_1056071603439027536286354 | 10560716034390275362863548519738550136073417580229546067082281975743540522367303156501406545591669519082330602658816436041575606217784613880740895137303575 | 2025-04-16T20:28:34 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643971 | [
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PO_1057014852278552513205176 | 10570148522785525132051769687470931469180175132032149273039899889628412105360488599107364119234855160814382707641592695635389446849556903987697828206537113 | 2025-04-16T20:11:06 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64384 | [
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PO_4736848993814689917810363 | 4736848993814689917810363626228021405552547155650810389789651492497181200381361487912036561780464296309080533846042118754171658365823288236568379939657069 | 2025-04-16T15:14:02 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64548 | [
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PO_1066679160798911583360225 | 10666791607989115833602253862042125542921407701367823756280703465575198971434488406638907448450287927626407909341280558985659322217981087387987844532525400 | 2025-04-16T18:23:00 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646577 | [
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PO_1067120108036759034579430 | 10671201080367590345794308389288947429156834765619603719720682355783525582299709075689084258101136208762321762447833234417797071424509132217758905042787915 | 2025-04-16T20:58:52 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644617 | [
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PO_1025697341686315724043918 | 10256973416863157240439182303799325218142804947695760585527666952571808084024647304487246680382609307108861940406246490244376571041188800475271517626732306 | 2025-04-16T15:45:08 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643777 | [
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[
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PO_1068193713810289540095204 | 1068193713810289540095204483924229189858492567184000594987477205221026417919052024464575819784032208478998321287765715224795919445487405706320333924570830 | 2025-04-17T17:45:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646224 | [
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PO_1026558799905698199446066 | 10265587999056981994460661640617056039137183594212192929748114047095925538219098373019780822052872523218311229496695611052093972735291656355765453424552534 | 2025-04-16T17:31:19 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644924 | [
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12,
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PO_5059373392516039327218026 | 505937339251603932721802650035335221749391463287017621374012703447959682257684700487529841103260746601270776491397947193208554034498596034318497939500298 | 2025-04-16T19:49:43 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645915 | [
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12,
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1,
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PO_5090302883887071362277313 | 5090302883887071362277313292772532710975182539197240338257890270511790667466972068346099267633817844340646785457257297881565946699029950284813677541634812 | 2025-04-17T17:56:16 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646072 | [
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[
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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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"_299"
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PO_5086442990181018841536548 | 508644299018101884153654864864934897146105931449438803247069900353111439597565046554640995789392569590844008714900903604520975951692828786833556147644370 | 2025-04-16T15:09:28 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644824 | [
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[
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12,
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PO_1029829837381285919960766 | 10298298373812859199607661063259427057963080700867599520742608548755025262122915843207766004929559131103169835977172932706230286461225361745715204062065025 | 2025-04-16T21:13:40 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645348 | [
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[
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12,
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"_378"
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PO_5120882693126594329131539 | 5120882693126594329131539482735483849748831218891367216484733076879337609863202084522134562672713175317480066932548062665579826711271818228206468655118347 | 2025-04-16T21:52:07 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645904 | [
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[
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true,
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12,
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] | 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_1080924161636483586732603 | 1080924161636483586732603973630798926182913069641352668072104175243655555572986301940471430808226131633347425996665833560336563945686737883851141582356872 | 2025-04-16T17:27:48 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645424 | [
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PO_1081480715187256000069906 | 10814807151872560000699060151097023770101412438445329463924323355324576528089540535676874344560435193815082303616703054141589233527298385369326070168117424 | 2025-04-16T17:03:14 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645881 | [
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"_43"
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PO_1081438722567896225113853 | 10814387225678962251138537609982699798053873317079698362027355686770473088233978962581539884709960415047706929841023153051198123634216585774781405441034686 | 2025-04-16T17:07:03 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646382 | [
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12,
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PO_5168115692639054108859300 | 5168115692639054108859300230143685440118404451352454545854500715001038054373970837392671326508181506431399674553442206077344463835752211956050748666595064 | 2025-04-16T20:16:22 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643196 | [
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12,
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"_143"
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PO_1084666677537309306503967 | 10846666775373093065039675931514852939528366752952078843212580737421302203526512589677100635865273815665807935314338985550850057284756963970256463903571100 | 2025-04-16T15:43:54 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644799 | [
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[
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12,
12
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1,
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1
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"_313"
] | 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_5229193046502080940805115 | 5229193046502080940805115746564574943214520896749653983234397501513255650905631963875121577744064736155106100619658961153090499097018513429940458075868633 | 2025-04-16T19:56:37 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.642912 | [
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"_325"
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PO_5238808855239669342727832 | 5238808855239669342727832470287220805222389470222285930970365357604677861995802123051040964943090725978538332941863582029770984200920050234255950618889232 | 2025-04-16T17:13:10 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645051 | [
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"Mg"
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12,
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"_157"
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PO_1088248713906156483944480 | 10882487139061564839444801480672739274622265517169218954557558389102754637138930533306162851768744482272979681298203343447511074875746143327942875630140079 | 2025-04-16T15:14:03 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644985 | [
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[
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12,
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PO_5295223828492395346015028 | 5295223828492395346015028343707093552736155183110717513977485722413097553715132736046701696621655509421221543096875290476463864436772277897731361653491383 | 2025-04-16T21:44:51 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64598 | [
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PO_1090458758032970179530896 | 10904587580329701795308969720914034360559405616257963620467755766212674368771776124300431314831936733955835890009683822089538357581421677225261683612008456 | 2025-04-16T20:26:39 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646001 | [
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PO_1091433390055899072769774 | 10914333900558990727697742742402189067553686844697777672796387260245634061288904378214325848473581668550974168958462069746537496255359102447891680968623072 | 2025-04-16T18:52:09 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644993 | [
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PO_5297728646235405337900626 | 5297728646235405337900626099910447306435570792941619862751282758169953658577470162983993360265333343641340945891711708029766851717300115406638030758375351 | 2025-04-16T15:42:56 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644938 | [
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PO_5303170010568501661998225 | 5303170010568501661998225389079337916883471167738224940477293996038784779220863808972896701337768124487252752212487443180212398277892308557295450740514831 | 2025-04-16T18:04:50 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644324 | [
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PO_1093148989093083732217320 | 10931489890930837322173208451733270272978124827813369911864875230572747184426411624102930592554208505093495849050729313729837118279362469369356132177971171 | 2025-04-16T16:59:46 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645604 | [
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PO_1037388451770003683718581 | 10373884517700036837185818582423570731574063943838936623070972526999144564343491088520654019976259557868027318842494284153882658862235769538026846422852295 | 2025-04-16T17:29:14 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645715 | [
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PO_1093925698205696383342970 | 10939256982056963833429708966409326599534796492018679875813380199177525490921034703421528500144351972427465317521232855547746160899563264985429632649539114 | 2025-04-16T18:08:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645478 | [
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PO_5340250507036056880520420 | 5340250507036056880520420464456737184742446933808048179196331933551366628083702337632347997003944843688713939184371074789644385714036046952663656519601048 | 2025-04-17T18:26:41 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646187 | [
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PO_1037472359273486572615615 | 10374723592734865726156153350518213191405730058106661787336321819502833717145777116176143337495929469299607181894493093386133552107453633238265160064834210 | 2025-04-16T20:47:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646676 | [
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PO_5355324716711941523097992 | 535532471671194152309799269144471869680690405239472492606482825760207433302448103521646095021222946902269094505095395687177300940309183781598984278045894 | 2025-04-16T15:44:28 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644802 | [
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12,
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PO_1096066756170238605419681 | 10960667561702386054196812088804949620988397456172975477616954844538848380871476268486790019341047714132056995035321275577868504474772411703556536590011148 | 2025-04-16T21:43:25 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644698 | [
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PO_1095498071690973820331782 | 10954980716909738203317823258270827471681373287691159484524587672451146186784835521203942787206528015940813968293335450005197409025975373999815587639551432 | 2025-04-16T20:15:53 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644906 | [
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12,
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1,
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PO_1038662198104130877830708 | 1038662198104130877830708727660718546326468130418024660625215271197712769710818510840305156583457220527654032992835224619551031183516848174419801528179657 | 2025-04-16T22:03:29 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646494 | [
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[
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PO_1039266547666097153799710 | 10392665476660971537997109617513628012644727919287712568661650651396478415794067736017688421194380619235926066791988050185112106774442359707212520509849015 | 2025-04-16T18:59:47 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.644934 | [
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"_35"
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PO_5404348326492549606735906 | 5404348326492549606735906811678776430946191467404513262275204074935370178803008547984202803451430932679172801357281152227913053602512856907733567505356457 | 2025-04-16T20:59:49 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645162 | [
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"_212"
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PO_5413495749125760860001064 | 5413495749125760860001064379994582975160316730589780800386584135044815073799084407028822568425452213476446168479270792565864949367587869944637067664420574 | 2025-04-16T16:08:27 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.6448 | [
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"_350"
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PO_1099730491650329931746953 | 10997304916503299317469532970012425138292330588457698121147258666693908145668101476816170464269627823146208143239438188183116009023203777998823674596700747 | 2025-04-16T17:55:11 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643392 | [
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12,
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1,
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"_104"
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PO_1042185451153378052050613 | 10421854511533780520506137610835638490208452545893946903483378229761961972896658464591125977726203974824580420339389178987428933308199999613225491948895027 | 2025-04-16T21:12:41 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645212 | [
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[
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"_324"
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PO_5475040779432360516143799 | 5475040779432360516143799394758145923188326141184679221510527745026219184040665608886566378532230551972159523359760181546876468171876275487036513046797006 | 2025-04-16T20:39:54 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.647061 | [
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12,
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1,
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"_394"
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PO_1101692992463218079162337 | 11016929924632180791623377766636155353804186078216801242186518917454624688316816501855088565920996139618010658591551339697731991934600044910475317844121781 | 2025-04-16T20:04:36 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645037 | [
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PO_5464304178983286276770968 | 5464304178983286276770968315809073603466390712039334374710997907983875647852846780883895322725393664060265891417585484095038173244011778395627606246203668 | 2025-04-16T19:56:48 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64493 | [
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PO_5461904964850782375643423 | 5461904964850782375643423622024825721197400298479314353637798572037319214440078831349206199964383478594787860157680900452631975299621158447568129012144167 | 2025-04-16T21:22:14 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646245 | [
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PO_5486054033913376431257743 | 5486054033913376431257743493804918221396518747096903722050839616242078730031613032040842353765128251112930323055085314197809840943961663213680456803694597 | 2025-04-16T18:28:43 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646282 | [
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PO_5484051596635203274823424 | 5484051596635203274823424932885010610070922424844560709288282582088080139342759938161536983542854655959513457734522224218635546391371065931159222842980537 | 2025-04-16T17:11:15 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645345 | [
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12,
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PO_1044267929529975773880302 | 1044267929529975773880302921097335157220522298768464087081251439409795207202056192692636581851172983204885836825611638032515399004708792527453882971490104 | 2025-04-16T16:30:52 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646226 | [
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12,
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1,
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PO_1046995957782058744251645 | 10469959577820587442516458680882722805437826279048265737693728953733138668762614277673301885998172448403051181551813407392178548869982841234693940641421438 | 2025-04-17T18:48:22 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.645107 | [
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PO_5575120027209510138292795 | 5575120027209510138292795736150531840086839908336730863262722186360961498272589233516597725200013424324280659043700258621747094552763615702659619093887966 | 2025-04-16T17:33:30 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643647 | [
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1
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12,
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1,
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"_235"
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PO_5576243336549981115107961 | 5576243336549981115107961377145230358654204368266329713896959346193241777249001650793463582058340938702138675250258551593376770730035833895182249404276010 | 2025-04-16T15:44:31 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64595 | [
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[
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"_352"
] | 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_5588140773119573102122659 | 5588140773119573102122659636517687908380660597590128985215885582398901615207796837466119155825706707503531155659118392179535203238940369652351763920847086 | 2025-04-16T18:27:12 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.646388 | [
[
-0.00659,
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0.00073
],
[
0.00659,
0.00122,
-0.00073
]
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[
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],
[
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],
[
-0.0873644309934573,
-0.03703985733173916,
-0.026531927857595405
]
] | true | null | null | null | null | null | 0.006742 | 0.006742 | null | CO_2501830396224470885258427 | 250183039622447088525842775039862406545001951610855389215075070137285402304303949227276895347946284128104186016407876636691263300313927595415068578185412 | 9595067418209899251726610212077455542106493455508272790190524038668730612835886035139832628349370873659107337621827267752533763393970773074953035989370773 | [
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[
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],
[
0.014392,
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]
] | [
[
0,
0,
0
],
[
1.60309733,
0.92093468,
2.62209901
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_291"
] | 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_5588843300357529349177503 | 5588843300357529349177503382554627547379797863444566020558394424308370383749289851675120730598274126642503546525188340247412656843791810104663513939689484 | 2025-04-17T17:35:57 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.643455 | [
[
-0.01457,
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],
[
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[
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],
[
-0.001973241161394906,
-0.07506443914406713,
-0.2011634896084183
]
] | true | null | null | null | null | null | 0.019549 | 0.019549 | null | CO_1057624200189344369604215 | 10576242001893443696042154893642234401048132861318583957123180470681473917354777469129762657428537836463740615079488245191513707946585929755484419328151939 | 2029382413870519487238848345075872038277763981245815994585098666550461563724040444532404755597319338009031967891087297222375975952913392290643282081424320 | [
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],
[
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],
[
0,
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]
] | [
[
0,
0,
0
],
[
1.58204232,
0.9287817,
2.62555185
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_21"
] | 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_1104102125305419640207747 | 11041021253054196402077475475106516493929146052947025316885471061020968343066729190563346689398138323216117385823159991282607828889841332364160906304612597 | 2025-04-16T18:59:11 | DS_oqqwzogut1on_0 | 1 | CASTEP | DFT | -3,380.64485 | [
[
0.00875,
-0.00029,
-0.0017
],
[
-0.00875,
0.00029,
0.0017
]
] | [
[
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],
[
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0.0001370996335614708
],
[
-0.13018256903046377,
0.0001370996335614708,
-0.08552229154266079
]
] | true | null | null | null | null | null | 0.008918 | 0.008918 | null | CO_3594859154078329722582902 | 3594859154078329722582902293461859171342001868148899157613056613549709506271958408828050909247991500987020407347202128085196996226496931438672247911018132 | 8184974040717596258209125178178400428922346135659495834646970832204969762529078002559673743262756520794435374751608910043376841732123322540281371339599229 | [
[
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],
[
1.608694,
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0.03625
],
[
0.022387,
0,
5.209675
]
] | [
[
0,
0,
0
],
[
1.61455717,
0.93432117,
2.6410875
]
] | [
true,
true,
true
] | Mg2 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"_231"
] | 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"} |
End of preview. Expand in Data Studio
Cite this dataset
Allen, C., and Bartok, A. P. NDSC TUT 2022. ColabFit, 2023. https://doi.org/10.60732/965983d1
Cite this dataset
Allen, C., and Bartok, A. P. NDSC TUT 2022. ColabFit, 2023. https://doi.org/10.60732/965983d1This 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_oqqwzogut1on_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NDSC TUT 2022
Description
500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.
Dataset authors
Connor Allen, Albert P. Bartok
Publication
https://doi.org/10.1038/s42256-024-00956-x
Original data link
https://github.com/ConnorSA/ndsc_tut
License
CC-BY-4.0
Number of unique molecular configurations
500
Number of atoms
1000
Elements included
Mg
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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