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true
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40,
52,
52
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true,
true
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0.5
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40,
8,
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PO_5786551599467843695891900 | 5786551599467843695891900324254697644774891938360000982363339622812232549334891239065720486328591368835990389757680741628267679998449487862819028522137216 | 2025-04-16T21:12:08 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.398168 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_9270333988488432756209961 | 9270333988488432756209961494631861504083084353851643975742523660177946847471544636140021991400491037001376029782702490698635532768656932836729495491827551 | 1769125027060390899246196829924091176743400639137215742497498152910339502378488027133513562663427839244237327415206474886624110794516244294886492832395725 | [
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[
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true,
true,
true
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"Cr",
"I"
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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24,
35,
53
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0
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PO_5784574866293786097819801 | 5784574866293786097819801757257004178584163485375529627791193542077528493524400247479391127526283178868828877093845139567145163740399544553372572507687743 | 2025-04-16T17:49:49 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -11.890857 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_4731237847061642461030294 | 473123784706164246103029498165339057557666213421925166069887174573649609204392951135253621433061601110457359894165248200905019899845225336491909486061487 | 3151504187837988216360357728904505894161166683326801912620029282762810196632430775843893773263056785896562052459556656479856507390680214378403245224184617 | [
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[
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1.8353826690853638,
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true,
true
] | F2Pd2 | FPd | AB | [
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0.5,
0.5
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9,
9,
46,
46
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0,
0,
0
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PO_1126560970615162321378904 | 1126560970615162321378904184703117102685324764761488937212051355662749004451898181665296558061401163685821379157391755246624166359166624824738988053109146 | 2025-04-16T15:40:09 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -22.346104 | [] | [] | null | 0.353678 | unknown | null | null | null | null | null | null | CO_2928386426992263592152204 | 2928386426992263592152204287575043784409137653174186987438995428429826094558960150820078197730103537951166813113824981606223086475062918333143199062527544 | 6290042602274763810942724151442054578047388638052761003451082970124545513464304278687862336841106757962457001378591944755216447226198146637617196324117506 | [
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true,
true
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0.2,
0.4
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83,
34,
83,
34,
16
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0
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PO_1128633771128835970257965 | 11286337711288359702579655284468524238562662217075778416411895737730767421303575409861465273238061997075834773993326210038316567315666905356800245401844150 | 2025-04-17T18:06:06 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -7.73296 | [] | [] | null | 1.473578 | unknown | null | null | null | null | null | null | CO_6012933520658378938396939 | 6012933520658378938396939096736187755272356008486699658768380158912150347404157595362314364103075731725601115108850498771524503196297616587495566096686660 | 869265335595989803334497867025216965517792728498864537820251864925383652607334717670642393462784876145102252224116059126786605616782930094920968649259219 | [
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[
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true,
true
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0.5,
0.5
] | [
32,
52
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0,
0,
0
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true,
true
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0.3333333333333333,
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52,
35
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PO_1127850056864463736000254 | 11278500568644637360002540118208470989907867229543017486627549930836377684804594559897371334936559476023820217684916164777295067645282471356407491683358479 | 2025-04-16T16:49:26 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -9.415978 | [] | [] | null | 1.660823 | unknown | null | null | null | null | null | null | CO_5371528637920826164106802 | 5371528637920826164106802112751176988730438433947947938396638859113994363282402674541285249740507518683252112611754281490897276595559223670218245853325604 | 2025972305052683707011551989723184079452536778748879087158616483709740494418393775485171546315062433628824437456700940836301707632758029997697258727632934 | [
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[
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true,
true
] | Br2Pb | Br2Pb | A2B | [
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0.6666666666666666,
0.3333333333333333
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82,
35,
35
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0
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[
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true,
true
] | F2N2Zr3 | F2N2Zr3 | A3B2C2 | [
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] | [
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40,
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] | CCa2 | CCa2 | A2B | [
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PO_1125755092792032402349683 | 11257550927920324023496830756713813523144650642195856148036206121664829595395363063638084395595487573761075609193545864891363757897081292872132082653360648 | 2025-04-16T17:17:21 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -32.06098 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1089364100898997946950737 | 1089364100898997946950737763257934004635834124745610304116818202150796597891080632824775652819158480278716576681939397892021092312869616885668605299710288 | 9463055654163762956163778732803628096344906603200123516436451364849243642010363699272951028726159748790180801113187171209561067243274606311409604292591505 | [
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true,
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0.3333333333333333
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52,
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true
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8,
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true
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22,
22
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true,
true
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52,
52
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true,
true
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true,
true
] | Cl6Ru2 | Cl3Ru | A3B | [
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0.25
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44,
44,
17,
17,
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true
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true,
true
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0.5
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34,
34,
77,
77
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true,
true
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75,
35,
35
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true,
true
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24,
16,
16
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true,
true
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0.5
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35,
35,
47,
47
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true,
true,
true
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0.5,
0.5
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82,
52,
82,
52
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0
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true,
true
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0.6666666666666666,
0.3333333333333333
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38,
53,
53
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true,
true
] | Br2Ir2 | BrIr | AB | [
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0.5,
0.5
] | [
35,
35,
77,
77
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0,
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0
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true,
true
] | F2Pb | F2Pb | A2B | [
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0.3333333333333333
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82,
9,
9
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true
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6
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true,
true
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true
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45,
45
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true
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true
] | Br4Hf2 | Br2Hf | A2B | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6849/MD_4027762381073237176396849.json | null | {"efermi": -0.44545469920624214, "id": "MD_4027762381073237176396849", "wf": 7.506712160246315, "hash": "402776238107323717639684922155460619670442185018466388442584026990972749944608881337878511834962107933518848828930551263742822336239671955780930525121114"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1137556959656753968692707 | 11375569596567539686927079810024555875154039837417578360777393532852588305387319016281061038207210970606441433293346809848189502375404143149378567967870195 | 2025-04-17T18:37:27 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.834596 | [] | [] | null | 0.04058 | unknown | null | null | null | null | null | null | CO_1089187210497172264054094 | 10891872104971722640540948881505520516096977611656165937501670164813550498024852846535759389223205413867274745460904649640211891191933219906777245145073710 | 2877196704606141530465173417713397243687669510914809771289003085050111320430329989054157998563835797748523190630927104395501693837125191709272057068725055 | [
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10.282186043510833
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[
0.00024865373092212517,
2.334351229070509,
... | [
true,
true,
true
] | Se2Ti2 | SeTi | AB | [
"Se",
"Ti"
] | [
0.5,
0.5
] | [
34,
34,
22,
22
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2464"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/5880/MD_5442757568776827826695880.json | null | {"efermi": -0.5671887352490539, "id": "MD_5442757568776827826695880", "wf": 4.183392674697615, "hash": "5442757568776827826695880798850201118894142246856354631918433745945523461810960077070525397167175365179030051238046199234317826739438201936942525021064824"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1137109582040202744684542 | 11371095820402027446845428946951179107651068482524048551462609657855422437702966354896859628225714618104049249710881121209790428148344748537389762175830113 | 2025-04-17T17:35:57 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -39.832366 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_3823350141577965253452777 | 3823350141577965253452777800686150476900480574069695711173785463948990870830604458571906725468944505111376378958823494160300614985288723164406400519087166 | 7441588614159712351804339019189317355969788587761666109864018128202324601745776754017154446261210471769465210122552605619382437545754885376225493488910191 | [
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[
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3.7292008692105343,
0
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[
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0,
21.341805962036666
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] | [
[
2.162059300062629,
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10.051284897551053
],
[
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1.8646004346052671,
11.290703382911783
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[
2.162059300062629,
1.8646004346052671,
11.249365660804798
],
[
1.5300019028295525e-16,
-3.5766811424358093e-17,
10.0926... | [
true,
true,
true
] | Hf2I2O2 | HfIO | ABC | [
"Hf",
"I",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
72,
72,
8,
8,
53,
53
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1562"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/0539/MD_1315721518639017865480539.json | null | {"efermi": 0.832355966434851, "id": "MD_1315721518639017865480539", "wf": 3.575443672526398, "hash": "13157215186390178654805393191742507282384396285370384892280958204433344780209595137817819620308030065740583404544383951631774891352366148788322365667888614"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1137165454763697363262458 | 11371654547636973632624584651627534549188417948997218734404414030636254412900928748535206426345502911101516467500529663541010547598783903048747843213941486 | 2025-04-16T17:41:42 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.851815 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_2080690564682786332984029 | 2080690564682786332984029532773790945363321032326450169469399360945505901784371356618360711093916500207627502988494017834616471910483533086033466265131889 | 4646472929132273239186027726946723901450988663271258097073822771606554859958470138775608581918287741442462121748294032634642323679733340723193577472321792 | [
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0,
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[
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0
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[
0,
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[
0.00008088896811410078,
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[
1.988159825703698,
1.1506090582987842,
7.5
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[
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0.002011257933547513,
12.559814489521262
],
[
-0.00008289436948287544,
2.2988685146655525,
8.661319270669717
]
] | [
true,
true,
true
] | Pd2Te2 | PdTe | AB | [
"Pd",
"Te"
] | [
0.5,
0.5
] | [
46,
52,
52,
46
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1451"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/4137/MD_7226725018874005508654137.json | null | {"efermi": -0.6810654022496563, "id": "MD_7226725018874005508654137", "wf": 4.806425017289845, "hash": "7226725018874005508654137883461824136121327122100108526119820993327638088202873867388583411567075557522684545168249719621772817816155197439205538793037865"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_1138011313511832068916975 | 11380113135118320689169753618034571631307208993103248179196877362885918401595273373150893413204596180641680184972961296977694970934369249555913132073238325 | 2025-04-16T15:43:48 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -8.58979 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_2387828993196638649041834 | 2387828993196638649041834336991738492112538370735011201507911279950226596182139461736808935510286738958758402397957312317168837034861072387574633544801967 | 9279609833965465589616533431512338378667768906234326078014794284176258415440267615003649897865164794071986074480788530647664863798487532623219315110783757 | [
[
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0
],
[
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3.562155021924291,
0
],
[
3.9120606330893745e-18,
0,
18.30925973595304
]
] | [
[
1.9560299416268474e-18,
5.2836560222084565e-18,
9.154628548605741
],
[
-8.280646822627034e-17,
1.7810775109621455,
10.546491260756937
],
[
1.7810767480145044,
5.8462336274523194e-18,
7.762763528435485
]
] | [
true,
true,
true
] | Cl2Cu | Cl2Cu | A2B | [
"Cl",
"Cu"
] | [
0.6666666666666666,
0.3333333333333333
] | [
29,
17,
17
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1471"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/9298/MD_5415099149627977400489298.json | null | {"efermi": -4.5670363003735135, "id": "MD_5415099149627977400489298", "wf": 7.066947623283741, "hash": "5415099149627977400489298019395712179604831613987422603252655216894051559898526257975029909219286331272433456767381377302782143219226613452317536400919577"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
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