colabfit/JARVIS_QMOF · Datasets at Hugging Face

PO_1001647735697307822665247

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2025-04-16T20:35:09

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-644.540792

[]

null

0.353714

unknown

null

CO_2747612086950681724836945

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[ true, true, true ]

C44H32Cl4N2O12Ru2

C22Cl2H16NO6Ru

A22B16C6D2EF

[ "C", "Cl", "H", "N", "O", "Ru" ]

[ 0.4583333333333333, 0.041666666666666664, 0.3333333333333333, 0.020833333333333332, 0.125, 0.020833333333333332 ]

[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 44, 44, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 17, 17, 17, 17, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

96

6

0

[ 0, 0, 0 ]

[ "qmof_db_8035" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8801/MD_8455605010533640422588801.json

null

{"doi": "https://doi.org/10.1021/ja4076056", "formula": "Ru2C44Cl4H32N2O12", "id": "MD_8455605010533640422588801", "lcd": 2.5436300000000003, "net_magmom": 2.0, "pld": 1.77166, "source": "CSD", "synthesized": true, "hash": "8455605010533640422588801907553563041884650218545880898606653454741320666212385599582423938807616968737729232333898194116676045835431472067387587979734994"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1001871167824846342216324

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2025-04-16T19:01:02

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-645.397474

[]

null

1.387315

unknown

null

CO_4044452309412194662721879

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[ true, true, true ]

C44H32N12Ni2S4

C22H16N6NiS2

A22B16C6D2E

[ "C", "H", "N", "Ni", "S" ]

[ 0.46808510638297873, 0.3404255319148936, 0.1276595744680851, 0.02127659574468085, 0.0425531914893617 ]

[ 28, 28, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]

94

5

0

[ 0, 0, 0 ]

[ "qmof_db_1908" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8529/MD_4741107639516786169698529.json

null

{"doi": "https://doi.org/10.1246/cl.1999.195", "formula": "Ni2C44H32N12S4", "id": "MD_4741107639516786169698529", "lcd": 2.49149, "net_magmom": 4.0, "pld": 1.26357, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "4741107639516786169698529904220579612993486950034193790539867610298904728549181819356864713597519441432418537578672314298854246271465040265155995875947932"}

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PO_1001836623082947304769740

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2025-04-16T21:51:46

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,124.976445

[]

null

1.187935

unknown

null

CO_2556970871519126087903399

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[ true, true, true ]

C66H58N2O44Zn2

C33H29NO22Zn

A33B29C22DE

[ "C", "H", "N", "O", "Zn" ]

[ 0.38372093023255816, 0.3372093023255814, 0.011627906976744186, 0.2558139534883721, 0.011627906976744186 ]

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172

5

0

[ 0, 0, 0 ]

[ "qmof_db_16934" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2224/MD_3761893257536880251012224.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Zn2C66H58N2O44", "id": "MD_3761893257536880251012224", "lcd": 9.74585, "net_magmom": 0.0, "pld": 6.18484, "source": "BoydWoo", "synthesized": false, "topology": "pcu", "hash": "3761893257536880251012224056354296220852400200179838013948318642438777494805114938318602295574591284889294989890602861003199339893446845600729029559898472"}

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PO_1001897864001461498792308

10018978640014614987923082077598089369887264015107658147618980016704849192087820029713317442016285619215240538216303812065840622321131497864159035149083758

2025-04-16T22:03:29

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-326.369784

[]

null

0.804912

unknown

null

CO_8848864246482632608621863

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[ true, true, true ]

C16H12Ag4N8O8S2

Ag2C8H6N4O4S

A8B6C4D4E2F

[ "Ag", "C", "H", "N", "O", "S" ]

[ 0.08, 0.32, 0.24, 0.16, 0.16, 0.04 ]

[ 47, 47, 47, 47, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8 ]

50

6

0

[ 0, 0, 0 ]

[ "qmof_db_5466" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9611/MD_6874971018730623785349611.json

null

{"doi": "https://doi.org/10.1107/S0108270107021154", "formula": "Ag4C16H12N8O8S2", "id": "MD_6874971018730623785349611", "lcd": 1.89519, "net_magmom": 0.0, "pld": 0.6149600000000001, "source": "CSD", "synthesized": true, "hash": "687497101873062378534961120010553049132701010802524015043636131212841156826699701714686862088921341965886574982251230112802534260851651121484684902516500"}

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PO_1001889179939719336017211

10018891799397193360172115360452627249088939308120000678088649581311130988794306545231056718862582809488095227938162691008195866462891332452732944189865748

2025-04-16T18:06:12

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-212.724646

[]

null

1.635013

unknown

null

CO_7638263873895888609037778

7638263873895888609037778400038595307410981007141873920703066846923507595509073402697328886982184535732635214341446411779658159335734921942547183838741062

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[ true, true, true ]

C8H12Ni2O12

C4H6NiO6

A6B6C4D

[ "C", "H", "Ni", "O" ]

[ 0.23529411764705882, 0.35294117647058826, 0.058823529411764705, 0.35294117647058826 ]

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34

4

0

[ 0, 0, 0 ]

[ "qmof_db_3927" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0313/MD_8272870877337140688610313.json

null

{"doi": "https://doi.org/10.1016/j.jssc.2004.12.042", "formula": "Ni2C8H12O12", "id": "MD_8272870877337140688610313", "lcd": 2.39744, "net_magmom": 4.0, "pld": 1.71406, "source": "CSD", "synthesized": true, "hash": "827287087733714068861031319055870719482438872788273116215724606940008948719642379961308558344146283372672474253735543261217984573830541141763763437731338"}

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PO_1001711931073749750778272

10017119310737497507782727827510084348317103455357824431711845293372700175083968379693138431598154068531590702381665976380289744012659555485476860715344961

2025-04-16T15:41:55

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-759.424886

[]

null

2.114655

unknown

null

CO_1716466194413736618553359

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[ true, true, true ]

C30H30Nd2O42U3

A42B30C30D3E2

[ "C", "H", "Nd", "O", "U" ]

[ 0.2803738317757009, 0.2803738317757009, 0.018691588785046728, 0.3925233644859813, 0.028037383177570093 ]

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107

5

0

[ 0, 0, 0 ]

[ "qmof_db_3216" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2779/MD_1253819880814556342972779.json

null

{"doi": "https://doi.org/10.1002/cplu.201402121", "formula": "Nd2U3C30H30O42", "id": "MD_1253819880814556342972779", "lcd": 4.54377, "net_magmom": 0.0, "pld": 2.33855, "source": "CSD", "synthesized": true, "hash": "12538198808145563429727797309865411286797735477191597131884748624526781433414956240093058800194381313408875323763063726707952667544014141722086758415702364"}

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PO_1001900573727381836630903

10019005737273818366309033929779898612315473679341458873046220942421974876113540681854203283009569864792133360055387732442152375510249474615919781364921444

2025-04-16T20:58:52

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-526.824894

[]

null

4.550709

unknown

null

CO_6854341015374181192167362

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[ true, true, true ]

C24H20Na8O28Zn2

C12H10Na4O14Zn

A14B12C10D4E

[ "C", "H", "Na", "O", "Zn" ]

[ 0.2926829268292683, 0.24390243902439024, 0.0975609756097561, 0.34146341463414637, 0.024390243902439025 ]

[ 11, 11, 11, 11, 11, 11, 11, 11, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

82

5

0

[ 0, 0, 0 ]

[ "qmof_db_5535" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5703/MD_6320935839843448012195703.json

null

{"doi": "https://doi.org/10.1107/S1600536813030067", "formula": "Na8Zn2C24H20O28", "id": "MD_6320935839843448012195703", "lcd": 1.0948, "net_magmom": 0.0, "pld": 0.5804, "source": "CSD", "synthesized": true, "hash": "6320935839843448012195703408584663925938157854337178920095889645645333620361678053431679977396245940119834825329609729972734176678645349136485306555491317"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1001958543621253652795012

10019585436212536527950129206670916510772357425287443163913890650113320714028321627950038114971024813533048413441739043861624966272679424994930715398731426

2025-04-16T15:44:32

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-593.949114

[]

null

1.50226

unknown

null

CO_7296991861458986353152708

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[ true, true, true ]

C40H32Cu2I2N12

C20CuH16IN6

A20B16C6DE

[ "C", "Cu", "H", "I", "N" ]

[ 0.45454545454545453, 0.022727272727272728, 0.36363636363636365, 0.022727272727272728, 0.13636363636363635 ]

[ 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 53, 53, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]

88

5

0

[ 0, 0, 0 ]

[ "qmof_db_7214" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0590/MD_1280462367681150918240590.json

null

{"doi": "https://doi.org/10.1039/b618015a", "formula": "Cu2C40H32I2N12", "id": "MD_1280462367681150918240590", "lcd": 2.04551, "net_magmom": 0.0, "pld": 1.16761, "source": "CSD", "synthesized": true, "hash": "12804623676811509182405905964123589009016286623674408036361052329788948047616386801209706497596885992017218090360590281455007162266928410642643194279025253"}

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PO_1001928670570319213267055

10019286705703192132670558559274164453651634529014253021180704872050997791296901946255511230969527386048786166382348708886083332027541130840027012977633382

2025-04-16T16:33:20

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,848.666887

[]

null

2.677306

unknown

null

CO_1007588160963161616936013

10075881609631616169360135855468721343581974584421724881681080308304214499449963150607005493156021273302555609012201939755527311535757028528147075556482043

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[ true, true, true ]

C132H88N12O30Zn6

C66H44N6O15Zn3

A66B44C15D6E3

[ "C", "H", "N", "O", "Zn" ]

[ 0.4925373134328358, 0.3283582089552239, 0.04477611940298507, 0.11194029850746269, 0.022388059701492536 ]

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268

5

0

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[ "qmof_db_14445" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1393/MD_1001976701337848201981393.json

null

{"doi": "https://doi.org/10.1039/b809336a", "formula": "Zn6C132H88N12O30", "id": "MD_1001976701337848201981393", "lcd": 4.60569, "net_magmom": 0.0, "pld": 2.72293, "source": "CSD", "synthesized": true, "hash": "1001976701337848201981393421117125665265904989274834272304153455546368046437268804087248540992854354914917449748087745448300541897445798211593339144268847"}

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PO_1002064183422359233701909

1002064183422359233701909726260565364274200311605900753240133011777429110120989257811121448291565594731250367335828034109222153807627087730718222204895102

2025-04-17T17:35:57

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-463.5159

[]

null

2.399198

unknown

null

CO_3330069554149118146143786

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[ true, true, true ]

C28H36Cu4I4N4S4

C7CuH9INS

A9B7CDEF

[ "C", "Cu", "H", "I", "N", "S" ]

[ 0.35, 0.05, 0.45, 0.05, 0.05, 0.05 ]

[ 29, 29, 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 53, 53, 53, 53, 7, 7, 7, 7 ]

80

6

0

[ 0, 0, 0 ]

[ "qmof_db_6711" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5860/MD_2414341232970924698585860.json

null

{"doi": "https://doi.org/10.1021/acs.inorgchem.9b00114", "formula": "Cu4C28H36I4N4S4", "id": "MD_2414341232970924698585860", "lcd": 2.1316800000000002, "net_magmom": 0.0, "pld": 1.14181, "source": "CSD", "synthesized": true, "hash": "2414341232970924698585860623096315202525567215419038385956310114368654499315548060449084763008655884385120986818347781691684060148322894165155961590788176"}

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PO_1002057167339854307083296

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2025-04-16T18:46:38

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,528.452675

[]

null

2.474777

unknown

null

CO_5443020510228146994528922

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[ true, true, true ]

C102H78N6O32S6Zn8

C51H39N3O16S3Zn4

A51B39C16D4E3F3

[ "C", "H", "N", "O", "S", "Zn" ]

[ 0.4396551724137931, 0.33620689655172414, 0.02586206896551724, 0.13793103448275862, 0.02586206896551724, 0.034482758620689655 ]

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232

6

0

[ 0, 0, 0 ]

[ "qmof_db_3709" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9946/MD_6144329180696962217099946.json

null

{"doi": "https://doi.org/10.1021/acs.cgd.6b01288", "formula": "Zn8C102H78N6O32S6", "id": "MD_6144329180696962217099946", "lcd": 6.7995, "net_magmom": 0.0, "pld": 4.43017, "source": "CSD", "synthesized": true, "topology": "pcu", "hash": "6144329180696962217099946858779462606419795471973998160146815149094669180086231597769480280200514552166191063110863254607106613092094053931916754650873312"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1002230540120081839644506

10022305401200818396445069189038342420528376888334148889933559894636940706496761446500957817156240465060618356853906140396217780427092964814481096501044538

2025-04-16T15:44:34

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-797.699035

[]

null

2.041058

unknown

null

CO_8778026284719356403560732

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[ true, true, true ]

C52H36N8O16Zn4

C13H9N2O4Zn

A13B9C4D2E

[ "C", "H", "N", "O", "Zn" ]

[ 0.4482758620689655, 0.3103448275862069, 0.06896551724137931, 0.13793103448275862, 0.034482758620689655 ]

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116

5

0

[ 0, 0, 0 ]

[ "qmof_db_16058" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9779/MD_7305268735191329554919779.json

null

{"doi": "https://doi.org/10.1007/s10904-017-0571-3", "formula": "Zn4C52H36N8O16", "id": "MD_7305268735191329554919779", "lcd": 3.59639, "net_magmom": 0.0, "pld": 2.84449, "source": "CSD", "synthesized": true, "hash": "7305268735191329554919779535939336905866708769435073196562373612632857863904377567172296062188676755114611220293047233290517553592397859165044111636697685"}

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PO_1002261825301519180236935

10022618253015191802369352574006123687037009460604795089238669942772442914516810821682313927836962574960748154736467414563740887679314033156718702382066147

2025-04-16T16:59:46

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-552.693683

[]

null

3.228636

unknown

null

CO_1025243379602974362988208

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[ true, true, true ]

C34H32N4O12Zn2

C17H16N2O6Zn

A17B16C6D2E

[ "C", "H", "N", "O", "Zn" ]

[ 0.40476190476190477, 0.38095238095238093, 0.047619047619047616, 0.14285714285714285, 0.023809523809523808 ]

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84

5

0

[ 0, 0, 0 ]

[ "qmof_db_13909" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8268/MD_4759022398592436841058268.json

null

{"doi": "https://doi.org/10.1016/j.molstruc.2016.04.085", "formula": "Zn2C34H32N4O12", "id": "MD_4759022398592436841058268", "lcd": 3.29692, "net_magmom": 0.0, "pld": 1.7697100000000001, "source": "CSD", "synthesized": true, "hash": "4759022398592436841058268569851802109833525844656687355378783551948758730834624816342825815052326253089912723321706068666710111084590925500197059571107337"}

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PO_1002105843453953571195220

10021058434539535711952209990671345786069188541833380343361193890858541664896543845804072161990678154437079023302573062729368335523926837762335629667997577

2025-04-16T19:03:50

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,389.666643

[]

null

2.944723

unknown

null

CO_3786157790506937944025223

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[ true, true, true ]

C80H88Ca4N8O32S4

C20CaH22N2O8S

A22B20C8D2EF

[ "C", "Ca", "H", "N", "O", "S" ]

[ 0.37037037037037035, 0.018518518518518517, 0.4074074074074074, 0.037037037037037035, 0.14814814814814814, 0.018518518518518517 ]

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216

6

0

[ 0, 0, 0 ]

[ "qmof_db_12798" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1698/MD_1331274051379209360671698.json

null

{"doi": "https://doi.org/10.1039/c2cc31135f", "formula": "Ca4C80H88N8O32S4", "id": "MD_1331274051379209360671698", "lcd": 3.7943100000000003, "net_magmom": 0.0, "pld": 2.57003, "source": "CSD", "synthesized": true, "topology": "bex", "hash": "13312740513792093606716987046334330159546990185815698491304353086061689121312156481359636461016522479408706340056376083394103454221830868902143963981236565"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1002163666847564177945171

1002163666847564177945171841043810231393766363219721594741109843725123419707080841265757351918522474767028747485939895307034725546979052081916199076977074

2025-04-16T21:14:40

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-703.254608

[]

null

1.641525

unknown

null

CO_1086768552711194983818798

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[ true, true, true ]

C48H24Al2O24

AlC24H12O12

A24B12C12D

[ "Al", "C", "H", "O" ]

[ 0.02040816326530612, 0.4897959183673469, 0.24489795918367346, 0.24489795918367346 ]

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98

4

0

[ 0, 0, 0 ]

[ "qmof_db_19235" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3648/MD_4969292243590044251083648.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Al2C48H24O24", "id": "MD_4969292243590044251083648", "lcd": 23.70338, "net_magmom": 0.0, "pld": 23.59631, "source": "GMOF", "synthesized": false, "topology": "ttp", "hash": "4969292243590044251083648986632136430547508838704064077048681822692738458085557244657377242498484426147210290105251364642810397676495695047908466845890488"}

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PO_1002154855840678277715169

10021548558406782777151691078627845187391487008954177010083472821375606334377154377817499915109069911966336166821631086959643953289599058477534527895106302

2025-04-17T17:56:16

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,483.02475

[]

null

0.438638

unknown

null

CO_2336187721220962098801437

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[ true, true, true ]

C96H68Co4N24O20

C24CoH17N6O5

A24B17C6D5E

[ "C", "Co", "H", "N", "O" ]

[ 0.4528301886792453, 0.018867924528301886, 0.32075471698113206, 0.11320754716981132, 0.09433962264150944 ]

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212

5

0

[ 0, 0, 0 ]

[ "qmof_db_14916" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2847/MD_2227769049857235652962847.json

null

{"doi": "https://doi.org/10.1021/cg500751e", "formula": "Co4C96H68N24O20", "id": "MD_2227769049857235652962847", "lcd": 6.29575, "net_magmom": 12.0, "pld": 4.04612, "source": "CSD", "synthesized": true, "topology": "fsc", "hash": "2227769049857235652962847035952945231067053840837104376431609860583646434314603429269535195026400859382274635562991297347869359010900105687291291044706169"}

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PO_1002117689158717621265294

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2025-04-17T18:48:22

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,015.073302

[]

null

3.022544

unknown

null

CO_6349995999017565209287108

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[ true, true, true ]

C52H36N8Nd4O40Zn4

C13H9N2NdO10Zn

A13B10C9D2EF

[ "C", "H", "N", "Nd", "O", "Zn" ]

[ 0.3611111111111111, 0.25, 0.05555555555555555, 0.027777777777777776, 0.2777777777777778, 0.027777777777777776 ]

[ 60, 60, 60, 60, 30, 30, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

144

6

0

[ 0, 0, 0 ]

[ "qmof_db_14115" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1040/MD_9943558941906814499561040.json

null

{"doi": "https://doi.org/10.1016/j.inoche.2011.05.031", "formula": "Nd4Zn4C52H36N8O40", "id": "MD_9943558941906814499561040", "lcd": 3.45622, "net_magmom": 0.0, "pld": 1.63487, "source": "CSD", "synthesized": true, "hash": "9943558941906814499561040064932951186673956728089152588364123953037013969024926122794844939201383131060456956426686322195169806481430978725979130350260898"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1000864388235587358233965

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2025-04-16T18:31:03

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-3,249.860698

[]

null

1.346741

unknown

null

CO_7590059410348003608170333

7590059410348003608170333949121784681696043646515436962987842268217685098111425198407428821581999624834128260284886126776988893249199440386457400301752131

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[ true, true, true ]

C232H152N24Ni8O48

C29H19N3NiO6

A29B19C6D3E

[ "C", "H", "N", "Ni", "O" ]

[ 0.5, 0.3275862068965517, 0.05172413793103448, 0.017241379310344827, 0.10344827586206896 ]

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464

5

0

[ 0, 0, 0 ]

[ "qmof_db_2291" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7228/MD_1123511885966658145927228.json

null

{"doi": "https://doi.org/10.1016/j.jssc.2016.10.021", "formula": "Ni8C232H152N24O48", "id": "MD_1123511885966658145927228", "lcd": 4.67096, "net_magmom": 16.0, "pld": 3.59544, "source": "CSD", "synthesized": true, "hash": "11235118859666581459272289066622524061184866541732121766105397669691095947436450423808132995249405417637763742168055284900766002214803262033682678992707777"}

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PO_1001004068797636037597582

10010040687976360375975823428207805215680939419224208174834214786383767815697573116370019475446658824830320550676194740358121388923729227552088250261599280

2025-04-16T20:03:00

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-437.796617

[]

null

0.772757

unknown

null

CO_8068380375459566785815437

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[ true, true, true ]

C30H24Cl2Cu2N4O4

C15ClCuH12N2O2

A15B12C2D2EF

[ "C", "Cl", "Cu", "H", "N", "O" ]

[ 0.45454545454545453, 0.030303030303030304, 0.030303030303030304, 0.36363636363636365, 0.06060606060606061, 0.06060606060606061 ]

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66

6

0

[ 0, 0, 0 ]

[ "qmof_db_14939" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1311/MD_1178293023152065401311311.json

null

{"doi": "https://doi.org/10.1002/1521-3749(200101)627:1<90::AID-ZAAC90>3.0.CO;2-O", "formula": "Cu2C30Cl2H24N4O4", "id": "MD_1178293023152065401311311", "lcd": 3.10933, "net_magmom": 2.0, "pld": 2.43148, "source": "CSD", "synthesized": true, "hash": "11782930231520654013113112241606276991001984204525635651460673962272048623498829382524079033781083632047374143732834789522712050577558285970402202910170313"}

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PO_1001176660358830221315243

10011766603588302213152437847028942886842573378505536870256022649996436075393943503886934338435600225566424500487809186069972024715812615718625423951329290

2025-04-16T16:21:06

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,878.544675

[]

null

2.063363

unknown

null

CO_1004818992850771591451150

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C132H104Cd4N16O20S4

C33CdH26N4O5S

A33B26C5D4EF

[ "C", "Cd", "H", "N", "O", "S" ]

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280

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[ "qmof_db_1475" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8215/MD_5937680012409110666978215.json

null

{"doi": "https://doi.org/10.1002/zaac.201600448", "formula": "Cd4C132H104N16O20S4", "id": "MD_5937680012409110666978215", "lcd": 7.11068, "net_magmom": 0.0, "pld": 5.48357, "source": "CSD", "synthesized": true, "hash": "5937680012409110666978215601385083005554829745547653142951560409396836224600195261626749626040601911536964908233923158851016537193443245514734741277381053"}

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PO_1001176283219077492468243

1001176283219077492468243220619562849697180771473513478869367061655945724782401841630359668539484638592246595553517646291821002761525801845284904713761345

2025-04-16T18:08:39

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-625.708244

[]

null

2.396533

unknown

null

CO_2288613239259218395901127

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[ true, true, true ]

C36H32N6O18Zn4

C18H16N3O9Zn2

A18B16C9D3E2

[ "C", "H", "N", "O", "Zn" ]

[ 0.375, 0.3333333333333333, 0.0625, 0.1875, 0.041666666666666664 ]

[ 30, 30, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

96

5

0

[ 0, 0, 0 ]

[ "qmof_db_13318" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4524/MD_4024360484466746435924524.json

null

{"doi": "https://doi.org/10.1107/S1600536806002935", "formula": "Zn4C36H32N6O18", "id": "MD_4024360484466746435924524", "lcd": 2.53146, "net_magmom": 0.0, "pld": 1.2314100000000001, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "4024360484466746435924524109759030087345553243054246796787947993218412510912909661876894847101317955374002379540118045197074325530946903472184064788689057"}

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PO_1001141028229729842030372

10011410282297298420303728462228150540454069647742454342028866913054716693146552272278358019987420511747424160497208619841041586533388959572371322220597196

2025-04-17T18:48:22

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,179.869752

[]

null

1.07066

unknown

null

CO_1060603877865007173065957

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[ true, true, true ]

C72H68Co4N16O16

C18CoH17N4O4

A18B17C4D4E

[ "C", "Co", "H", "N", "O" ]

[ 0.4090909090909091, 0.022727272727272728, 0.38636363636363635, 0.09090909090909091, 0.09090909090909091 ]

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176

5

0

[ 0, 0, 0 ]

[ "qmof_db_212" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2302/MD_7569534421379869078222302.json

null

{"doi": "https://doi.org/10.1039/b909053c", "formula": "Co4C72H68N16O16", "id": "MD_7569534421379869078222302", "lcd": 3.58741, "net_magmom": 12.0, "pld": 1.77068, "source": "CSD", "synthesized": true, "hash": "7569534421379869078222302165211478190007479848739319514515756609089186921473849051361462167926473015267786842932279012196125943614086405043944800740527438"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1001302540588283834024135

10013025405882838340241350131694878734538812594315978355607842893122607008242977758209654505426132142045304369598788297676470124887207914434394494448529618

2025-04-16T16:09:54

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-802.267524

[]

null

2.458645

unknown

null

CO_3875996015473677023276576

3875996015473677023276576707047695885838923114897685810072920007378447472314298268283158355855626319050553620278964139465882581087724392624036068116608211

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[ true, true, true ]

C56H36N16O4Zn2

C28H18N8O2Zn

A28B18C8D2E

[ "C", "H", "N", "O", "Zn" ]

[ 0.49122807017543857, 0.3157894736842105, 0.14035087719298245, 0.03508771929824561, 0.017543859649122806 ]

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114

5

0

[ 0, 0, 0 ]

[ "qmof_db_12463" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2110/MD_1163501881926795501762110.json

null

{"doi": "https://doi.org/10.1107/S1600536808019880", "formula": "Zn2C56H36N16O4", "id": "MD_1163501881926795501762110", "lcd": 1.7917900000000002, "net_magmom": 0.0, "pld": 0.91349, "source": "CSD", "synthesized": true, "hash": "11635018819267955017621101492418380058168046360711776976984432296252728115485662201640043551555003132077532769131822389031202303135624632311266456842669885"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1001481439770862592673296

1001481439770862592673296404869094173398762152973046261269793223615813959284945427309373103101632667202533201062888178062514038646272568827366265462067166

2025-04-16T21:13:01

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-384.859447

[]

null

3.239839

unknown

null

CO_2951377666620421775252015

2951377666620421775252015554885435526167717947322722826764630672385660732804875151159997062727967084688102132872668265561455069543201111052084459450874690

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[ true, true, true ]

C18H16Cd3N6O14S2

C18Cd3H16N6O14S2

A18B16C14D6E3F2

[ "C", "Cd", "H", "N", "O", "S" ]

[ 0.3050847457627119, 0.05084745762711865, 0.2711864406779661, 0.1016949152542373, 0.23728813559322035, 0.03389830508474576 ]

[ 48, 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

59

6

0

[ 0, 0, 0 ]

[ "qmof_db_11346" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1524/MD_1344179371634325012291524.json

null

{"doi": "https://doi.org/10.1016/j.ica.2016.03.010", "formula": "Cd3C18H16N6O14S2", "id": "MD_1344179371634325012291524", "lcd": 2.27557, "net_magmom": 0.0, "pld": 0.9017700000000001, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "1344179371634325012291524547453101890073053590514204159283630983137328700512609745113658861229046211275090930663243373607475083704297189433726048221877277"}

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PO_1001421713755214072979774

10014217137552140729797741695269682694679005091459221781200890493566899541395960835052263613243697414541981778276435394485963668945654677486418436866267502

2025-04-16T21:37:17

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-680.810117

[]

null

1.824986

unknown

null

CO_4695767841095527936421034

4695767841095527936421034659116180087741071414231994946784986860487086520357634965746094191303555985365030576776065737439911494702554303907468501430810496

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[ true, true, true ]

C36H32Cd4O32

C9CdH8O8

A9B8C8D

[ "C", "Cd", "H", "O" ]

[ 0.34615384615384615, 0.038461538461538464, 0.3076923076923077, 0.3076923076923077 ]

[ 48, 48, 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

104

4

0

[ 0, 0, 0 ]

[ "qmof_db_10563" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8600/MD_7528784100653458482428600.json

null

{"doi": "https://doi.org/10.1016/j.inoche.2010.06.046", "formula": "Cd4C36H32O32", "id": "MD_7528784100653458482428600", "lcd": 2.94028, "net_magmom": 0.0, "pld": 1.70918, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "7528784100653458482428600056331273484321772349541323105211567530320288616580155735098848692642370654496283301101446226918112575174853176919722663511656405"}

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PO_1001517886845959667572814

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2025-04-16T19:00:55

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-489.506923

[]

null

1.967623

unknown

null

CO_2789986868301759494740163

2789986868301759494740163070648237636295757550426633259294693868590525083939569692086701143950398532202567919393057686810688504969207312664205241466404743

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[ true, true, true ]

C28H24Cu4N16

C7CuH6N4

A7B6C4D

[ "C", "Cu", "H", "N" ]

[ 0.3888888888888889, 0.05555555555555555, 0.3333333333333333, 0.2222222222222222 ]

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72

4

0

[ 0, 0, 0 ]

[ "qmof_db_9268" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/6175/MD_2034241621339236918466175.json

null

{"doi": "https://doi.org/10.1016/j.inoche.2017.03.019", "formula": "Cu4C28H24N16", "id": "MD_2034241621339236918466175", "lcd": 1.62717, "net_magmom": 0.0, "pld": 1.2617099999999999, "source": "CSD", "synthesized": true, "hash": "2034241621339236918466175833529052814768951501351958051409949493480594651921804835698823588064360674468555471539126876040410889274728078457871815608626131"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1001574467960107362822192

10015744679601073628221927658635665577660490439489585500328662295761711264936948514542240517273791979690788318606737780214644547731480853940489874725992481

2025-04-16T17:32:52

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-718.170098

[]

null

3.050626

unknown

null

CO_3010206537724542705086994

301020653772454270508699402239310378415882338057763343777698103692756791367564909127900054184901602312206186772089558126386858318134828896408040772344564

10224907410042089366755066413266000588214585033977552584543115739920947199454182603536726696199867000196865185491059699569124230469517043014867630321938416

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[ true, true, true ]

C52H24I4O24Zn6

C26H12I2O12Zn3

A26B12C12D3E2

[ "C", "H", "I", "O", "Zn" ]

[ 0.4727272727272727, 0.21818181818181817, 0.03636363636363636, 0.21818181818181817, 0.05454545454545454 ]

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110

5

0

[ 0, 0, 0 ]

[ "qmof_db_17164" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1059/MD_3114038246048574119601059.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Zn6C52H24I4O24", "id": "MD_3114038246048574119601059", "lcd": 13.30105, "net_magmom": 0.0, "pld": 6.87421, "source": "BoydWoo", "synthesized": false, "topology": "nbo", "hash": "3114038246048574119601059891007110067208846248999601167030501569668023534186172500303547944878194505679927253257246847727981750163788453413245451673977902"}

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PO_1001664483850631648520625

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2025-04-16T15:44:08

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-836.229628

[]

null

1.321096

unknown

null

CO_1285100393995714077978360

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[ true, true, true ]

C54H39F2N9O16Zn4

C54F2H39N9O16Zn4

A54B39C16D9E4F2

[ "C", "F", "H", "N", "O", "Zn" ]

[ 0.43548387096774194, 0.016129032258064516, 0.31451612903225806, 0.07258064516129033, 0.12903225806451613, 0.03225806451612903 ]

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124

6

0

[ 0, 0, 0 ]

[ "qmof_db_19881" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0306/MD_9961181932909286392920306.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zn4C54F2H39N9O16", "id": "MD_9961181932909286392920306", "lcd": 8.02069, "net_magmom": 0.0, "pld": 7.35015, "source": "GMOF", "synthesized": false, "topology": "pcu", "hash": "9961181932909286392920306382928548013970048656972455462706502277078349896935393924805766780301875202074465526298608746714326988346584367763005923337378622"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1002441557157928403790308

10024415571579284037903089011560834245742503445847317868148297940762520581822221364301399563688704679684804748445347165675561576043272498346161048583508855

2025-04-16T17:32:32

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,320.116645

[]

null

3.494505

unknown

null

CO_4403958632148357468525068

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[ true, true, true ]

C88H72Cd4N16O16

C22CdH18N4O4

A22B18C4D4E

[ "C", "Cd", "H", "N", "O" ]

[ 0.4489795918367347, 0.02040816326530612, 0.3673469387755102, 0.08163265306122448, 0.08163265306122448 ]

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196

5

0

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[ "qmof_db_8707" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9217/MD_1106534994846284443029217.json

null

{"doi": "https://doi.org/10.1107/S1600536813028298", "formula": "Cd4C88H72N16O16", "id": "MD_1106534994846284443029217", "lcd": 4.41871, "net_magmom": 0.0, "pld": 3.11926, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "1106534994846284443029217252685494371946042934086843241180490481966277866151121531979428070271593039875586742290112010350917255861342555412296961103018511"}

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PO_1002517445373601066745644

10025174453736010667456442780651464535194984823998081409622871935167821286898181940180492571916280764514080355134124608709857794962427155393715200661594618

2025-04-16T16:30:40

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-901.700859

[]

null

1.924191

unknown

null

CO_1331730323524874580914607

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[ true, true, true ]

C62H46Cd3N6O16

C62Cd3H46N6O16

A62B46C16D6E3

[ "C", "Cd", "H", "N", "O" ]

[ 0.46616541353383456, 0.022556390977443608, 0.3458646616541353, 0.045112781954887216, 0.12030075187969924 ]

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133

5

0

[ 0, 0, 0 ]

[ "qmof_db_2198" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4994/MD_3454527070497839185134994.json

null

{"doi": "https://doi.org/10.1039/b918647f", "formula": "Cd3C62H46N6O16", "id": "MD_3454527070497839185134994", "lcd": 3.05898, "net_magmom": 0.0, "pld": 1.5223900000000001, "source": "CSD", "synthesized": true, "hash": "345452707049783918513499472405512640954306999427622537959496556305482345663414638941947133619793349574310066018232631252023709878976412779617102058903927"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1002613753689122989173138

1002613753689122989173138176511414810474824437100788201701527092368922708507973491318884685600893577451906728402458443032454103659421093621929171563089709

2025-04-16T20:51:28

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,730.355477

[]

null

1.090157

unknown

null

CO_9270233424158473322802795

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[ true, true, true ]

C88H96Cu20I20N48Ni8

C22Cu5H24I5N12Ni2

A24B22C12D5E5F2

[ "C", "Cu", "H", "I", "N", "Ni" ]

[ 0.3142857142857143, 0.07142857142857142, 0.34285714285714286, 0.07142857142857142, 0.17142857142857143, 0.02857142857142857 ]

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280

6

0

[ 0, 0, 0 ]

[ "qmof_db_1680" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7302/MD_2118273582458099646057302.json

null

{"doi": "https://doi.org/10.1021/acs.inorgchem.7b03068", "formula": "Cu20Ni8C88H96I20N48", "id": "MD_2118273582458099646057302", "lcd": 5.7089, "net_magmom": 0.0, "pld": 2.85595, "source": "CSD", "synthesized": true, "hash": "211827358245809964605730210232894597683034885569939993725108191340656119869065597854078601765512064622561343800856614158023553103531537573306673476936181"}

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PO_1002751820273265828004239

10027518202732658280042394212658838636688728596231784973896936863160214819330978112008976807730800325094136490132008243326921529512315151906933620846402600

2025-04-16T16:52:33

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-428.03889

[]

null

3.395159

unknown

null

CO_1698838933749662458073128

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[ true, true, true ]

C22H24Er2O16

C11ErH12O8

A12B11C8D

[ "C", "Er", "H", "O" ]

[ 0.34375, 0.03125, 0.375, 0.25 ]

[ 68, 68, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

64

4

0

[ 0, 0, 0 ]

[ "qmof_db_13431" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4841/MD_1210029953005577592014841.json

null

{"doi": "https://doi.org/10.1021/cg0608615", "formula": "Er2C22H24O16", "id": "MD_1210029953005577592014841", "lcd": 2.79571, "net_magmom": 0.0, "pld": 0.9690200000000001, "source": "CSD", "synthesized": true, "hash": "12100299530055775920148415254303557350814849577896806703573716483397381468590829694918006322362947166935586653957804634874168433888430636581613334642900661"}

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PO_1002729711585233063241201

10027297115852330632412010223440493551230418895831848267393308549704792202866401925957152872741525629286706479537960208571169188459728212897944905342840157

2025-04-16T15:44:05

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-821.986954

[]

null

2.135222

unknown

null

CO_1097624672736472102943732

10976246727364721029437326283743361816996575265481611374990364246609173754381801213356542230388725469022850521203006396028924658394055316154859244210000226

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[ true, true, true ]

C56H36N4O20Zn4

C14H9NO5Zn

A14B9C5DE

[ "C", "H", "N", "O", "Zn" ]

[ 0.4666666666666667, 0.3, 0.03333333333333333, 0.16666666666666666, 0.03333333333333333 ]

[ 30, 30, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

120

5

0

[ 0, 0, 0 ]

[ "qmof_db_19701" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3796/MD_1230940648535204544253796.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zn4C56H36N4O20", "id": "MD_1230940648535204544253796", "lcd": 11.43734, "net_magmom": 0.0, "pld": 9.79402, "source": "GMOF", "synthesized": false, "topology": "sql", "hash": "12309406485352045442537965988682120793996328883527693514977825601481672518497567786598392792494000943001717720652801349334438751924790063090830382078613694"}

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PO_1002738245782516095696787

10027382457825160956967879688616105113343844649275778404898918513663980092921290667955580077723104127179535874327224069812066131693589935236696959034824505

2025-04-16T16:28:13

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-484.195883

[]

null

2.244018

unknown

null

CO_5408224335501723765675122

5408224335501723765675122768611273198330201822205035134238575801604026986598175547788735377337108863435203463288188196437470522046502819607882950957889599

13011584922723042246820531398933886797630021877454250997412410652430854396508462101029859326702424736407955781410199882517090703710525471288854994555047120

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[ true, true, true ]

C29H12Al4O22

Al4C29H12O22

A29B22C12D4

[ "Al", "C", "H", "O" ]

[ 0.05970149253731343, 0.43283582089552236, 0.1791044776119403, 0.3283582089552239 ]

[ 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

67

4

0

[ 0, 0, 0 ]

[ "qmof_db_17459" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0869/MD_1034505341974173451690869.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Al4C29H12O22", "id": "MD_1034505341974173451690869", "lcd": 8.47018, "net_magmom": 0.0, "pld": 7.88966, "source": "BoydWoo", "synthesized": false, "topology": "rna", "hash": "10345053419741734516908693094775557930289696479348120205849660874318917794589472510449349505090857322739913149317398514955859218960007270899157748504138010"}

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PO_1002746446053905330243181

10027464460539053302431819908717629393807291416070815205521764042566723206155262570966289022554025542248605562508063946862661869406798457996566485782107756

2025-04-16T17:03:28

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-440.416706

[]

null

1.966346

unknown

null

CO_8223513802913745713208233

8223513802913745713208233038308114541230873987803073742079233363253588963898577122712441999940282181918408524098705617788467890095408596140950757696929627

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[ true, true, true ]

C20H8N12O20Rb4

C5H2N3O5Rb

A5B5C3D2E

[ "C", "H", "N", "O", "Rb" ]

[ 0.3125, 0.125, 0.1875, 0.3125, 0.0625 ]

[ 37, 37, 37, 37, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

64

5

0

[ 0, 0, 0 ]

[ "qmof_db_2720" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5770/MD_1221268197296511708885770.json

null

{"doi": "https://doi.org/10.1080/00958970701422368", "formula": "Rb4C20H8N12O20", "id": "MD_1221268197296511708885770", "lcd": 1.47781, "net_magmom": 0.0, "pld": 0.7446200000000001, "source": "CSD", "synthesized": true, "topology": "fes", "hash": "12212681972965117088857705391072137660247887462463367156461597734540866012009342286513764422590097657325226643986735173178574295076197354040219626196240349"}

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PO_1002735751549666484584640

1002735751549666484584640789176968306590178311596455696883063862082450114352775753887817519162348673650971435077542052365669226287616596112953628771137123

2025-04-16T16:22:12

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-575.290498

[]

null

2.753815

unknown

null

CO_1947996251019607403637396

1947996251019607403637396276371830953278702788613903450560439922074620753063187326742688850993081920680445629830164253973495984220568088901862282750655771

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[ true, true, true ]

C24H28N28O4Zn4

C6H7N7OZn

A7B7C6DE

[ "C", "H", "N", "O", "Zn" ]

[ 0.2727272727272727, 0.3181818181818182, 0.3181818181818182, 0.045454545454545456, 0.045454545454545456 ]

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88

5

0

[ 0, 0, 0 ]

[ "qmof_db_4275" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7342/MD_8312253642834349172317342.json

null

{"doi": "https://doi.org/10.1007/s00706-004-0240-4", "formula": "Zn4C24H28N28O4", "id": "MD_8312253642834349172317342", "lcd": 1.85899, "net_magmom": 0.0, "pld": 0.9882900000000001, "source": "CSD", "synthesized": true, "hash": "8312253642834349172317342315604150896890436670347521594789205063828521114535456463971775667851137057437616853152581019672226601289507588714176650505387233"}

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PO_1002874049111677868204292

1002874049111677868204292484550801681247684874896577177929650542573428343098616219471530582393400263419081791546630021591762253537568133829880069774559878

2025-04-16T15:45:10

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,113.590856

[]

null

0.356241

unknown

null

CO_3367605283069179376769719

3367605283069179376769719164251801838425342501824760559026612869183970740845860173123567647821063215932300393969760921266310361336080629388676575380057958

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[ true, true, true ]

C76H24F24N16O16Zn4

C19F6H6N4O4Zn

A19B6C6D4E4F

[ "C", "F", "H", "N", "O", "Zn" ]

[ 0.475, 0.15, 0.15, 0.1, 0.1, 0.025 ]

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160

6

0

[ 0, 0, 0 ]

[ "qmof_db_19768" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5721/MD_2325391798044017735235721.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zn4C76F24H24N16O16", "id": "MD_2325391798044017735235721", "lcd": 16.33442, "net_magmom": 0.0, "pld": 13.46535, "source": "GMOF", "synthesized": false, "topology": "pcu", "hash": "2325391798044017735235721076175848363372243799413017059195810645104515068561583569546496398967155294066629589973470367148016996806919170439880284118027282"}

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PO_1002985376007455197197682

10029853760074551971976821274311975320895977459191266770225117868297229095115093846356958056578824013513900734175912341549936187023482707835421028303080317

2025-04-16T15:42:51

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-394.084365

[]

null

1.889853

unknown

null

CO_3155232494956965240363560

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[ true, true, true ]

C24H15Al2N3O10S2

Al2C24H15N3O10S2

A24B15C10D3E2F2

[ "Al", "C", "H", "N", "O", "S" ]

[ 0.03571428571428571, 0.42857142857142855, 0.26785714285714285, 0.05357142857142857, 0.17857142857142858, 0.03571428571428571 ]

[ 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

56

6

0

[ 0, 0, 0 ]

[ "qmof_db_19010" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8250/MD_1329607816819523799848250.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Al2C24H15N3O10S2", "id": "MD_1329607816819523799848250", "lcd": 9.48823, "net_magmom": 0.0, "pld": 9.33825, "source": "GMOF", "synthesized": false, "topology": "rna", "hash": "13296078168195237998482506684597998590405358024401968576206885651163470567000272198082011704836116868402867540105742188803693470540807851500851608324560738"}

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PO_1002917691287293713893744

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2025-04-16T21:13:40

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,793.001396

[]

null

1.864149

unknown

null

CO_8183536056043533836155546

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[ true, true, true ]

C100H108Cd8N20O44

C25Cd2H27N5O11

A27B25C11D5E2

[ "C", "Cd", "H", "N", "O" ]

[ 0.35714285714285715, 0.02857142857142857, 0.38571428571428573, 0.07142857142857142, 0.15714285714285714 ]

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280

5

0

[ 0, 0, 0 ]

[ "qmof_db_10075" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2699/MD_4688462926957754097482699.json

null

{"doi": "https://doi.org/10.1021/cg8001114", "formula": "Cd8C100H108N20O44", "id": "MD_4688462926957754097482699", "lcd": 5.37674, "net_magmom": 0.0, "pld": 4.50205, "source": "CSD", "synthesized": true, "topology": "pts", "hash": "4688462926957754097482699063238861040427541985754652049937678825099800879731527880240680386370003487986700149744514851534355878654960406887988398807269687"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1003108941340602611090922

10031089413406026110909229046420443754110156668424097844968981861919490333900239566304459066739704591290845711466821733569157419833842567346720900741875860

2025-04-16T16:08:11

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-850.065075

[]

null

1.385074

unknown

null

CO_6846263232742461420446310

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[ true, true, true ]

C58H32N14O13Zn4

A58B32C14D13E4

[ "C", "H", "N", "O", "Zn" ]

[ 0.4793388429752066, 0.2644628099173554, 0.11570247933884298, 0.10743801652892562, 0.03305785123966942 ]

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121

5

0

[ 0, 0, 0 ]

[ "qmof_db_16366" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0106/MD_1339416041067131744750106.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Zn4C58H32N14O13", "id": "MD_1339416041067131744750106", "lcd": 16.77579, "net_magmom": 0.0, "pld": 11.2323, "source": "BoydWoo", "synthesized": false, "topology": "pcu", "hash": "1339416041067131744750106258889232289724766276834079938868691278399477997770505202724007589730322533214017087702580812233795890506014651169257772885612803"}

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PO_1003144919992997083567666

10031449199929970835676666829486717027804769344959049631535228158273604165650965898164023781614123816367719217364060574159358423980029602732420649276194847

2025-04-16T18:14:52

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-932.668277

[]

null

2.086607

unknown

null

CO_1160088790891061837713367

11600887908910618377133679480547931467463814305598524886321715411477799186392882804632729212610589373604344257454889058256215006728708005591168703472905928

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[ true, true, true ]

C54H10Cl10O36S10Zr6

C27Cl5H5O18S5Zr3

A27B18C5D5E5F3

[ "C", "Cl", "H", "O", "S", "Zr" ]

[ 0.42857142857142855, 0.07936507936507936, 0.07936507936507936, 0.2857142857142857, 0.07936507936507936, 0.047619047619047616 ]

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126

6

0

[ 0, 0, 0 ]

[ "qmof_db_19622" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8894/MD_6202628172020697558478894.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zr6C54Cl10H10O36S10", "id": "MD_6202628172020697558478894", "lcd": 8.4429, "net_magmom": 0.0, "pld": 4.14549, "source": "GMOF", "synthesized": false, "topology": "fcu", "hash": "6202628172020697558478894919253027275750240648626552703297500933761582774817516266704169646496950652942291001412806995381644576615564717393383194822376631"}

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PO_1003249852919711634589244

10032498529197116345892440614113598769728961089831691262706522548828917698827098074695964257452654848174630375742969291228647469264628784960810586254511808

2025-04-17T18:06:06

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,073.083835

[]

null

1.941404

unknown

null

CO_1286579420084898780610449

12865794200848987806104498509300876611180925249817948705552647835603469273256389540844240305954771257051365191293025618815427059640750724356478362238340808

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[ true, true, true ]

C80H52Cd4N4O16

C20CdH13NO4

A20B13C4DE

[ "C", "Cd", "H", "N", "O" ]

[ 0.5128205128205128, 0.02564102564102564, 0.3333333333333333, 0.02564102564102564, 0.10256410256410256 ]

[ 48, 48, 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

156

5

0

[ 0, 0, 0 ]

[ "qmof_db_495" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7637/MD_7644599973666300412957637.json

null

{"doi": "https://doi.org/10.1002/ejic.200300375", "formula": "Cd4C80H52N4O16", "id": "MD_7644599973666300412957637", "lcd": 3.04138, "net_magmom": 0.0, "pld": 2.38909, "source": "CSD", "synthesized": true, "topology": "pcu", "hash": "7644599973666300412957637344721118894579862711920922131698846562841559991248456936611999284263903843552886909799740267285322308829207089420752273856615070"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1003253479756388039067190

10032534797563880390671902650602300755716946328417847040193659922216704732004267564007367701153350694677263976682411267881230178991985536335095884381775214

2025-04-17T17:56:16

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-900.718112

[]

null

4.389122

unknown

null

CO_3038076603545061890516031

3038076603545061890516031141485623779828968076679417257057092222422391623697724714635354826804132911117884031495591942537217471792003122645798807410603507

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[ true, true, true ]

C48H48N32Zn8

C6H6N4Zn

A6B6C4D

[ "C", "H", "N", "Zn" ]

[ 0.35294117647058826, 0.35294117647058826, 0.23529411764705882, 0.058823529411764705 ]

[ 30, 30, 30, 30, 30, 30, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]

136

4

0

[ 0, 0, 0 ]

[ "qmof_db_14259" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0247/MD_3247784160792378022000247.json

null

{"doi": "https://doi.org/10.1002/chem.200700181", "formula": "Zn8C48H48N32", "id": "MD_3247784160792378022000247", "lcd": 6.31312, "net_magmom": 0.0, "pld": 2.00212, "source": "CSD", "synthesized": true, "topology": "crb", "hash": "3247784160792378022000247417685645574826057061705464094864968145388260906398805423883158843653452758940892057477027916043445334831893686232512555353604395"}

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PO_1003238169331110371617209

10032381693311103716172095740699722455952110226458055283738127484650714679791444596169846228713723678360065823383775839660515567239504972294083113133789162

2025-04-16T18:34:55

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,088.011929

[]

null

3.065579

unknown

null

CO_4263366765998369676425940

4263366765998369676425940981443005205440913375575372408026761717461974368829834482890928528760821902420823572609994390049393191631557816173139773689324249

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[ true, true, true ]

C64H48Cd2N28O16

C32CdH24N14O8

A32B24C14D8E

[ "C", "Cd", "H", "N", "O" ]

[ 0.4050632911392405, 0.012658227848101266, 0.3037974683544304, 0.17721518987341772, 0.10126582278481013 ]

[ 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

158

5

0

[ 0, 0, 0 ]

[ "qmof_db_10422" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4252/MD_5388147420467173414784252.json

null

{"doi": "https://doi.org/10.1002/chem.201600209", "formula": "Cd2C64H48N28O16", "id": "MD_5388147420467173414784252", "lcd": 4.26607, "net_magmom": 0.0, "pld": 2.8487999999999998, "source": "CSD", "synthesized": true, "hash": "5388147420467173414784252420911926058110658442802357595414668968862963845933215834137211752104703904447221296436937667439125416225008701978877551979344539"}

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PO_1000267246998967351667443

10002672469989673516674436383803513012383238441122522285658663383198509055310870466060014736956238641561453997191536296102129640495790739820968348161961602

2025-04-17T18:06:06

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-595.362036

[]

null

2.061502

unknown

null

CO_6398628266104668886051179

6398628266104668886051179666269265656749670720103430648095640636571409208372934660742993123335115957219488997863798937786699356310346021317320534498673008

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[ true, true, true ]

C40H26N2O16Zn3

A40B26C16D3E2

[ "C", "H", "N", "O", "Zn" ]

[ 0.45977011494252873, 0.2988505747126437, 0.022988505747126436, 0.1839080459770115, 0.034482758620689655 ]

[ 30, 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

87

5

0

[ 0, 0, 0 ]

[ "qmof_db_14377" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4382/MD_1336267844207578930544382.json

null

{"doi": "https://doi.org/10.1021/cg4007372", "formula": "Zn3C40H26N2O16", "id": "MD_1336267844207578930544382", "lcd": 3.61059, "net_magmom": 0.0, "pld": 1.00677, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "1336267844207578930544382223126808762785933618570202378528197264642445959386242476294463658651623167876688124909785310369185716651513911374942614033894748"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1000293673423169766906863

10002936734231697669068637181631577412081876510155466280079591774726348576897308257356228705180162065214066334545441392975094904225037695286714731607515022

2025-04-16T17:08:55

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-455.412025

[]

null

1.879996

unknown

null

CO_9515189288991922204968536

9515189288991922204968536503367013645789508780305652303781824030011135407136630747995051965324311878537601467825376534716364721538759292884053714783061537

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[ true, true, true ]

C20H28Co2N4Na2O16

C10CoH14N2NaO8

A14B10C8D2EF

[ "C", "Co", "H", "N", "Na", "O" ]

[ 0.2777777777777778, 0.027777777777777776, 0.3888888888888889, 0.05555555555555555, 0.027777777777777776, 0.2222222222222222 ]

[ 11, 11, 27, 27, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

72

6

0

[ 0, 0, 0 ]

[ "qmof_db_15579" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0353/MD_4270415172352140067340353.json

null

{"doi": "https://doi.org/10.1016/j.inoche.2014.10.037", "formula": "Co2Na2C20H28N4O16", "id": "MD_4270415172352140067340353", "lcd": 1.6433200000000001, "net_magmom": 0.0, "pld": 0.8247800000000001, "source": "CSD", "synthesized": true, "hash": "4270415172352140067340353629834055283358227883672637164274448625881040459704270064668392549463634336322746204809857238349812696044054797739723841611124555"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_1000234452583126111448005

100023445258312611144800563973652914614050711342576639894619224359924358978218659212707763769343105945839232808545211478213825118935393654421930468700701

2025-04-17T18:26:41

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,426.950067

[]

null

1.3103

unknown

null

CO_6734208012687229929318970

6734208012687229929318970974726634631283920613499876699501724071901742042576828233093719186414732953783469790349418844217013732184765782188666066103881324

4897401077804752986857897950342424857894429751622816591074398192816832979403785781164394436539397208170887064911801074364643935684423232364834640738869974

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[ true, true, true ]

C88H64Ag8N24O24

AgC11H8N3O3

A11B8C3D3E

[ "Ag", "C", "H", "N", "O" ]

[ 0.038461538461538464, 0.4230769230769231, 0.3076923076923077, 0.11538461538461539, 0.11538461538461539 ]

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208

5

0

[ 0, 0, 0 ]

[ "qmof_db_14477" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4079/MD_2309988835515994408834079.json

null

{"doi": "https://doi.org/10.1016/j.molstruc.2014.12.083", "formula": "Ag8C88H64N24O24", "id": "MD_2309988835515994408834079", "lcd": 2.36799, "net_magmom": 0.0, "pld": 1.70598, "source": "CSD", "synthesized": true, "hash": "230998883551599440883407985978196985737600213412500290869552908686382877836543761658128418232692379819928831439582540955221192151025087331872411724390533"}

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PO_1000200639248811775643369

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2025-04-16T18:54:39

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,451.48005

[]

null

3.080579

unknown

null

CO_8251648592522896130135370

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[ true, true, true ]

C100H80Cd6N8O24

C50Cd3H40N4O12

A50B40C12D4E3

[ "C", "Cd", "H", "N", "O" ]

[ 0.45871559633027525, 0.027522935779816515, 0.3669724770642202, 0.03669724770642202, 0.11009174311926606 ]

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218

5

0

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[ "qmof_db_18389" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1010/MD_5131470335247186165571010.json

null

{"formula": "Cd6C100H80N8O24", "id": "MD_5131470335247186165571010", "lcd": 5.49608, "net_magmom": 0.0, "pld": 3.59671, "source": "CoRE", "synthesized": true, "hash": "5131470335247186165571010084297436022892669800250509309159820641302351369708753926491821292486055572555881220602971040940337947856382674954357219242507686"}

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PO_1000241075262351535128136

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2025-04-16T20:22:06

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-809.676764

[]

null

0.593753

unknown

null

CO_1046432298760571208214854

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[ true, true, true ]

C54H44Cl4N8Ni2O10

C27Cl2H22N4NiO5

A27B22C5D4E2F

[ "C", "Cl", "H", "N", "Ni", "O" ]

[ 0.4426229508196721, 0.03278688524590164, 0.36065573770491804, 0.06557377049180328, 0.01639344262295082, 0.08196721311475409 ]

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122

6

0

[ 0, 0, 0 ]

[ "qmof_db_4796" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8700/MD_7421947501726928721878700.json

null

{"doi": "https://doi.org/10.1021/cg400394d", "formula": "Ni2C54Cl4H44N8O10", "id": "MD_7421947501726928721878700", "lcd": 2.58696, "net_magmom": 0.0, "pld": 1.10042, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "7421947501726928721878700768080906114697509898895753792932500992108753200539458289161072070175560966016911353660563139200883815496525378361475006218542755"}

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PO_1000241287727392957399473

1000241287727392957399473634759733735797675027311634025632163478056664750348868611777183478873194402790898873237495425263297109818795266125623077383634293

2025-04-17T17:35:57

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-218.8893

[]

null

1.025671

unknown

null

CO_7867353415448470014644898

7867353415448470014644898936998481996077027067268019813021195071570668800296167849666596502387654108524120727197747594937017638525747902305480255882617966

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[ true, true, true ]

C8H12CoN8O4

C8CoH12N8O4

A12B8C8D4E

[ "C", "Co", "H", "N", "O" ]

[ 0.24242424242424243, 0.030303030303030304, 0.36363636363636365, 0.24242424242424243, 0.12121212121212122 ]

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33

5

0

[ 0, 0, 0 ]

[ "qmof_db_12237" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5417/MD_6195123163334496157965417.json

null

{"doi": "https://doi.org/10.1016/j.poly.2005.07.042", "formula": "CoC8H12N8O4", "id": "MD_6195123163334496157965417", "lcd": 2.0061, "net_magmom": 1.0, "pld": 1.13349, "source": "CSD", "synthesized": true, "hash": "6195123163334496157965417714931096854119308924386525847944485981355580315696026015977068607964721980683810472796744852695734499989140521056729786547617312"}

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PO_1000352832212977354211216

10003528322129773542112161130577552748046808521576678681678054661539853036142500642720870391839102684537982735885381794073449341162839377063185521872040719

2025-04-16T21:13:40

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-248.117211

[]

null

0.722678

unknown

null

CO_5733383435838152648923597

5733383435838152648923597409455915328992812037083097474455050643994360683594152810246366995436904050931045231040906162904234676024951010992499058393767315

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[ true, true, true ]

C12H12Cl8Cu2N8

C6Cl4CuH6N4

A6B6C4D4E

[ "C", "Cl", "Cu", "H", "N" ]

[ 0.2857142857142857, 0.19047619047619047, 0.047619047619047616, 0.2857142857142857, 0.19047619047619047 ]

[ 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 17, 17, 17, 17, 17, 17, 17, 17 ]

42

5

0

[ 0, 0, 0 ]

[ "qmof_db_1292" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8323/MD_1615430570611034150918323.json

null

{"doi": "https://doi.org/10.1016/j.inoche.2015.03.001", "formula": "Cu2C12Cl8H12N8", "id": "MD_1615430570611034150918323", "lcd": 1.61422, "net_magmom": 2.0, "pld": 0.8560300000000001, "source": "CSD", "synthesized": true, "hash": "1615430570611034150918323654378627039720266035187412271462927998702297647113015557004356879801981966040375774994700743123712556280761221901064509961145536"}

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PO_1000384455461750291810276

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2025-04-16T17:10:53

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-746.822838

[]

null

2.273454

unknown

null

CO_1109329341316739411139839

11093293413167394111398391966251020199232703116808161133131667619382641111137632957205806322764918610828239612143761346251950147164894754108967710037953691

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[ true, true, true ]

C36H20La4N12O28

C9H5LaN3O7

A9B7C5D3E

[ "C", "H", "La", "N", "O" ]

[ 0.36, 0.2, 0.04, 0.12, 0.28 ]

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100

5

0

[ 0, 0, 0 ]

[ "qmof_db_14683" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5322/MD_8942478470054348272805322.json

null

{"doi": "https://doi.org/10.1021/ic3009392", "formula": "La4C36H20N12O28", "id": "MD_8942478470054348272805322", "lcd": 3.05821, "net_magmom": 0.0, "pld": 1.5726900000000001, "source": "CSD", "synthesized": true, "hash": "8942478470054348272805322151327257955572937094030775509767966955668398462978731508947778924585131095823810981346643418028941160379975049807250122469736606"}

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PO_1000363710768670427379683

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2025-04-16T18:41:33

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-601.853739

[]

null

1.087063

unknown

null

CO_4051514757539850635943415

405151475753985063594341520770056822488676313354450313781049594868672034358958294747959130205804529797310287210373978835842290623643946368440909901345495

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[ true, true, true ]

C44H24Cl5N5O8Zn2

C44Cl5H24N5O8Zn2

A44B24C8D5E5F2

[ "C", "Cl", "H", "N", "O", "Zn" ]

[ 0.5, 0.056818181818181816, 0.2727272727272727, 0.056818181818181816, 0.09090909090909091, 0.022727272727272728 ]

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88

6

0

[ 0, 0, 0 ]

[ "qmof_db_16605" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3868/MD_7497503909521889853653868.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Zn2C44Cl5H24N5O8", "id": "MD_7497503909521889853653868", "lcd": 10.57558, "net_magmom": 0.0, "pld": 8.23316, "source": "BoydWoo", "synthesized": false, "topology": "pcu", "hash": "749750390952188985365386887029389412899269469549006166984628076811927524377083091833128939480148009330110995218495334781951084892775182347346123055127288"}

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PO_1000668932196145285060996

10006689321961452850609961159359800474461533218845153186935367299465229790088346320394207690626420744663335552375002319585955204095533766691515333430731069

2025-04-16T21:28:46

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-492.962161

[]

null

3.185992

unknown

null

CO_1154228775767872726799299

11542287757678727267992991022342018791045985467801715842168351626817953866596479947053302794869545123774247631166518405733381687018913290853556387684353381

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[ true, true, true ]

C28H28Li4O16

C7H7LiO4

A7B7C4D

[ "C", "H", "Li", "O" ]

[ 0.3684210526315789, 0.3684210526315789, 0.05263157894736842, 0.21052631578947367 ]

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76

4

0

[ 0, 0, 0 ]

[ "qmof_db_362" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2079/MD_1121647525704664942332079.json

null

{"doi": "https://doi.org/10.1039/b312892j", "formula": "Li4C28H28O16", "id": "MD_1121647525704664942332079", "lcd": 1.78207, "net_magmom": 0.0, "pld": 0.9973200000000001, "source": "CSD", "synthesized": true, "topology": "hcb", "hash": "11216475257046649423320794598186503538472467508815571007913999358250000835189966745921815524785569397198174662914240256507257299529490056418436570393167554"}

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PO_1000672922325458829516460

1000672922325458829516460617940635616397762968234282286949818689295596704691003322450376189276699218712531298888520350729749425132515319048001619123959222

2025-04-16T18:31:36

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-661.310705

[]

null

3.128007

unknown

null

CO_6126714930929712444851828

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[ true, true, true ]

C44H36N8O8Zn2

C22H18N4O4Zn

A22B18C4D4E

[ "C", "H", "N", "O", "Zn" ]

[ 0.4489795918367347, 0.3673469387755102, 0.08163265306122448, 0.08163265306122448, 0.02040816326530612 ]

[ 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8 ]

98

5

0

[ 0, 0, 0 ]

[ "qmof_db_15681" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1028/MD_7562034648801915218411028.json

null

{"doi": "https://doi.org/10.1021/cg201025u", "formula": "Zn2C44H36N8O8", "id": "MD_7562034648801915218411028", "lcd": 4.5944, "net_magmom": 0.0, "pld": 3.39079, "source": "CSD", "synthesized": true, "topology": "dia", "hash": "7562034648801915218411028072876774494697749389068377921781091719841981112993850517364001086828356045024985335358306062889717490097871017290479326330568445"}

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PO_1000710302397318701535422

10007103023973187015354223365072315087118294624481604137883987126491731535789350277954221010384085165161391277620179287828334532675633138360310238578758609

2025-04-16T18:04:50

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-215.765195

[]

null

1.089817

unknown

null

CO_7509100315663317061273905

7509100315663317061273905649089286924439370095552027551031939535685203776595832330488930950262301819961544295256957314368016184638698956060480657818567853

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[ true, true, true ]

C12H16Br2Cu2N4

BrC6CuH8N2

A8B6C2DE

[ "Br", "C", "Cu", "H", "N" ]

[ 0.05555555555555555, 0.3333333333333333, 0.05555555555555555, 0.4444444444444444, 0.1111111111111111 ]

[ 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 35, 35, 7, 7, 7, 7 ]

36

5

0

[ 0, 0, 0 ]

[ "qmof_db_9066" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1499/MD_1149664399166067898521499.json

null

{"doi": "https://doi.org/10.1016/S1293-2558(02)01326-2", "formula": "Cu2Br2C12H16N4", "id": "MD_1149664399166067898521499", "lcd": 2.25495, "net_magmom": 0.0, "pld": 1.33809, "source": "CSD", "synthesized": true, "hash": "11496643991660678985214991465476540816439032543034638597924034087420063868323862662148844829493842516763569348607808416459205178389267365820991263965871737"}

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PO_1000886815966314904638080

10008868159663149046380805877458409737556267823261672581091540346070711224691626876173043553126722881496540194915296621952368236976614909191394787690536370

2025-04-16T21:28:46

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,916.491645

[]

null

2.155505

unknown

null

CO_6385908852795817262817594

6385908852795817262817594061482700427293049215386553963865082761069589800583036365649099007454401471771518435455426764464555458609947342824561758466875481

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[ true, true, true ]

C120H96N24O32S8Zn8

C15H12N3O4SZn

A15B12C4D3EF

[ "C", "H", "N", "O", "S", "Zn" ]

[ 0.4166666666666667, 0.3333333333333333, 0.08333333333333333, 0.1111111111111111, 0.027777777777777776, 0.027777777777777776 ]

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288

6

0

[ 0, 0, 0 ]

[ "qmof_db_8696" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3834/MD_8903222062820358130233834.json

null

{"doi": "https://doi.org/10.1021/ic400940w", "formula": "Zn8C120H96N24O32S8", "id": "MD_8903222062820358130233834", "lcd": 11.16846, "net_magmom": 0.0, "pld": 10.8772, "source": "CSD", "synthesized": true, "hash": "8903222062820358130233834172967241381111833130221791432967633411430669464448166427812040470759898197300034416904416092545186662016787706282781922224597317"}

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PO_4914357188787041898326069

4914357188787041898326069509529684504437558434449641639447961945642920120239161437177667679895856744924301433421384030351814623364243442938006978521838333

2025-04-16T20:16:40

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-568.284049

[]

null

2.194711

unknown

null

CO_1229329644577866877119085

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[ true, true, true ]

C36H28Cd2N4O14

C18CdH14N2O7

A18B14C7D2E

[ "C", "Cd", "H", "N", "O" ]

[ 0.42857142857142855, 0.023809523809523808, 0.3333333333333333, 0.047619047619047616, 0.16666666666666666 ]

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84

5

0

[ 0, 0, 0 ]

[ "qmof_db_6902" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0928/MD_1304549584106450604550928.json

null

{"doi": "https://doi.org/10.1080/00958972.2010.518235", "formula": "Cd2C36H28N4O14", "id": "MD_1304549584106450604550928", "lcd": 2.85888, "net_magmom": 0.0, "pld": 1.51822, "source": "CSD", "synthesized": true, "hash": "13045495841064506045509282729202485981518716986776208075930526262345377002660119902428150061445100348923823354584404340279172228862555317265994419093717113"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4917281266054062086149503

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2025-04-16T18:31:36

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-481.70068

[]

null

0.514893

unknown

null

CO_1259712666173072652500310

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[ true, true, true ]

C32H24Co2N4O8

C16CoH12N2O4

A16B12C4D2E

[ "C", "Co", "H", "N", "O" ]

[ 0.45714285714285713, 0.02857142857142857, 0.34285714285714286, 0.05714285714285714, 0.11428571428571428 ]

[ 27, 27, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8 ]

70

5

0

[ 0, 0, 0 ]

[ "qmof_db_10024" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5917/MD_1067350109997570113735917.json

null

{"doi": "https://doi.org/10.1021/ja500005k", "formula": "Co2C32H24N4O8", "id": "MD_1067350109997570113735917", "lcd": 2.76691, "net_magmom": 6.0, "pld": 1.8980000000000001, "source": "CSD", "synthesized": true, "topology": "dia", "hash": "10673501099975701137359176788360970483198281383018268887658242580508972151332198395165599605036422263946594699836418107171525335217923583296634878941949193"}

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PO_4919268910356203533543831

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2025-04-16T20:44:25

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,942.046659

[]

null

2.353026

unknown

null

CO_4584724698789691776763060

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[ true, true, true ]

C128H128Ag4N20O20

AgC32H32N5O5

A32B32C5D5E

[ "Ag", "C", "H", "N", "O" ]

[ 0.013333333333333334, 0.4266666666666667, 0.4266666666666667, 0.06666666666666667, 0.06666666666666667 ]

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300

5

0

[ 0, 0, 0 ]

[ "qmof_db_2782" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/6964/MD_1332111852267848211636964.json

null

{"doi": "https://doi.org/10.1039/C4CE01601G", "formula": "Ag4C128H128N20O20", "id": "MD_1332111852267848211636964", "lcd": 4.15315, "net_magmom": 0.0, "pld": 3.4401, "source": "CSD", "synthesized": true, "hash": "13321118522678482116369644243226903201811562485248687939903971124808739239238061395883469571126251411884655400135528247494453952858152921787158610128942608"}

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PO_4919987287754852009793858

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2025-04-16T15:43:44

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,600.367308

[]

null

0.81751

unknown

null

CO_2915965409211916164205414

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[ true, true, true ]

C96H64Cl4Cu4Dy4N16O40

C24ClCuDyH16N4O10

A24B16C10D4EFG

[ "C", "Cl", "Cu", "Dy", "H", "N", "O" ]

[ 0.42105263157894735, 0.017543859649122806, 0.017543859649122806, 0.017543859649122806, 0.2807017543859649, 0.07017543859649122, 0.17543859649122806 ]

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228

7

0

[ 0, 0, 0 ]

[ "qmof_db_18571" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9326/MD_8113058704205806004639326.json

null

{"formula": "Cu4Dy4C96Cl4H64N16O40", "id": "MD_8113058704205806004639326", "lcd": 4.12414, "net_magmom": 4.0, "pld": 2.77244, "source": "CoRE", "synthesized": true, "topology": "ERROR,UNKNOWN", "hash": "811305870420580600463932621566194861627960052461678691735070313526811659879905595526268865750911517025860943957317565315480164054823205786312869556383968"}

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PO_4919130671223535348834843

4919130671223535348834843441983912281392738014696724566848573416892488783500054765522055249300121208070662313860579332923728862167790064316156721595989506

2025-04-17T18:16:17

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-630.393468

[]

null

1.05455

unknown

null

CO_2192796389616073203804060

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[ true, true, true ]

C32H44I8Mn2N4O16

C16H22I4MnN2O8

A22B16C8D4E2F

[ "C", "H", "I", "Mn", "N", "O" ]

[ 0.3018867924528302, 0.41509433962264153, 0.07547169811320754, 0.018867924528301886, 0.03773584905660377, 0.1509433962264151 ]

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106

6

0

[ 0, 0, 0 ]

[ "qmof_db_4733" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3670/MD_9846492711923711088583670.json

null

{"doi": "https://doi.org/10.1002/zaac.201200210", "formula": "Mn2C32H44I8N4O16", "id": "MD_9846492711923711088583670", "lcd": 2.03767, "net_magmom": 0.0, "pld": 1.06459, "source": "CSD", "synthesized": true, "hash": "9846492711923711088583670056734588946294167673294711835956509988501791571302745390939026819250553112981137917706791826147703011615641141493946616370531316"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4919727666371152175307235

4919727666371152175307235223943240416235062829102404081666205261786899642189250370017088775383298773019227586777919732786819439434214070604383653925816753

2025-04-16T17:39:39

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-741.853147

[]

null

2.11119

unknown

null

CO_9203289798979404896324251

92032897989794048963242511540490087342535595780052361467412650246040787683512547060068510937208628365776511511051984359657692190651878749324853026996073

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[ true, true, true ]

C46H32Cd2N16O10

C23CdH16N8O5

A23B16C8D5E

[ "C", "Cd", "H", "N", "O" ]

[ 0.4339622641509434, 0.018867924528301886, 0.3018867924528302, 0.1509433962264151, 0.09433962264150944 ]

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106

5

0

[ 0, 0, 0 ]

[ "qmof_db_4679" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0561/MD_9148376544572606969610561.json

null

{"doi": "https://doi.org/10.1039/c2ce25388g", "formula": "Cd2C46H32N16O10", "id": "MD_9148376544572606969610561", "lcd": 3.00758, "net_magmom": 0.0, "pld": 1.59579, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "9148376544572606969610561516071604832038829549293140114307152350513367441537960317307914469425339194863449708408048492325233224374300067401898689578980334"}

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PO_4920282189856770043778714

4920282189856770043778714347858083879376003451742315534522897782623553935318368981613739774418259348256849569255859335553048655979652728052249899487235016

2025-04-17T18:16:17

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-755.189675

[]

null

3.136955

unknown

null

CO_1899821137491867418046994

1899821137491867418046994810492113634435578893887263816479161575533357153060996910406446332145871229797995449188932316492603675128025208855647738740478446

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[ true, true, true ]

C44H36N12O16Zn4

C11H9N3O4Zn

A11B9C4D3E

[ "C", "H", "N", "O", "Zn" ]

[ 0.39285714285714285, 0.32142857142857145, 0.10714285714285714, 0.14285714285714285, 0.03571428571428571 ]

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112

5

0

[ 0, 0, 0 ]

[ "qmof_db_8484" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0721/MD_6854738703001428392280721.json

null

{"doi": "https://doi.org/10.1080/00958972.2015.1016006", "formula": "Zn4C44H36N12O16", "id": "MD_6854738703001428392280721", "lcd": 1.81586, "net_magmom": 0.0, "pld": 0.97255, "source": "CSD", "synthesized": true, "topology": "hcb", "hash": "6854738703001428392280721548174573135028886225587641182788210036130180394340299577411003631997333948985427414578417657006707236854816870572102718846149387"}

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PO_4920556347844033590639998

4920556347844033590639998285626653206327609666752013097809755594530592545119562128590058825822412622917555561054428431976370461396714450915020422212435146

2025-04-16T17:11:09

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-875.078987

[]

null

0.960357

unknown

null

CO_1261877095179293455241057

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[ true, true, true ]

C60H30Cu6O30

C10CuH5O5

A10B5C5D

[ "C", "Cu", "H", "O" ]

[ 0.47619047619047616, 0.047619047619047616, 0.23809523809523808, 0.23809523809523808 ]

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126

4

0

[ 0, 0, 0 ]

[ "qmof_db_18453" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4303/MD_8020370438170712224984303.json

null

{"formula": "Cu6C60H30O30", "id": "MD_8020370438170712224984303", "lcd": 11.24006, "net_magmom": 0.0, "pld": 6.22631, "source": "CoRE", "synthesized": true, "topology": "nbo", "hash": "8020370438170712224984303881420090350276766882662851180357108676816027778775964194686178702168402048051252019037269851672865132728925280803488663346404266"}

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PO_4920681949932041951361946

4920681949932041951361946142093976419271062428377785473500827007746396026036579276909586676660386146586475840675588154439533935209183718853178867212948000

2025-04-16T21:04:14

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-639.747774

[]

null

3.017684

unknown

null

CO_7323524276058444716065092

7323524276058444716065092051204883779696490924399152647320015058165800230919937179927445083686414864506309474686074555354890315848912416583630056590136870

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[ true, true, true ]

C40H40Cd4Cl8N8O4

C10CdCl2H10N2O

A10B10C2D2EF

[ "C", "Cd", "Cl", "H", "N", "O" ]

[ 0.38461538461538464, 0.038461538461538464, 0.07692307692307693, 0.38461538461538464, 0.07692307692307693, 0.038461538461538464 ]

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104

6

0

[ 0, 0, 0 ]

[ "qmof_db_7115" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7774/MD_1299029636534462347267774.json

null

{"doi": "https://doi.org/10.1007/s10904-012-9710-z", "formula": "Cd4C40Cl8H40N8O4", "id": "MD_1299029636534462347267774", "lcd": 1.9198400000000002, "net_magmom": 0.0, "pld": 0.9429600000000001, "source": "CSD", "synthesized": true, "hash": "12990296365344623472677746281367122991307046816421193603465437037927692881092389972553583491280935734330148240152521173940993754156254223751944305766515455"}

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PO_4926999681920343138163694

4926999681920343138163694139204398182431930110280908876918242508370419270261214429316804749648861912732682978416932406131258374395527200901256617872300584

2025-04-16T15:41:31

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-240.180502

[]

null

4.969925

unknown

null

CO_4722135375561366698504072

4722135375561366698504072700956099216014394937095911360046120100534129092677840475519505390514064166734420439212016660351727481134271517411808415790936041

8624819475889225189959772882465745303387145561825082531747471884063977961471033585964967086078950024380422563661650775326651925220552773107744461057456742

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[ true, true, true ]

C12H28O4Zn2

C6H14O2Zn

A14B6C2D

[ "C", "H", "O", "Zn" ]

[ 0.2608695652173913, 0.6086956521739131, 0.08695652173913043, 0.043478260869565216 ]

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46

4

0

[ 0, 0, 0 ]

[ "qmof_db_10750" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9713/MD_1004290038479042215729713.json

null

{"doi": "https://doi.org/10.1002/cvde.201006881", "formula": "Zn2C12H28O4", "id": "MD_1004290038479042215729713", "lcd": 2.07497, "net_magmom": 0.0, "pld": 1.01551, "source": "CSD", "synthesized": true, "hash": "10042900384790422157297136180441066309793736074615768625222211760225454615199965571011285498578640322745798092798152866138426711018376840296588333399999057"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4918143165988786888650703

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2025-04-16T19:01:13

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-615.895499

[]

null

2.269359

unknown

null

CO_8383592397470067527102278

8383592397470067527102278218686327128404576604800402451313986374132034075852390029506932803014641704698487243306367872015157332379809406007792386811321629

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[ true, true, true ]

C32H22N4O28Sm2

C16H11N2O14Sm

A16B14C11D2E

[ "C", "H", "N", "O", "Sm" ]

[ 0.36363636363636365, 0.25, 0.045454545454545456, 0.3181818181818182, 0.022727272727272728 ]

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88

5

0

[ 0, 0, 0 ]

[ "qmof_db_14302" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1603/MD_6493474686598104180021603.json

null

{"doi": "https://doi.org/10.1080/00958970600763169", "formula": "Sm2C32H22N4O28", "id": "MD_6493474686598104180021603", "lcd": 2.49696, "net_magmom": 0.0, "pld": 1.65569, "source": "CSD", "synthesized": true, "hash": "6493474686598104180021603372955748432904788746634891950348104892770220388621104884981269998801807695734329264790748701983239603184154145287187445892541875"}

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PO_4918753114822637269041475

4918753114822637269041475836000412164331033004847695976705643911424136866379419958350242280584880767670787651949906133635614386766852808436228127898550321

2025-04-16T22:04:30

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-265.24728

[]

null

0.846064

unknown

null

CO_1271492189526832728624174

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[ true, true, true ]

C16H12CuF6N4Si

C16CuF6H12N4Si

A16B12C6D4EF

[ "C", "Cu", "F", "H", "N", "Si" ]

[ 0.4, 0.025, 0.15, 0.3, 0.1, 0.025 ]

[ 29, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 9, 9, 9, 9, 9, 9 ]

40

6

0

[ 0, 0, 0 ]

[ "qmof_db_19467" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4901/MD_2589662852202492477604901.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "CuC16F6H12N4Si", "id": "MD_2589662852202492477604901", "lcd": 6.0643, "net_magmom": 1.0, "pld": 5.51708, "source": "GMOF", "synthesized": false, "topology": "sql", "hash": "2589662852202492477604901559472490300916441914174871807389933426915208536128661607016057073492204586844458619627409394511964366559997920726245655611617869"}

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PO_4918359068598270020297661

4918359068598270020297661472885657051708117088939149341665781874198726503105851278073341297684318618498109058904420200106207477360386178510663849646009467

2025-04-16T20:26:39

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-479.151483

[]

null

3.034778

unknown

null

CO_9414005493836467823391785

9414005493836467823391785151549925759985697705482629323067005086785270351327518862493500228634886426220372032046735769062361933985834483629169118747032022

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[ true, true, true ]

C32H28K4O8S4

C8H7KO2S

A8B7C2DE

[ "C", "H", "K", "O", "S" ]

[ 0.42105263157894735, 0.3684210526315789, 0.05263157894736842, 0.10526315789473684, 0.05263157894736842 ]

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76

5

0

[ 0, 0, 0 ]

[ "qmof_db_6852" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5350/MD_7474149063148541224395350.json

null

{"doi": "https://doi.org/10.1021/ic9808091", "formula": "K4C32H28O8S4", "id": "MD_7474149063148541224395350", "lcd": 1.49505, "net_magmom": 0.0, "pld": 1.07569, "source": "CSD", "synthesized": true, "topology": "fes", "hash": "7474149063148541224395350467283721807722107145860134631604572081965972548113610139589950658950931820244952646955688307728295228888849858804500059434890054"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4923907857244534467659120

4923907857244534467659120553521965373209292358970527384820055155210509890847972858096759458691381535921436694783124576969206347734521858980583919409414722

2025-04-16T16:54:28

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-2,050.741249

[]

null

0.820538

unknown

null

CO_7596465069642456207252376

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[ true, true, true ]

C144H96Cu8N24O24

C18CuH12N3O3

A18B12C3D3E

[ "C", "Cu", "H", "N", "O" ]

[ 0.4864864864864865, 0.02702702702702703, 0.32432432432432434, 0.08108108108108109, 0.08108108108108109 ]

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296

5

0

[ 0, 0, 0 ]

[ "qmof_db_18311" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/6320/MD_1325774406977930143856320.json

null

{"formula": "Cu8C144H96N24O24", "id": "MD_1325774406977930143856320", "lcd": 8.67938, "net_magmom": 8.0, "pld": 4.94803, "source": "CoRE", "synthesized": true, "topology": "pcu", "hash": "13257744069779301438563209986102490182961239788311254868621681563796289126016788665386917264871478603236450458027720758589763873920105444189444985454650638"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4923471932357962392379390

4923471932357962392379390767217183457647516098009867623759533266841036094416201489203317452669635360048540339350797291588282882820851956803683876303892482

2025-04-16T18:08:14

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-734.195742

[]

null

0.452835

unknown

null

CO_1144483568597833294283196

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[ true, true, true ]

C46H50Cu3N4O12

C46Cu3H50N4O12

A50B46C12D4E3

[ "C", "Cu", "H", "N", "O" ]

[ 0.4, 0.02608695652173913, 0.43478260869565216, 0.034782608695652174, 0.10434782608695652 ]

[ 29, 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

115

5

0

[ 0, 0, 0 ]

[ "qmof_db_7409" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1324/MD_1672918663156516478441324.json

null

{"doi": "https://doi.org/10.1080/00958970802044178", "formula": "Cu3C46H50N4O12", "id": "MD_1672918663156516478441324", "lcd": 3.66068, "net_magmom": 1.0, "pld": 1.05276, "source": "CSD", "synthesized": true, "hash": "1672918663156516478441324949026379677514033506783882875450489630913490752007999869302932401242859913890134700260705883760335188191163890049144012620411379"}

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PO_4922088771557519698766770

492208877155751969876677029609437092093187059476407327251666084490460773238029431854723918825888540050345309753479940748333951062189736020113571663634775

2025-04-16T15:44:05

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-655.848734

[]

null

0.62662

unknown

null

CO_1169976150520946107622987

1169976150520946107622987668037843066780700373935114891937015233244156872566368053963346782199510973115155748871057608778320045985552185232773413900228821

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[ true, true, true ]

C48H32Cl4Cu2Fe2N4S8

C24Cl2CuFeH16N2S4

A24B16C4D2E2FG

[ "C", "Cl", "Cu", "Fe", "H", "N", "S" ]

[ 0.48, 0.04, 0.02, 0.02, 0.32, 0.04, 0.08 ]

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100

7

0

[ 0, 0, 0 ]

[ "qmof_db_5993" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2646/MD_1373472264419828755842646.json

null

{"doi": "https://doi.org/10.1002/zaac.200900084", "formula": "Cu2Fe2C48Cl4H32N4S8", "id": "MD_1373472264419828755842646", "lcd": 4.11078, "net_magmom": 0.0, "pld": 2.19272, "source": "CSD", "synthesized": true, "hash": "1373472264419828755842646829585796714764387245116046009298498996663959630175428968514480994450844457632663912462743633416016665011053057934660291365406654"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4922431558686646066316177

4922431558686646066316177509433174839480084240020365427668262574261699916226076618325810990927136458098973189634131229062173442726416070875587603771273354

2025-04-16T17:16:57

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-439.698411

[]

null

2.590501

unknown

null

CO_8488436305189357997487066

8488436305189357997487066020515204343565970517982810118622588079928849831378964942881950602265395933576135121924981020066614568862814211180780297574717593

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[ true, true, true ]

C18H22N2O18P2S2Tb2

C9H11NO9PSTb

A11B9C9DEFG

[ "C", "H", "N", "O", "P", "S", "Tb" ]

[ 0.2727272727272727, 0.3333333333333333, 0.030303030303030304, 0.2727272727272727, 0.030303030303030304, 0.030303030303030304, 0.030303030303030304 ]

[ 65, 65, 15, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

66

7

0

[ 0, 0, 0 ]

[ "qmof_db_10461" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4950/MD_1305042788578264429854950.json

null

{"doi": "https://doi.org/10.1021/acs.inorgchem.6b00280", "formula": "Tb2C18H22N2O18P2S2", "id": "MD_1305042788578264429854950", "lcd": 2.10834, "net_magmom": 0.0, "pld": 0.8855200000000001, "source": "CSD", "synthesized": true, "topology": "bey", "hash": "13050427885782644298549507456714032003744384564989049344231298542284043108704803364341113959955954367510962677945953490357663527910131240544758375900476162"}

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PO_4924986784378454436178706

4924986784378454436178706008622142018489549730440470476561685910570331594767713213578593916278253524895611330880324763640239295863181271305197633597818836

2025-04-16T18:30:57

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-483.533489

[]

null

0.728384

unknown

null

CO_4804269007351534228886546

4804269007351534228886546040354274768563697324805001463534738683939013012516547169770681558782495332315630125372180606950702451672249062074569770864151015

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[ true, true, true ]

C32H18N2O16Zn2

C16H9NO8Zn

A16B9C8DE

[ "C", "H", "N", "O", "Zn" ]

[ 0.45714285714285713, 0.2571428571428571, 0.02857142857142857, 0.22857142857142856, 0.02857142857142857 ]

[ 30, 30, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

70

5

0

[ 0, 0, 0 ]

[ "qmof_db_16693" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5948/MD_1294166925179994598765948.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Zn2C32H18N2O16", "id": "MD_1294166925179994598765948", "lcd": 7.22324, "net_magmom": 0.0, "pld": 3.99149, "source": "BoydWoo", "synthesized": false, "topology": "pcu", "hash": "12941669251799945987659485696126899079232303024912430062884561145670706742946502574039913470136118309041727589706170659885711407437755151589269250871154262"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4924982444057807799902008

4924982444057807799902008327960140174572529302376383243830581832857620952794756496621597291348838001914485901606370296559233450820674256729612257240107843

2025-04-16T17:38:31

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-513.078045

[]

null

2.230508

unknown

null

CO_1322719996482797622150724

13227199964827976221507248963319622550448181791146422329648107252844428511406227340350574575539661608693156677856588326948935686383575971951376723867153895

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[ true, true, true ]

C30H32Cd2N4O12

C15CdH16N2O6

A16B15C6D2E

[ "C", "Cd", "H", "N", "O" ]

[ 0.375, 0.025, 0.4, 0.05, 0.15 ]

[ 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

80

5

0

[ 0, 0, 0 ]

[ "qmof_db_10751" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0861/MD_6331110357553281191870861.json

null

{"doi": "https://doi.org/10.1107/S1600536812019101", "formula": "Cd2C30H32N4O12", "id": "MD_6331110357553281191870861", "lcd": 2.27088, "net_magmom": 0.0, "pld": 0.95213, "source": "CSD", "synthesized": true, "hash": "6331110357553281191870861956141228836136190061443787783529709500687721098535954861811833890300486277481852939111629574193678205343396628024591736482634135"}

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PO_4924357922791630839487322

4924357922791630839487322895092986514784759213152588481098925845973900228898412733397233557405395534744477064027803756363266277850275577821686758948962192

2025-04-16T18:15:45

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-508.870653

[]

null

3.265352

unknown

null

CO_4613198850064272903689718

4613198850064272903689718746752740267661839204808835117323080823648342006513135444274566707695904289674376561785585257553779170591444154446762890407742414

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[ true, true, true ]

C22H30N6O18Y2

C11H15N3O9Y

A15B11C9D3E

[ "C", "H", "N", "O", "Y" ]

[ 0.28205128205128205, 0.38461538461538464, 0.07692307692307693, 0.23076923076923078, 0.02564102564102564 ]

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78

5

0

[ 0, 0, 0 ]

[ "qmof_db_9734" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0112/MD_8460075322649289069950112.json

null

{"doi": "https://doi.org/10.1016/j.jallcom.2007.04.198", "formula": "Y2C22H30N6O18", "id": "MD_8460075322649289069950112", "lcd": 2.19574, "net_magmom": 0.0, "pld": 1.2936, "source": "CSD", "synthesized": true, "topology": "hbt", "hash": "846007532264928906995011291957149020079019916476722471393519278950416861725767586517175537766641479629595352289923242272851554641555579374219427379242167"}

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PO_4921806461149229868500736

4921806461149229868500736581408665713121020680448218839031059557400462813940175732688771429621430947167964505562086464545105657770248418130624891445425562

2025-04-16T15:44:31

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-747.762603

[]

null

2.716654

unknown

null

CO_2427579172924853960717246

2427579172924853960717246965588875812823492393775378655848136044545890325707398319010847569238462063534444698891220752193909800256502417854157430819483571

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[ true, true, true ]

C42H40N8O18Tb2

C21H20N4O9Tb

A21B20C9D4E

[ "C", "H", "N", "O", "Tb" ]

[ 0.38181818181818183, 0.36363636363636365, 0.07272727272727272, 0.16363636363636364, 0.01818181818181818 ]

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110

5

0

[ 0, 0, 0 ]

[ "qmof_db_16075" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/6530/MD_8311393143157958943376530.json

null

{"doi": "https://doi.org/10.1039/C3DT32861A", "formula": "Tb2C42H40N8O18", "id": "MD_8311393143157958943376530", "lcd": 5.07009, "net_magmom": 0.0, "pld": 2.07235, "source": "CSD", "synthesized": true, "hash": "8311393143157958943376530417506625093777701760597149988913467266564501339979887752845957585801954726079085647896151692737415404152477733417044768230984549"}

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PO_4921609911723400402348935

4921609911723400402348935607245926473436683068034266216287223782430833958910042131823112488336268687319791234943036927699341887121124542726197501680924490

2025-04-16T17:15:37

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-736.836605

[]

null

2.486575

unknown

null

CO_9216521520171846812263427

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[ true, true, true ]

C50H33Al4NO20

Al4C50H33NO20

A50B33C20D4E

[ "Al", "C", "H", "N", "O" ]

[ 0.037037037037037035, 0.46296296296296297, 0.3055555555555556, 0.009259259259259259, 0.18518518518518517 ]

[ 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

108

5

0

[ 0, 0, 0 ]

[ "qmof_db_17531" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4366/MD_5410849414069161498884366.json

null

{"doi": "https://doi.org/10.24435/materialscloud:2018.0016/v3", "formula": "Al4C50H33NO20", "id": "MD_5410849414069161498884366", "lcd": 6.62539, "net_magmom": 0.0, "pld": 5.71187, "source": "BoydWoo", "synthesized": false, "topology": "rna", "hash": "5410849414069161498884366260854821381447300430343159420961306750930573772007563979982902656619687109111113066771083008506541334974640392858499085958071630"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4921645840651914741766399

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2025-04-16T15:42:34

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-405.616812

[]

null

4.985165

unknown

null

CO_3528418060433950031447119

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[ true, true, true ]

C12H36N4O12P4Zn4

C3H9NO3PZn

A9B3C3DEF

[ "C", "H", "N", "O", "P", "Zn" ]

[ 0.16666666666666666, 0.5, 0.05555555555555555, 0.16666666666666666, 0.05555555555555555, 0.05555555555555555 ]

[ 30, 30, 30, 30, 15, 15, 15, 15, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

72

6

0

[ 0, 0, 0 ]

[ "qmof_db_15632" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8108/MD_9372751004436237166128108.json

null

{"doi": "https://doi.org/10.7503/cjcu20131279", "formula": "Zn4C12H36N4O12P4", "id": "MD_9372751004436237166128108", "lcd": 3.21404, "net_magmom": 0.0, "pld": 1.77358, "source": "CSD", "synthesized": true, "topology": "dmc", "hash": "9372751004436237166128108015344582639801616756643556212356599198513733378016091851273516329153144358413601179337026066073111621146389988450424669159599140"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4921839119455100111772351

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2025-04-16T15:44:08

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-479.476106

[]

null

2.061481

unknown

null

CO_1062416376251944572642360

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[ true, true, true ]

C24H12Ag4Ca2N8O18

Ag2C12CaH6N4O9

A12B9C6D4E2F

[ "Ag", "C", "Ca", "H", "N", "O" ]

[ 0.058823529411764705, 0.35294117647058826, 0.029411764705882353, 0.17647058823529413, 0.11764705882352941, 0.2647058823529412 ]

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68

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0

[ 0, 0, 0 ]

[ "qmof_db_4994" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4898/MD_1052944469212663148534898.json

null

{"doi": "https://doi.org/10.1016/j.jssc.2013.10.022", "formula": "Ag4Ca2C24H12N8O18", "id": "MD_1052944469212663148534898", "lcd": 1.4753100000000001, "net_magmom": 0.0, "pld": 0.5838800000000001, "source": "CSD", "synthesized": true, "hash": "10529444692126631485348986039620698099685803441793656105682110960610569233448732125261451756343032091150793645891203132394378516664895161304185710373054231"}

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PO_4921263711118194928051881

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2025-04-16T21:43:16

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-502.26657

[]

null

2.975789

unknown

null

CO_1133881763508637930912260

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[ true, true, true ]

C28H12Cs8N4O20

C7Cs2H3NO5

A7B5C3D2E

[ "C", "Cs", "H", "N", "O" ]

[ 0.3888888888888889, 0.1111111111111111, 0.16666666666666666, 0.05555555555555555, 0.2777777777777778 ]

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72

5

0

[ 0, 0, 0 ]

[ "qmof_db_834" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/1607/MD_1234466485885968709801607.json

null

{"doi": "https://doi.org/10.1080/1061027031000073045", "formula": "Cs8C28H12N4O20", "id": "MD_1234466485885968709801607", "lcd": 1.99546, "net_magmom": 0.0, "pld": 0.8326600000000001, "source": "CSD", "synthesized": true, "hash": "1234466485885968709801607328572076504067106738082149509861509444674614792477009863451267152165749778020035790459172603918682637637678854023204699638659839"}

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PO_4929577662875419176656246

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2025-04-16T18:11:11

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,238.671576

[]

null

2.554399

unknown

null

CO_4500833882624218001862876

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[ true, true, true ]

C96F48O26Zn8

C48F24O13Zn4

A48B24C13D4

[ "C", "F", "O", "Zn" ]

[ 0.5393258426966292, 0.2696629213483146, 0.14606741573033707, 0.0449438202247191 ]

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178

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0

[ 0, 0, 0 ]

[ "qmof_db_20092" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0883/MD_1041618893998207612830883.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zn8C96F48O26", "id": "MD_1041618893998207612830883", "lcd": 24.86835, "net_magmom": 0.0, "pld": 14.20178, "source": "GMOF", "synthesized": false, "topology": "pcu", "hash": "10416188939982076128308832499668230811477381845338073305951562921527424675204656798079190072485105688787654859382489527882116086507717701518343141432440434"}

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PO_4929533909808967621634624

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2025-04-17T17:45:49

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-548.522876

[]

null

0.92621

unknown

null

CO_8910391712324510059809202

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[ true, true, true ]

C34H28Cu2N4O14

C17CuH14N2O7

A17B14C7D2E

[ "C", "Cu", "H", "N", "O" ]

[ 0.4146341463414634, 0.024390243902439025, 0.34146341463414637, 0.04878048780487805, 0.17073170731707318 ]

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82

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0

[ 0, 0, 0 ]

[ "qmof_db_505" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7177/MD_2392194775098113155287177.json

null

{"doi": "https://doi.org/10.1021/ja070924n", "formula": "Cu2C34H28N4O14", "id": "MD_2392194775098113155287177", "lcd": 1.97186, "net_magmom": 0.0, "pld": 0.83938, "source": "CSD", "synthesized": true, "hash": "2392194775098113155287177695909563015225424299724498029463150273833161374540398204180908141357051667385391836477503409911209466962458961168461319656941957"}

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PO_4928744923000881825856079

4928744923000881825856079301875291578476356901073205530765687285509741527462306950606073532689144586584828826889499786704052992591407797536495694419302597

2025-04-16T16:26:41

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-430.47248

[]

null

3.390434

unknown

null

CO_9361177467626409877202333

9361177467626409877202333641489959127677160908802234529657284723889655492489567049984729664908606391529305684395928692505723189740136098764333423638492100

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[ true, true, true ]

C24H24Cd2N4O12

C12CdH12N2O6

A12B12C6D2E

[ "C", "Cd", "H", "N", "O" ]

[ 0.36363636363636365, 0.030303030303030304, 0.36363636363636365, 0.06060606060606061, 0.18181818181818182 ]

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66

5

0

[ 0, 0, 0 ]

[ "qmof_db_14793" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/2504/MD_6681856428746113947832504.json

null

{"doi": "https://doi.org/10.1002/zaac.200700057", "formula": "Cd2C24H24N4O12", "id": "MD_6681856428746113947832504", "lcd": 1.5924, "net_magmom": 0.0, "pld": 0.7873, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "6681856428746113947832504571102350925119136299188068698192085947982043976139828508272267504086505999624962675104525275244661984022251620305351297791908248"}

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PO_4927684977576247120121752

4927684977576247120121752019717239342658343640364221947399208518218518224936858849343129929305741757485145240105599743467229905233663501945691274223760492

2025-04-16T15:42:59

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-585.163826

[]

null

4.443947

unknown

null

CO_7888196481062282452283944

7888196481062282452283944290356632432101683618024032311292014443216363842949510883277936558215710498040322362110258643308194761878629054914340391174280880

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[ true, true, true ]

C24H32O28Sm4

C6H8O7Sm

A8B7C6D

[ "C", "H", "O", "Sm" ]

[ 0.2727272727272727, 0.36363636363636365, 0.3181818181818182, 0.045454545454545456 ]

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88

4

0

[ 0, 0, 0 ]

[ "qmof_db_15286" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/7791/MD_9033362907242035475667791.json

null

{"doi": "https://doi.org/10.1021/ic060807d", "formula": "Sm4C24H32O28", "id": "MD_9033362907242035475667791", "lcd": 2.8713100000000003, "net_magmom": 0.0, "pld": 1.44051, "source": "CSD", "synthesized": true, "hash": "9033362907242035475667791602920041482455195443579173917649946360060329890059727276179373717126164501751152145140034385753209665910646242365667131132522167"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4927696184110812541258759

4927696184110812541258759371498452945088782171013780807082001644430776322171455909212094232830590690793958913000259165545772897925994171839856898681947480

2025-04-16T17:57:37

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-663.990664

[]

null

3.507675

unknown

null

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[ true, true, true ]

C36H16F12Li4N16O12

C9F3H4LiN4O3

A9B4C4D3E3F

[ "C", "F", "H", "Li", "N", "O" ]

[ 0.375, 0.125, 0.16666666666666666, 0.041666666666666664, 0.16666666666666666, 0.125 ]

[ 3, 3, 3, 3, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]

96

6

0

[ 0, 0, 0 ]

[ "qmof_db_8962" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0454/MD_2085522511179532121410454.json

null

{"doi": "https://doi.org/10.1021/jp412601x", "formula": "Li4C36F12H16N16O12", "id": "MD_2085522511179532121410454", "lcd": 2.34171, "net_magmom": 0.0, "pld": 0.9116200000000001, "source": "CSD", "synthesized": true, "hash": "2085522511179532121410454093521703896003504325003696653620828408933397994277122699976317736975887497276031207362386115612061181356816858110098211361948771"}

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PO_4933282486728058915496667

4933282486728058915496667840598643137055245280217106236135999281499944081780658154688127785896572935583942403282046231992176852119179354619856148280785575

2025-04-16T18:43:29

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,998.259525

[]

null

0.827501

unknown

null

CO_6947697119975666238360254

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[ true, true, true ]

C128H80Cu8N32O32S8

C16CuH10N4O4S

A16B10C4D4EF

[ "C", "Cu", "H", "N", "O", "S" ]

[ 0.4444444444444444, 0.027777777777777776, 0.2777777777777778, 0.1111111111111111, 0.1111111111111111, 0.027777777777777776 ]

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288

6

0

[ 0, 0, 0 ]

[ "qmof_db_9891" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5200/MD_1107618325710622632955200.json

null

{"doi": "https://doi.org/10.1039/b919381m", "formula": "Cu8C128H80N32O32S8", "id": "MD_1107618325710622632955200", "lcd": 4.73086, "net_magmom": 8.0, "pld": 1.02964, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "11076183257106226329552001913362679410504414207258164958142492228917139142096844872262900479884987363798028293307581582334793552169329436286621798470109261"}

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PO_4933658172913700423652770

4933658172913700423652770771377421862952029355873510741401900363586025651673395367793090743788943114592493336022094204383364515525207456392896573903226977

2025-04-16T18:43:26

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-370.773092

[]

null

3.635777

unknown

null

CO_1264084265187834743973531

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[ true, true, true ]

C16H44N2O2Si4Sr

A44B16C4D2E2F

[ "C", "H", "N", "O", "Si", "Sr" ]

[ 0.2318840579710145, 0.6376811594202898, 0.028985507246376812, 0.028985507246376812, 0.057971014492753624, 0.014492753623188406 ]

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69

6

0

[ 0, 0, 0 ]

[ "qmof_db_13039" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8253/MD_6657981614331158412248253.json

null

{"formula": "SrC16H44N2O2Si4", "id": "MD_6657981614331158412248253", "lcd": 1.99572, "net_magmom": 0.0, "pld": 1.15651, "source": "CSD", "synthesized": true, "hash": "6657981614331158412248253657408338247397965203332566614527953815876167663837011026136518705939664137137628255016093870819875464956098294903247811695038144"}

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PO_4935460327260721148856244

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2025-04-16T20:10:41

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-596.848004

[]

null

2.914627

unknown

null

CO_1696899161307856110743931

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[ true, true, true ]

C28H26N18O12S2Zn3

A28B26C18D12E3F2

[ "C", "H", "N", "O", "S", "Zn" ]

[ 0.3146067415730337, 0.29213483146067415, 0.20224719101123595, 0.1348314606741573, 0.02247191011235955, 0.033707865168539325 ]

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89

6

0

[ 0, 0, 0 ]

[ "qmof_db_18739" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3684/MD_1281845050519399653303684.json

null

{"formula": "Zn3C28H26N18O12S2", "id": "MD_1281845050519399653303684", "lcd": 4.26954, "net_magmom": 0.0, "pld": 3.28768, "source": "CoRE", "synthesized": true, "topology": "fsc", "hash": "12818450505193996533036842310340997743253638654978881284291255101226490350808991095464007478097877436416227420637177197526215968334838240738275557939545025"}

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PO_4931440695168415682030340

4931440695168415682030340124831555716811302446321485845554665333845227434308659577636885859866976939441492236376766175373363970012222196157072255596576806

2025-04-16T21:37:17

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-847.099183

[]

null

3.026014

unknown

null

CO_1700522324628418834512600

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[ true, true, true ]

C60H68In4S8

C15H17InS2

A17B15C2D

[ "C", "H", "In", "S" ]

[ 0.42857142857142855, 0.4857142857142857, 0.02857142857142857, 0.05714285714285714 ]

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140

4

0

[ 0, 0, 0 ]

[ "qmof_db_4539" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/5419/MD_8998187730060701779695419.json

null

{"doi": "https://doi.org/10.1107/S2056989017003498", "formula": "In4C60H68S8", "id": "MD_8998187730060701779695419", "lcd": 1.96332, "net_magmom": 0.0, "pld": 0.97033, "source": "CSD", "synthesized": true, "hash": "8998187730060701779695419667110773159262892855519358773643694023577762771169245163678494719982757934560352161020996627630760848915322553938703598333871842"}

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PO_4931069882221638750674877

4931069882221638750674877013975713261157703584883563995159103518959477856928903833212307544320135090166433523345613158752220081299500385724267034223200078

2025-04-16T18:44:42

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-503.061161

[]

null

1.290928

unknown

null

CO_1029914172258202367901623

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[ true, true, true ]

C26H42Cd2N12Ni2

C13CdH21N6Ni

A21B13C6DE

[ "C", "Cd", "H", "N", "Ni" ]

[ 0.30952380952380953, 0.023809523809523808, 0.5, 0.14285714285714285, 0.023809523809523808 ]

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84

5

0

[ 0, 0, 0 ]

[ "qmof_db_18405" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/6363/MD_6681216268779418463766363.json

null

{"formula": "Cd2Ni2C26H42N12", "id": "MD_6681216268779418463766363", "lcd": 4.30425, "net_magmom": 2.0, "pld": 3.8626, "source": "CoRE", "synthesized": true, "topology": "fsc", "hash": "6681216268779418463766363636021361532590235813940919175748530113918512625612117044166997364886365921652590931982687892023577912443015026360497164097729956"}

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PO_4931037541151386037856688

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2025-04-16T21:22:14

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,756.391088

[]

null

0.834993

unknown

null

CO_1061831746292639753594371

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C108H120N16Ni4O24

C27H30N4NiO6

A30B27C6D4E

[ "C", "H", "N", "Ni", "O" ]

[ 0.39705882352941174, 0.4411764705882353, 0.058823529411764705, 0.014705882352941176, 0.08823529411764706 ]

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[ "qmof_db_7883" ]

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data/MD/8633/MD_4047510223139508485128633.json

data/MD/7716/MD_1143164090213287013987716.json

null

{"doi": "https://doi.org/10.1016/j.poly.2017.12.008", "formula": "Ni4C108H120N16O24", "id": "MD_1143164090213287013987716", "lcd": 4.21088, "net_magmom": 0.0, "pld": 2.89501, "source": "CSD", "synthesized": true, "topology": "sql", "hash": "11431640902132870139877162538393328362052321801695321304543755295761328618759467464343118641361923662909246465392318593056692346619555838136025513750802304"}

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PO_4931618664785926743002403

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2025-04-16T18:36:30

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-448.42219

[]

null

2.398575

unknown

null

CO_5676343696454318531658232

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[ true, true, true ]

C24H20Cd2N8O10S4

C12CdH10N4O5S2

A12B10C5D4E2F

[ "C", "Cd", "H", "N", "O", "S" ]

[ 0.35294117647058826, 0.029411764705882353, 0.29411764705882354, 0.11764705882352941, 0.14705882352941177, 0.058823529411764705 ]

[ 48, 48, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

68

6

0

[ 0, 0, 0 ]

[ "qmof_db_13030" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8577/MD_9184899029236546567588577.json

null

{"doi": "https://doi.org/10.1021/cg700839p", "formula": "Cd2C24H20N8O10S4", "id": "MD_9184899029236546567588577", "lcd": 2.61317, "net_magmom": 0.0, "pld": 0.7995200000000001, "source": "CSD", "synthesized": true, "hash": "9184899029236546567588577380600549367289044901023693350005885987904791981086693332075762900658030896703991578065407344813603579136514078575196212092263400"}

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PO_4931098005427252936054622

4931098005427252936054622536703503827067517209589989670210289761161826478965149029871155785252327533096158875214103364601144711307931486605191659780329717

2025-04-16T21:30:02

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-1,297.046878

[]

null

0.441464

unknown

null

CO_7788005154059310677030186

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[ true, true, true ]

C72H64Cu6N24O26

C36Cu3H32N12O13

A36B32C13D12E3

[ "C", "Cu", "H", "N", "O" ]

[ 0.375, 0.03125, 0.3333333333333333, 0.125, 0.13541666666666666 ]

[ 29, 29, 29, 29, 29, 29, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

192

5

0

[ 0, 0, 0 ]

[ "qmof_db_15824" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4760/MD_3700376919374120622254760.json

null

{"doi": "https://doi.org/10.1021/ic015609v", "formula": "Cu6C72H64N24O26", "id": "MD_3700376919374120622254760", "lcd": 4.25283, "net_magmom": 0.0, "pld": 2.74831, "source": "CSD", "synthesized": true, "topology": "bex", "hash": "370037691937412062225476039266948992112593905988391080093081544698126239694692196631465806460438333865441883676567419611213394590102828423400691440830804"}

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PO_4931080123888873138042929

4931080123888873138042929169298787088643072018793137311700967829384864479544800549631422611814736734246701123114065529445327209122309967007646648610479287

2025-04-16T17:25:18

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-956.447346

[]

null

2.919518

unknown

null

CO_1162246885153723380070869

11622468851537233800708693344896673519149974639874317306302537615782296854485458795650850012242734116591748836558597237874704422577313249179228724795439278

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[ true, true, true ]

C54H40O32Zr6

C27H20O16Zr3

A27B20C16D3

[ "C", "H", "O", "Zr" ]

[ 0.4090909090909091, 0.30303030303030304, 0.24242424242424243, 0.045454545454545456 ]

[ 40, 40, 40, 40, 40, 40, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]

132

4

0

[ 0, 0, 0 ]

[ "qmof_db_19569" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/4961/MD_1205406102931037146234961.json

null

{"doi": "https://figshare.com/s/ec378d7315581e48f1e4", "formula": "Zr6C54H40O32", "id": "MD_1205406102931037146234961", "lcd": 7.5587, "net_magmom": 0.0, "pld": 3.24691, "source": "GMOF", "synthesized": false, "topology": "fcu", "hash": "12054061029310371462349611134535215666495022945698286005715166368947258058363185499715926793859876800148166505444814357493468267167851281618453893778894375"}

{"input": {"Stage 1": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 2": {"xc": "PBE", "ivdw": 12, "encut": 400, "kppab": 100, "isif": 2, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 0.001, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 250, "ediffg": -0.05, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 3": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 100, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 4": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": 3, "ibrion": 2, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": 3, "lreal": false, "nsw": 30, "ediffg": -0.03, "lorbit": 11, "isym": 0, "symprec": 1e-07}, "Stage 5": {"xc": "PBE", "ivdw": 12, "encut": 520, "kppab": 1000, "isif": null, "ibrion": null, "prec": "Accurate", "ismear": 0, "sigma": 0.01, "ediff": 1e-05, "algo": "Fast", "nelm": 150, "nelmin": null, "lreal": false, "nsw": 0, "ediffg": null, "lorbit": 11, "isym": 0, "symprec": 1e-07}}, "hash": "4047510223139508485128633044286961459885952250392654507807279777940659601678911533713246677150514930434995634221517520158426670847318758588550853088834096", "id": "MD_4047510223139508485128633"}

PO_4936175091598826002484583

4936175091598826002484583117075822289847463998940812423848511017269606185975926974214041033297653519518936530892788630361647558287199555495034304023648829

2025-04-16T17:18:29

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-545.971448

[]

null

2.023227

unknown

null

CO_1260789148106420594481918

1260789148106420594481918642282202745752559208034245765617746458211722447474713501612230781815901670132669417059653137404573473347580507002081841478721621

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[ true, true, true ]

C36H24I4N12S4Zn2

C18H12I2N6S2Zn

A18B12C6D2E2F

[ "C", "H", "I", "N", "S", "Zn" ]

[ 0.43902439024390244, 0.2926829268292683, 0.04878048780487805, 0.14634146341463414, 0.04878048780487805, 0.024390243902439025 ]

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82

6

0

[ 0, 0, 0 ]

[ "qmof_db_13533" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/9583/MD_4902221169874270456719583.json

null

{"doi": "https://doi.org/10.1002/zaac.201300685", "formula": "Zn2C36H24I4N12S4", "id": "MD_4902221169874270456719583", "lcd": 3.12855, "net_magmom": 0.0, "pld": 1.33125, "source": "CSD", "synthesized": true, "hash": "49022211698742704567195835066871180493559369559794867304794757447818333066759202261266353455143781893261057323174686451016962153636295697479478436540418"}

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PO_4937096164725730011095984

4937096164725730011095984493709363709689242148674174854239418803198105596835356125031595814995038004727859322777838834162264774116200871841795136719189285

2025-04-16T20:30:11

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-563.970685

[]

null

3.358541

unknown

null

CO_1310831293782747226598085

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[ true, true, true ]

C20H16Dy4N8O28S2

C10Dy2H8N4O14S

A14B10C8D4E2F

[ "C", "Dy", "H", "N", "O", "S" ]

[ 0.2564102564102564, 0.05128205128205128, 0.20512820512820512, 0.10256410256410256, 0.358974358974359, 0.02564102564102564 ]

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78

6

0

[ 0, 0, 0 ]

[ "qmof_db_7780" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/8868/MD_6869989926403468513118868.json

null

{"doi": "https://doi.org/10.1021/cg300476e", "formula": "Dy4C20H16N8O28S2", "id": "MD_6869989926403468513118868", "lcd": 2.31696, "net_magmom": 0.0, "pld": 1.05188, "source": "CSD", "synthesized": true, "hash": "6869989926403468513118868232964181850060640475797431996858717049268678849203598099885934927460865462613264351842400061916037533723965575487109750885839119"}

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PO_4930738254396195434902342

4930738254396195434902342303498728632033245627215174866476094211253332599868214242326254246200546266298122289614552091222072802144304517365012452420305975

2025-04-16T18:07:46

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-884.099249

[]

null

1.722834

unknown

null

CO_9554073148346504015362917

9554073148346504015362917460042932212318660780054768155364372527601531136456926968691366169773361288069347185508369630549155547603926958576258890948738000

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[ true, true, true ]

C24H32O48P8U8

C3H4O6PU

A6B4C3DE

[ "C", "H", "O", "P", "U" ]

[ 0.2, 0.26666666666666666, 0.4, 0.06666666666666667, 0.06666666666666667 ]

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120

5

0

[ 0, 0, 0 ]

[ "qmof_db_9588" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/0321/MD_4750449492926337514800321.json

null

{"doi": "https://doi.org/10.1039/C8CE00450A", "formula": "U8C24H32O48P8", "id": "MD_4750449492926337514800321", "lcd": 4.07348, "net_magmom": 0.0, "pld": 2.67346, "source": "CSD", "synthesized": true, "hash": "4750449492926337514800321861110626700901452535780250956860158851527205252283520603898662841842299400367354395737533561340688894800585622112984418034142316"}

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PO_4910489899320934243763387

4910489899320934243763387657898303722021626898924362639411604071194761617934625803016412087209787968520464123146444680709198134778416164709305217464037756

2025-04-16T17:12:12

DS_221svb9fxfk7_0

1

VASP 5.4.4

DFT-PBE-D3(BJ)

-605.805119

[]

null

0.962245

unknown

null

CO_1319009246384258703778177

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[ true, true, true ]

C40H40Cu2N4O8

C20CuH20N2O4

A20B20C4D2E

[ "C", "Cu", "H", "N", "O" ]

[ 0.425531914893617, 0.02127659574468085, 0.425531914893617, 0.0425531914893617, 0.0851063829787234 ]

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94

5

0

[ 0, 0, 0 ]

[ "qmof_db_3324" ]

null

data/MD/8633/MD_4047510223139508485128633.json

data/MD/3067/MD_8018078281789053863733067.json

null

{"doi": "https://doi.org/10.1039/b305457h", "formula": "Cu2C40H40N4O8", "id": "MD_8018078281789053863733067", "lcd": 3.99879, "net_magmom": 2.0, "pld": 2.80146, "source": "CSD", "synthesized": true, "hash": "8018078281789053863733067953303681538068724309098021598827406753571913355581007649949500364315783276842316515781302568486728536377911890008316487210697534"}

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