colabfit/23-Single-Element-DNPs_RSCDD_2023-Sr

PO_3920644064745713875948312

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2025-04-16T17:19:33

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.488483

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true

null

3.656723

1.325278

null

CO_1294672600696227355023875

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_11_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3920467742369472049792209

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2025-04-16T15:44:34

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.48742

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[ [ 4.53445291519165, 2.441840887069702, -0.6925190091133118 ], [ 2.441840887069702, 4.4442138671875, -0.37188899517059326 ], [ -0.6925190091133118, -0.37188899517059326, -4.5565972328186035 ] ]

true

null

0.894076

0.779064

null

CO_1709883411965502215183478

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[ [ 5.560420989990234, 5.564619064331055, 15.639344215393066 ], [ 5.622410774230957, 3.0169460773468018, 10.874058723449707 ], [ 3.02174711227417, 5.6042160987854, 10.904507637023926 ], [ 3.0773661136627197, 3.092381000518799, 6.09998893737793 ], [ 3.060486078262329, 8.468387603759766, 7.834552764892578 ], [ 8.579584121704102, 6.053438186645508, 10.858366966247559 ], [ 6.055781841278076, 8.531638145446777, 10.886161804199219 ], [ 5.995696067810059, 5.989601135253906, 6.111676216125488 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_4_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3920282916100999378908769

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2025-04-16T18:47:35

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.351864

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[ [ 10.298123359680176, 0.29194900393486023, 0.04898200184106827 ], [ 0.29194900393486023, 10.513827323913574, -0.0722069963812828 ], [ 0.04898200184106827, -0.0722069963812828, 6.334956169128418 ] ]

true

null

1.938319

1.560646

null

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_7_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3917960584339967185524543

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2025-04-17T18:06:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.075107

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[ [ 6.235964775085449, 2.271545886993408, 1.6811959743499756 ], [ 2.271545886993408, 6.7856059074401855, 2.4028310775756836 ], [ 1.6811959743499756, 2.4028310775756836, 4.998223781585693 ] ]

true

null

4.18078

2.82318

null

CO_6655273778943805207506037

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[ [ 1.932257056236267, -0.05351100116968155, 0.21077999472618103 ], [ 7.164475917816162, -0.2510809898376465, 0.8425650000572205 ], [ 24.020265579223633, 0.28924599289894104, 3.0759971141815186 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_5_10", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_11_4", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_7_15", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_9_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9864221063651236132970223

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2025-04-16T21:13:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-19.101465

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true

null

2.8417

1.19878

null

CO_6706756955356745452725855

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_9_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_9857612359470405399652294

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2025-04-16T21:23:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-15.629308

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true

null

7.997102

4.027071

null

CO_1264942643795393921535433

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_elastic_B222_dist03_8_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_9857794965746877455330979

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2025-04-16T18:14:58

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.80751

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true

null

1.520666

1.023283

null

CO_7981635668641288313339652

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[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_10_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9860655153010760216827106

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2025-04-16T17:12:24

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.962555

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true

null

0.957666

0.68341

null

CO_1093848275071143680307264

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_3_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_9874418983644683002135173

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2025-04-16T17:44:15

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.118702

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true

null

0.348694

0.268126

null

CO_1621065590705287187767666

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_0_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9875643328429755660787139

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2025-04-16T20:11:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.184324

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true

null

1.644605

0.873015

null

CO_2180357858656782281856240

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_3_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9875995696195952314232124

9875995696195952314232124990284368504123310506652581630977903517260367917689874767792100106091729857615279494395765740229990882737156274800690454067726639

2025-04-16T18:21:55

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-12.337249

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true

null

0.193806

0.127965

null

CO_1179122704330367289149077

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_vacancies_Vac_0_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3940715775836758631214043

3940715775836758631214043485790766528250574489458358916701340737372735683654719951645313798628438904257413836285040870342365394017614622767677922963405995

2025-04-17T18:16:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.010506

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true

null

0.638015

0.337817

null

CO_8082567408306903313481754

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[ true, true, true ]

Sr15

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

15

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_vacancies_Vac_0_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3947112142121166926015864

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2025-04-16T16:26:41

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.367774

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true

null

1.856276

1.272999

null

CO_9717692238529373815490516

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[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_2_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_3937927379580732542089844

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2025-04-16T17:41:26

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-46.446228

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true

null

0.161046

0.076345

null

CO_5364436087473192192034201

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_elastic_B222_dist03_0_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

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PO_3944941063127895177791036

3944941063127895177791036527142585324243970012089679281530298413215296982159765196009060632045361225035355304759864154517086552276578231556127668093916992

2025-04-16T16:32:15

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.200225

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[ [ 3.7070679664611816, 0.8677729964256287, 0.21787700057029724 ], [ 0.8677729964256287, 5.915525913238525, -1.875074028968811 ], [ 0.21787700057029724, -1.875074028968811, 7.259224891662598 ] ]

true

null

2.708209

1.824505

null

CO_3998735074530763586949589

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[ [ 21.072786331176758, -0.05493300035595894, 0.7913990020751953 ], [ 7.148666858673096, -0.256307989358902, 0.8366119861602783 ], [ 24.0347900390625, 0.2958950102329254, 3.0809240341186523 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_8_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3950347828917502174755092

3950347828917502174755092500927811142433202384020252569024720270320314133515129215410338401231928188033812896393609100586571140253685699202777137590676365

2025-04-16T21:51:46

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.743242

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[ [ 9.487530708312988, -0.024896999821066856, 0.006424999795854092 ], [ -0.024896999821066856, 7.838473796844482, -3.1388089656829834 ], [ 0.006424999795854092, -3.1388089656829834, -7.270562171936035 ] ]

true

null

1.033381

0.539533

null

CO_3235087806051959009835691

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[ [ 9.490198135375977, 0, 0 ], [ 0, 9.490198135375977, -2.8470590114593506 ], [ 0, 0, 9.490198135375977 ] ]

[ [ 0.00004999999873689376, 0.004918999969959259, 9.486244201660156 ], [ 0.006372999865561724, 9.486845970153809, 1.8976479768753052 ], [ 9.483266830444336, 4.753213882446289, 0.0035620001144707203 ], [ 9.488946914672852, 4.749610900878906, 4.747693061828613 ], [ 4.747076988220215, 9.487284660339355, 6.64085578918457 ], [ 4.750158786773682, 0.006142000202089548, 4.741741180419922 ], [ 4.747158050537109, 4.747955799102783, 0.000291000003926456 ], [ 4.737558841705322, 4.740800857543945, 4.747706890106201 ], [ 2.3667209148406982, 2.371035099029541, 2.371272087097168 ], [ 2.367738962173462, 2.35863995552063, 7.1181721687316895 ], [ 2.370882034301758, 7.114313125610352, 2.375516891479492 ], [ 2.378462076187134, 7.121090888977051, 7.11680793762207 ], [ 7.120791912078857, 2.367887020111084, 2.368185043334961 ], [ 7.121159076690674, 2.370413064956665, 7.117043972015381 ], [ 7.122537136077881, 7.113874912261963, 2.370954990386963 ], [ 7.112700939178467, 7.127555847167969, 7.123767852783203 ] ]

[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_9_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3954783662421759295551297

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2025-04-16T21:52:07

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.300434

[ [ -0.6666684746742249, 0.1469057947397232, 0.0785539373755455 ], [ 2.4906656742095947, 0.6051104068756104, 0.9073234796524048 ], [ -1.8239846229553223, -0.7520157098770142, -0.9858726859092712 ] ]

[ [ 5.50174617767334, 0.7168939709663391, 1.3566830158233643 ], [ 0.7168939709663391, 4.20582389831543, 1.570194959640503 ], [ 1.3566830158233643, 1.570194959640503, 1.9042969942092896 ] ]

true

null

2.718972

1.870559

null

CO_2500162616042310672020832

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[ [ 11.11963939666748, -0.0672760009765625, 3.5036048889160156 ], [ 7.3557209968566895, -0.3681890070438385, 0.8311409950256348 ], [ 23.902957916259766, 0.3442789912223816, 3.0912320613861084 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_3_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3948833445297618237703016

394883344529761823770301638519529927701779293198157055900196035630075172771762205719983416177677514962215900388600274739279898479517209384463497986262717

2025-04-17T18:06:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.664353

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[ [ 9.54858684539795, -1.2112770080566406, 0.06210299953818321 ], [ -1.2112770080566406, 15.77915096282959, -0.026776999235153198 ], [ 0.06210299953818321, -0.026776999235153198, 4.645263195037842 ] ]

true

null

1.837105

1.494304

null

CO_5571828816607953854388363

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[ [ 6.866888999938965, 2.0600669384002686, 0 ], [ 0, 6.866888999938965, 0 ], [ 0, 0, 7.064050197601318 ] ]

[ [ 0.028843000531196594, 0.10343699902296066, 7.0255279541015625 ], [ 0.15551799535751343, 6.8064727783203125, 3.8366169929504395 ], [ 6.775163173675537, 5.907042026519775, 0.11055199801921844 ], [ 0.014375000260770321, 3.7647130489349365, 3.901757001876831 ], [ 3.7657830715179443, 6.8210859298706055, 7.054955959320068 ], [ 3.8343939781188965, 6.992627143859863, 3.780656099319458 ], [ 3.785835027694702, 3.74514102935791, 0.04633500054478645 ], [ 3.5990428924560547, 3.612278938293457, 3.897083044052124 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_6_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3929831379052957715573776

3929831379052957715573776403360793354252962072573623066584619619801817137946279744119108133271466274391549596428478354123639660723872321523390009613113581

2025-04-16T15:23:12

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-42.383957

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true

null

0.785543

0.474943

null

CO_5829090312330721279704693

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_2_mp-76_elastic_B222_dist03_5_275_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0430/MD_1161190938829913448840430.json

null

{"materials-project-id": "mp-76", "temperature": 275, "hash": "1161190938829913448840430005937419282913006458091678126344622778188170002927196573205533029589365903130844684129327883215456662082516537373861270086516972", "id": "MD_1161190938829913448840430"}

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PO_3935556704699081881516328

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2025-04-16T18:14:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.337767

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true

null

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_9_mp-1179325_elastic_B222_dist03_6_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_9900520045493335861773567

9900520045493335861773567029414406708048706743919760377556466230515792845350776372959705643319433619897348165633901593231503721622727937145736623202235407

2025-04-16T17:42:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.219252

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true

null

1.625691

0.869104

null

CO_5171901764503823204572149

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_3_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_9905771576864443737883741

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2025-04-16T21:13:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-48.62896

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true

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CO_1211758459059072897970875

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Sr31

Sr

A

[ "Sr" ]

[ 1 ]

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31

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

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null

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PO_9905900537693086089577588

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2025-04-16T21:23:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-36.12318

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Sr32

Sr

A

[ "Sr" ]

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32

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null

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null

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PO_9904046163259196599195650

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2025-04-16T18:25:21

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.14919

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true

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Sr7

Sr

A

[ "Sr" ]

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7

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_9906919602851201217008236

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2025-04-16T18:31:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-36.514153

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_elastic_B222_dist03_5_1100_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

{"materials-project-id": "mp-139", "temperature": 1100, "hash": "5449474289193609945428171241172587613013008987899734991281698116101504329920610235437508585857969208393219015358409422693591683326240830362362653447972490", "id": "MD_5449474289193609945428171"}

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PO_9906332597714527444141310

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2025-04-16T18:06:57

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.029994

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true

null

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_2_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_9912677321587462039992839

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2025-04-16T17:13:47

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-17.258793

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true

null

2.818496

1.860859

null

CO_9453307234487359941578044

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_5_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_9925915761602765986986243

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2025-04-16T17:08:59

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.580109

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true

null

11.65573

5.421113

null

CO_2494392380078711391500815

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_elastic_B222_dist03_10_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_9909233298644517920316546

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2025-04-16T18:52:56

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.661028

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_0_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_9925420499887380409149094

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2025-04-16T16:52:26

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.785295

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_9_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_9895968923534618850791741

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2025-04-16T16:29:45

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.621723

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true

null

1.182369

0.410044

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_4_mp-95_elastic_B222_dist03_3_275_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9395/MD_2738937769036753148279395.json

null

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PO_9895608273194932745822371

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2025-04-16T21:09:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-40.228924

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_elastic_B222_dist03_0_1100_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

{"materials-project-id": "mp-139", "temperature": 1100, "hash": "5449474289193609945428171241172587613013008987899734991281698116101504329920610235437508585857969208393219015358409422693591683326240830362362653447972490", "id": "MD_5449474289193609945428171"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9895934648066995510636675

9895934648066995510636675348815264484967511011888689134579728103314559104883112005049918386267163598678573445681581148741556904255824591172026405669688557

2025-04-16T21:56:50

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.467609

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true

null

0.130972

0.08145

null

CO_5203538083050135989245299

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[ true, true, true ]

Sr15

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

15

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_1_mp-139_vacancies_Vac_0_10", "Sr_iter_all_Sr_iter0_T275_1_mp-139_vacancies_Vac_0_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

{"materials-project-id": "mp-139", "hash": "1527503676934941709336966794510259635474451676322086856762255025808522736370340383498322026070815311176458084991047151083627775946885475132351331827415480", "id": "MD_1527503676934941709336966"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3967223672308324169462795

3967223672308324169462795098328228710892088692327323013010729232111116861717106889413553186813363080142378519941980259804981870965786591886175567590477766

2025-04-16T16:32:50

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.745247

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true

null

1.068555

0.542306

null

CO_1160292748481907567760983

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[ [ 9.490198135375977, 2.8470590114593506, 0 ], [ 0, 9.490198135375977, 0 ], [ 0, 0, 9.490198135375977 ] ]

[ [ 0.002638000063598156, 0.014453999698162079, 9.478813171386719 ], [ 0.02158300019800663, 9.47982120513916, 4.744381904602051 ], [ 9.471916198730469, 7.617358207702637, 0.010679000057280064 ], [ 9.488923072814941, 7.60652494430542, 4.752923965454102 ], [ 4.751251220703125, 9.480255126953125, 9.483839988708496 ], [ 4.760500907897949, 9.507412910461426, 4.7354841232299805 ], [ 4.751489162445068, 4.753582954406738, 0.0008880000095814466 ], [ 4.722705841064453, 4.732122898101807, 4.752943992614746 ], [ 2.354840040206909, 2.368082046508789, 2.3686890602111816 ], [ 2.357897996902466, 2.3309059143066406, 7.119211196899414 ], [ 2.3673319816589355, 7.108858108520508, 2.3809759616851807 ], [ 2.3900671005249023, 7.129188060760498, 7.11466121673584 ], [ 7.1246137619018555, 2.35772705078125, 2.359445095062256 ], [ 7.125698089599609, 2.365309953689575, 7.115807056427002 ], [ 7.129810810089111, 7.10660982131958, 2.3673250675201416 ], [ 7.100316047668457, 7.147686958312988, 7.135517120361328 ] ]

[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_6_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3967242301275784440986685

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2025-04-16T20:09:21

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.145023

[ [ -0.12272457033395767, 0.11088933795690536, 0.004263659939169884 ], [ -0.02992895059287548, -0.0005872600013390183, 0.06201431155204773 ], [ 0.13472549617290497, -0.10709960758686066, -0.08978985995054245 ], [ -0.00345075991936028, -0.1031731590628624, -0.01635820046067238 ], [ 0.15742960572242737, -0.0005688699893653393, 0.03402144834399223 ], [ 0.049226779490709305, 0.12416646629571915, 0.013736249879002571 ], [ -0.18539562821388245, -0.02358362078666687, -0.007768109906464815 ] ]

[ [ 0.4574519991874695, 0.013700000010430813, 0.006711000110954046 ], [ 0.013700000010430813, 0.42154499888420105, -0.004189999774098396 ], [ 0.006711000110954046, -0.004189999774098396, -2.6332058906555176 ] ]

true

null

0.194122

0.14505

null

CO_4244120228586666177446410

4244120228586666177446410695427449553616787884862165681952400287945160235853010435690103388713475270377511235533852710949693322870697338395897423300373431

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[ [ 7.546031951904297, 0, 0 ], [ 0, 7.546031951904297, 0 ], [ 0, 0, 7.762691974639893 ] ]

[ [ 1.9789049625396729, 1.9061330556869507, 3.9525671005249023 ], [ 1.9451069831848145, 5.7083258628845215, 0.022464999929070473 ], [ 1.8686089515686035, 5.725287914276123, 3.9458930492401123 ], [ 5.6899518966674805, 1.9684300422668457, 0.09058800339698792 ], [ 5.691843032836914, 1.9092780351638794, 3.9611830711364746 ], [ 5.7008957862854, 5.694223880767822, 0.06445100158452988 ], [ 5.716340065002441, 5.689465045928955, 3.9548330307006836 ] ]

[ true, true, true ]

Sr7

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38 ]

7

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_9_mp-1179325_vacancies_Vac_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3964638723958130506490427

3964638723958130506490427460182051699600085292294584270231669919776772945740212811241976192153960137444057985242962846068862428967713472892165699861205628

2025-04-16T15:44:34

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-49.562447

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true

null

0.175318

0.111666

null

CO_8941264613220428385197959

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[ true, true, true ]

Sr31

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

31

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_vacancies_Vac_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3183922626571792320740583

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2025-04-16T17:44:15

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-12.661561

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true

null

0.507404

0.46211

null

CO_9794443330169300571318936

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_1_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

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PO_3178482617426922616074647

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2025-04-16T21:43:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.824923

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true

null

1.408053

0.660908

null

CO_4276655033263034517686611

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_db_1100_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

{"materials-project-id": "mp-139", "temperature": 1100, "hash": "5449474289193609945428171241172587613013008987899734991281698116101504329920610235437508585857969208393219015358409422693591683326240830362362653447972490", "id": "MD_5449474289193609945428171"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3181707204412871701542627

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2025-04-17T17:45:49

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

16.752367

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true

null

13.77525

13.564053

null

CO_1176791986788941478991242

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_5_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3972415114866946254901303

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2025-04-16T20:26:39

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.169033

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true

null

1.680907

0.837072

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_2_mp-76_elastic_B222_dist03_8_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_3970338866771045664864948

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2025-04-16T18:40:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.554115

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true

null

1.200941

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null

CO_6322858081686898582748010

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_3_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_3970109735202637435578936

3970109735202637435578936070745352046086819119284844956791183247415469219855755619478718506263359317888646051108684740802289589727693079722163607811036265

2025-04-16T18:08:14

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-42.1008

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true

null

0.827613

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CO_1089158415307134494436302

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_2_mp-76_elastic_B222_dist03_3_275_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0430/MD_1161190938829913448840430.json

null

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PO_3189185835911137087037739

3189185835911137087037739966947537843720276676968898072223001669300857651002895631196399406247835688930494867746245542444769844728523339601481161570300852

2025-04-16T16:57:33

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.741034

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true

null

1.109788

0.546717

null

CO_8558820232986978409642839

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_11_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3189950310691594056156703

3189950310691594056156703263431288381343774850952763542238170682815879282627484149396961744531259465259706501002061255236282394709234270645362544068556233

2025-04-16T15:42:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.65144

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true

null

0.41903

0.269694

null

CO_8348282371867167772706501

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_0_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

{"materials-project-id": "mp-139", "hash": "1527503676934941709336966794510259635474451676322086856762255025808522736370340383498322026070815311176458084991047151083627775946885475132351331827415480", "id": "MD_1527503676934941709336966"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_9924784497515743621210407

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2025-04-16T15:18:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-24.861763

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true

null

0.644869

0.344161

null

CO_5862540374084683988031459

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interTd_275_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7512/MD_3254242433294759084137512.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3194915389989284420901129

3194915389989284420901129712282944538268375432761087788901921236421171357999927486754846066515617258454908203469417784667993804169436362240515490414691089

2025-04-16T18:49:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

5.034019

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true

null

18.035164

12.046483

null

CO_9811301245257068533069331

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[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_0_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3199108574538826661709437

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2025-04-16T21:29:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.3964

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true

null

1.53042

0.845728

null

CO_1042680070957071986472686

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_3_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

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PO_3208757327456535165614873

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2025-04-16T16:57:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.818819

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true

null

1.074515

0.806346

null

CO_5682228428822663513644760

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_3_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

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PO_3201956391146575386013462

320195639114657538601346260626668627014070757296235402456259609376760777331480379163762481694657500382649704342192648463602443234654843544432151237396798

2025-04-16T21:38:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-25.210144

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true

null

0.468031

0.228475

null

CO_9749286277798562915861474

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interOh_275_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7512/MD_3254242433294759084137512.json

null

{"materials-project-id": "mp-139", "temperature": 275, "hash": "3254242433294759084137512792886421422105942386480132999477625813801526185982421437343310631454485528274836569976594767689920396759481434391562054102204604", "id": "MD_3254242433294759084137512"}

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PO_3201374892959734702858031

3201374892959734702858031510019272455759470158886603810676485812057477861371011341576814009876094097300010250052356399734649251384528695885797136791129059

2025-04-16T16:09:21

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.928423

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true

null

1.690886

1.489501

null

CO_8531468435153396898005171

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_1_mp-139_elastic_B222_dist03_5_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

{"materials-project-id": "mp-139", "hash": "1527503676934941709336966794510259635474451676322086856762255025808522736370340383498322026070815311176458084991047151083627775946885475132351331827415480", "id": "MD_1527503676934941709336966"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3214173595242278431169927

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2025-04-17T17:35:57

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-12.651974

[ [ 0.49802500009536743, -0.000013779999790131114, -0.000015749999874969944 ], [ 0.498020738363266, -0.000013210000361141283, -0.000008779999916441739 ], [ -0.000010939999810943846, 0.31439271569252014, -0.31437891721725464 ], [ -0.0000062399999478657264, 0.3143922984600067, -0.31438353657722473 ], [ -0.000005370000053517288, -0.31438183784484863, 0.3143879771232605 ], [ -0.000014270000065152999, -0.31438466906547546, 0.3143899142742157 ], [ -0.49801868200302124, -0.0000027799999315902824, -0.000003099999958067201 ], [ -0.4980250298976898, -0.0000039900000956549775, -0.000007810000170138665 ] ]

[ [ 3.4325931072235107, -0.000009999999747378752, -0.000014000000192027073 ], [ -0.000009999999747378752, 3.739029884338379, -0.16338400542736053 ], [ -0.000014000000192027073, -0.16338400542736053, 3.7390201091766357 ] ]

true

null

0.498025

0.471316

null

CO_4310045104906935946863775

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[ [ 0, 6.0225300788879395, 6.0225300788879395 ], [ 5.480502128601074, 0, 6.0225300788879395 ], [ 5.480502128601074, 6.0225300788879395, 0 ] ]

[ [ 0.055233001708984375, 0.03863700106739998, 0.03919000178575516 ], [ 0.055233001708984375, 3.0499019622802734, 3.050455093383789 ], [ 3.066498041152954, 6.061166763305664, 9.07298469543457 ], [ 3.066498041152954, 3.0499019622802734, 6.06171989440918 ], [ 3.066498041152954, 9.072431564331055, 6.06171989440918 ], [ 3.066498041152954, 6.061166763305664, 3.050455093383789 ], [ 6.077763080596924, 9.072431564331055, 9.07298469543457 ], [ 6.077763080596924, 6.061166763305664, 6.06171989440918 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_1_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3219337325871478149973930

321933732587147814997393097894840997243070049694114622821503154021441899464439960240498808918061997381026035244860303152156110615158944451089547038520250

2025-04-17T18:48:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.505417

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[ [ -0.7327039837837219, 0.29681700468063354, -1.8393399715423584 ], [ 0.29681700468063354, -3.8154730796813965, 2.001235008239746 ], [ -1.8393399715423584, 2.0012340545654297, 9.277691841125488 ] ]

true

null

1.083238

0.617841

null

CO_7187826414748958600285780

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[ [ 8.856671333312988, 0, 0 ], [ -4.428335189819336, 7.670102119445801, 0 ], [ 0, 0, 14.712492942810059 ] ]

[ [ 3.2382349967956543, 1.32054603099823, 0.35331299901008606 ], [ -2.6014349460601807, 6.841658115386963, 3.7760610580444336 ], [ -2.52532696723938, 7.356019020080566, 11.476198196411133 ], [ -0.9398040175437927, 3.666594982147217, 4.500988006591797 ], [ 1.122750997543335, 5.627159118652344, 1.6767029762268066 ], [ 1.7604470252990723, 7.234388828277588, 5.513103008270264 ], [ -2.5308680534362793, 5.474637985229492, 0.38346898555755615 ], [ 4.570253849029541, 2.5481960773468018, 3.3399770259857178 ], [ 4.698740005493164, 0.21028199791908264, 8.996875762939453 ], [ 5.254684925079346, 3.25799298286438, 11.682113647460938 ], [ -0.3368780016899109, 1.563156008720398, 8.964496612548828 ], [ 0.4647029936313629, 3.5143868923187256, 12.523805618286133 ], [ 3.150131940841675, 2.2896840572357178, 6.321113109588623 ], [ 2.992716073989868, 6.952301979064941, 12.524151802062988 ], [ -2.6900460720062256, 5.609474182128906, 7.3129658699035645 ], [ 2.5026988983154297, 4.7482008934021, 9.338557243347168 ], [ 7.780436992645264, 1.6231369972229004, 1.173585057258606 ] ]

[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_crowdion_1100_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

{"materials-project-id": "mp-139", "temperature": 1100, "hash": "5449474289193609945428171241172587613013008987899734991281698116101504329920610235437508585857969208393219015358409422693591683326240830362362653447972490", "id": "MD_5449474289193609945428171"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3223774357124301106256741

3223774357124301106256741805770968287718374399911398364638049662582722403204338683407030643294363553758755435507891229685018904259321610405151063890558136

2025-04-16T16:21:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.046433

[ [ -0.5715391635894775, 0.13423025608062744, 0.07648976147174835 ], [ 2.7473442554473877, 0.759223997592926, 1.0125153064727783 ], [ -2.175740957260132, -0.8934870958328247, -1.089004397392273 ] ]

[ [ 5.2925567626953125, 1.008255958557129, 1.4225809574127197 ], [ 1.008255958557129, 4.576808929443359, 1.786012053489685 ], [ 1.4225809574127197, 1.786012053489685, 2.3080790042877197 ] ]

true

null

3.024815

2.069599

null

CO_1269820016287370078734560

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[ [ 9.569622993469238, -1.931980013847351, 0 ], [ 9.569622993469238, 1.931980013847351, 0 ], [ 9.179580688476562, 0, 3.652174949645996 ] ]

[ [ 11.124587059020996, -0.07732100039720535, 3.5228519439697266 ], [ 7.291510105133057, -0.338918000459671, 0.8211929798126221 ], [ 23.962221145629883, 0.32505300641059875, 3.08193302154541 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_3_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3238343832848091868823051

3238343832848091868823051448002719955555216869837015449542696657483552710786372543640941538140758860162054382675349087722193882251743627769081529459810706

2025-04-17T17:56:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.507084

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[ [ 15.854093551635742, 0.012742999941110611, -1.4248050451278687 ], [ 0.012742999941110611, 9.680062294006348, -0.03532499819993973 ], [ -1.4248050451278687, -0.03532499819993973, 5.654201984405518 ] ]

true

null

1.848306

1.583721

null

CO_5914638582764499395032244

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[ [ 6.866888999938965, 0, 0 ], [ 0, 6.866888999938965, 0 ], [ 2.1192150115966797, 0, 7.064050197601318 ] ]

[ [ 2.1312460899353027, 0.024713000282645226, 7.051805019378662 ], [ 6.911886215209961, 6.85149621963501, 3.8705379962921143 ], [ 6.845634937286377, 3.7920050621032715, 0.023343000560998917 ], [ 6.874838829040527, 3.774643898010254, 3.884258985519409 ], [ 5.88744592666626, 6.853578090667725, 7.063701152801514 ], [ 3.786190986633301, 0.02986299991607666, 3.860161066055298 ], [ 3.7683138847351074, 3.7667510509490967, 0.011369000189006329 ], [ 3.725605010986328, 3.7327940464019775, 3.888308048248291 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_10_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3245615981508713275881155

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2025-04-16T15:18:43

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.987964

[ [ 1.0623022317886353, 1.2551357746124268, 0.9733089208602905 ], [ 0.9461188316345215, 1.2475687265396118, -1.032370924949646 ], [ 1.361199140548706, -1.1142258644104004, 0.9217700362205505 ], [ 0.6104626655578613, -1.3552252054214478, -0.7997090816497803 ], [ -1.1012874841690063, 1.1603868007659912, 0.8103294372558594 ], [ -0.7771545052528381, 0.5617372989654541, -0.8944528698921204 ], [ -1.3431720733642578, -1.2125208377838135, 0.9632763266563416 ], [ -0.7585457563400269, -0.5428160429000854, -0.9421324133872986 ] ]

[ [ 10.597335815429688, 0.29713699221611023, 0.036281999200582504 ], [ 0.29713699221611023, 10.815394401550293, -0.08209399878978729 ], [ 0.036281999200582504, -0.08209399878978729, 6.903684139251709 ] ]

true

null

2.049932

1.742551

null

CO_9202857517898886417247142

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[ [ 6.866888999938965, 0, 0 ], [ 0, 6.866888999938965, 0 ], [ 0, 0, 7.064050197601318 ] ]

[ [ 0.03292899951338768, 0.07603699713945389, 7.0343708992004395 ], [ 0.13008800148963928, 6.8140058517456055, 3.848893880844116 ], [ 6.7937822341918945, 3.8388609886169434, 0.08437799662351608 ], [ 0.00865700002759695, 3.7807610034942627, 3.8950819969177246 ], [ 3.7721359729766846, 6.820044040679932, 7.058937072753906 ], [ 3.8230090141296387, 0.08879700303077698, 3.803913116455078 ], [ 3.7712340354919434, 3.756376028060913, 0.03394800052046776 ], [ 3.6271181106567383, 3.650960922241211, 3.893960952758789 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_9_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3243594724536812644693771

3243594724536812644693771360848712183403528149003164552046527167239220798211691795705917113061255532188642846166190724538856159910197639863295991292625690

2025-04-16T17:17:12

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.795765

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true

null

2.899459

1.252436

null

CO_9828234053444513034893712

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_5_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3243570997980377324475396

3243570997980377324475396693818660259063088049678021693467190290192966377852086089736178198850513679968470525457624351350363089102567123595180208389528872

2025-04-16T20:18:09

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-14.169686

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true

null

3.57733

1.787171

null

CO_1268854935102352332132900

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_8_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3240055232659730479133018

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2025-04-16T18:10:42

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-47.16642

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true

null

0.484498

0.195354

null

CO_1265000863974391410159034

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_2_mp-76_elastic_B222_dist03_0_275_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0430/MD_1161190938829913448840430.json

null

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PO_3228951700381309952209256

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2025-04-16T18:58:19

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.319089

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true

null

1.899752

1.673991

null

CO_6307703100554250252669731

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_10_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_3231695269027134844675868

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2025-04-16T16:07:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-16.710375

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true

null

3.073205

1.95919

null

CO_8357269425840492952388685

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_9_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3229603099559080937464079

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2025-04-16T16:07:38

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.237943

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true

null

3.152784

2.515177

null

CO_8628935338402363132504703

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[ [ 7.1389689445495605, 0.10045800358057022, 5.5432257652282715 ], [ 12.740086555480957, 8.504972457885742, 8.42950439453125 ], [ 8.495895385742188, 5.569691181182861, 3.1181159019470215 ], [ 8.617992401123047, 8.505398750305176, 5.985256195068359 ], [ 2.997972011566162, 3.066693067550659, 0.11575400084257126 ], [ 10.235543251037598, 6.050230026245117, 8.466523170471191 ], [ 6.031178951263428, 3.0589189529418945, 3.153162956237793 ], [ 6.089813232421875, 5.984363079071045, 6.033599853515625 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_10_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_3230766097227546062840337

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2025-04-16T18:24:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.737732

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true

null

1.029108

0.544985

null

CO_5640887559530964434459029

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_6_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3251693541252537430022153

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2025-04-16T21:12:08

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.654722

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[ [ 1.8962880373001099, 1.786715030670166, 0.08478599786758423 ], [ 1.786715030670166, -1.4782270193099976, 1.4700599908828735 ], [ 0.08478599786758423, 1.4700599908828735, -1.0327370166778564 ] ]

true

null

1.578336

1.074751

null

CO_5139179404403327286570414

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[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_2_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3256557477627580335179592

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2025-04-16T15:44:31

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.133779

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true

null

0.332055

0.191704

null

CO_1134169976637439360038748

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[ [ 1.971228003501892, 1.9187769889831543, 3.9322030544281006 ], [ 1.9768610000610352, 5.669634819030762, 0.024315999820828438 ], [ 1.8221449851989746, 5.756700038909912, 3.968769073486328 ], [ 5.676033973693848, 1.9780919551849365, 0.10861200094223022 ], [ 5.699557781219482, 1.8731670379638672, 3.951237916946411 ], [ 5.725729942321777, 5.714478015899658, 0.04777999967336655 ], [ 5.720095157623291, 5.690295219421387, 3.9590630531311035 ] ]

[ true, true, true ]

Sr7

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38 ]

7

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_9_mp-1179325_vacancies_Vac_0_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3259037474874353655877766

3259037474874353655877766395347604958953116683873382887159891606733421516831789475438235918767424700689767348314706356198543031880559622895524108779619451

2025-04-16T16:24:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

1.988271

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[ [ 1.0362249612808228, -0.6246780157089233, -2.390839099884033 ], [ -0.6246780157089233, 13.401115417480469, 0.4563780128955841 ], [ -2.390839099884033, 0.4563780128955841, 13.602865219116211 ] ]

true

null

1.68142

1.153473

null

CO_9458624685292517403324999

9458624685292517403324999646066520710662742945576924814608778375164360524127794096692773542604785556705703297546618716159751746266515414034887013504788618

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[ [ 13.670889854431152, -2.1230549812316895, 0 ], [ 13.670889854431152, 2.1230549812316895, 0 ], [ 13.113688468933105, 0, 3.652174949645996 ] ]

[ [ 34.42674255371094, -0.10580100119113922, 3.3964269161224365 ], [ 7.238181114196777, -0.12684500217437744, 0.94268798828125 ], [ 23.95390510559082, 0.3325360119342804, 3.086862087249756 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_0_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3264008216092212810601644

3264008216092212810601644216481574862690887224525999659646631736943333031567853370771724770627296993525098719679123783469509594529610354068176590914605915

2025-04-16T21:12:08

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-9.879235

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[ [ 53.77854919433594, 15.891107559204102, 2.3268089294433594 ], [ 15.891107559204102, 43.314537048339844, 1.9221609830856323 ], [ 2.3268089294433594, 1.9221609830856323, 5.466852188110352 ] ]

true

null

9.676825

3.288116

null

CO_8284818068459321356326447

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[ [ 8.651460647583008, 0, 0 ], [ 0, 8.651460647583008, 2.595438003540039 ], [ 0, 0, 8.651460647583008 ] ]

[ [ 0.03133400157094002, 0.05647600069642067, 8.640478134155273 ], [ 0.06168799847364426, 0.02057899907231331, 4.75759220123291 ], [ 8.622897148132324, 4.793456077575684, 8.672476768493652 ], [ 8.648271560668945, 4.776165962219238, 4.765350818634033 ], [ 4.763597011566162, 8.643379211425781, 11.23974323272705 ], [ 4.777969837188721, 0.037112001329660416, 4.739134788513184 ], [ 4.762720108032227, 4.767248153686523, 8.655874252319336 ], [ 4.717226982116699, 4.733439922332764, 4.765406131744385 ], [ 2.3499069213867188, 2.3693649768829346, 2.3711938858032227 ], [ 2.3545548915863037, 2.3108420372009277, 7.129764080047607 ], [ 2.368217945098877, 7.106753826141357, 2.3893868923187256 ], [ 2.4041171073913574, 7.140714168548584, 7.122684001922607 ], [ 7.142399787902832, 2.353477954864502, 2.356745958328247 ], [ 7.142736911773682, 2.3651649951934814, 7.123138904571533 ], [ 7.122858047485352, 7.076405048370361, 2.3633809089660645 ], [ 7.075026988983154, 7.143482208251953, 7.151532173156738 ] ]

[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_8_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3585249704706865979653129

3585249704706865979653129945960782028260956113006118600164816110944348904030379610726111514513339541003750730708296373163368013262408825844488646369837236

2025-04-16T18:49:39

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.966819

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[ [ -5.860756874084473, -0.12925100326538086, 0.08937200158834457 ], [ -0.12925100326538086, -2.1132659912109375, 0.5757009983062744 ], [ 0.08937299996614456, 0.5757009983062744, -2.3054239749908447 ] ]

true

null

0.413011

0.223371

null

CO_4216359484310526944936351

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[ [ 0, 6.0225300788879395, 6.0225300788879395 ], [ 7.829288959503174, 0, 6.0225300788879395 ], [ 7.829288959503174, 6.0225300788879395, 0 ] ]

[ [ 0.05197399854660034, 0.05094999819993973, 0.02217799983918667 ], [ 0.08046399801969528, 3.0249719619750977, 3.0495710372924805 ], [ 10.86465072631836, 6.089295864105225, 3.066981077194214 ], [ 10.890242576599121, 9.084432601928711, 6.073856830596924 ], [ 10.904841423034668, 3.0272018909454346, 6.052035808563232 ], [ 10.918723106384277, 6.079168796539307, 9.058419227600098 ], [ 6.090753078460693, 3.0546278953552246, 3.0519280433654785 ], [ 6.047492980957031, 6.033627986907959, 6.073726177215576 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_0_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3584007611413095933418533

3584007611413095933418533848249116934655455217177821839994341020763723671372424868442698550027032795207249896948447576255382273432577845692026754749050974

2025-04-16T17:11:09

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-4.108969

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[ [ 9.152497291564941, -0.9904599785804749, -10.197613716125488 ], [ -0.9904599785804749, 10.762791633605957, -2.8672330379486084 ], [ -10.197613716125488, -2.8672330379486084, 26.828330993652344 ] ]

true

null

4.455959

3.411726

null

CO_5847407307111659543368550

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[ [ 1.644150972366333, 5.480502128601074, 5.480502128601074 ], [ 7.124652862548828, 0, 5.480502128601074 ], [ 5.480502128601074, 5.480502128601074, 0 ] ]

[ [ 0.05173899978399277, 0.04844199866056442, 0.03524100035429001 ], [ 12.677935600280762, 8.519018173217773, 8.520910263061523 ], [ 8.531172752380371, 5.53379487991333, 3.0622029304504395 ], [ 8.551401138305664, 8.532637596130371, 6.058603763580322 ], [ 3.0636279582977295, 3.04294490814209, 0.04334200173616409 ], [ 10.203378677368164, 6.06681489944458, 8.520100593566895 ], [ 6.077002048492432, 3.052417039871216, 3.060781955718994 ], [ 6.066539764404297, 6.044654846191406, 6.06345796585083 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_10_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3586967798014177557943841

3586967798014177557943841482577191160140283769701606448245117676753976176236036270804853463787695858300374199456045664637915497820749690270896848836185092

2025-04-16T21:57:13

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.807957

[ [ -0.22849106788635254, -0.2708783447742462, -0.10035526752471924 ], [ 1.236340045928955, 0.6061730980873108, 0.03429720178246498 ], [ -1.0078445672988892, -0.3352701663970947, 0.06606198102235794 ] ]

[ [ 1.873013973236084, 1.7966140508651733, 0.21215200424194336 ], [ 1.7966140508651733, -1.6126840114593506, 1.2724369764328003 ], [ 0.21215200424194336, 1.2724369764328003, -1.3098360300064087 ] ]

true

null

1.377374

0.936629

null

CO_1095007786717639378005560

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5010119395231647954366285297781468208238354656104178848935636348272174747837085445893795189035859432888730516860244631093581551042382563035507985877512613

[ [ 9.569622993469238, -2.7599709033966064, 0 ], [ 9.569622993469238, 2.7599709033966064, 0 ], [ 9.179580688476562, 0, 3.652174949645996 ] ]

[ [ 20.6894474029541, -2.001629114151001, 3.4756391048431396 ], [ 7.435777187347412, -0.3909650146961212, 0.8168460130691528 ], [ 23.822715759277344, 0.36942800879478455, 3.133492946624756 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_2_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_3570543411855176597284794

3570543411855176597284794636353406709776200394983646936687836935709105074172194707188946939072911606300589149930754147255891284082949598882173176899226123

2025-04-16T16:26:36

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.540695

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true

null

0.791511

0.396722

null

CO_1240472447857944930460233

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_4_mp-95_elastic_B222_dist03_5_275_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9395/MD_2738937769036753148279395.json

null

{"materials-project-id": "mp-95", "temperature": 275, "hash": "2738937769036753148279395701713063024405928824869551434775373858984179590585382622312870582481001480143985554470786654024206756731593149065478544351832718", "id": "MD_2738937769036753148279395"}

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PO_3573839704089742699645531

3573839704089742699645531480579851250661582917151293538969057325771023539388006491217798611525113179090222832319177329299117133883108458677299820143440494

2025-04-16T21:37:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-20.508192

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true

null

1.552269

0.919677

null

CO_9770690929617725120101977

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_4_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3578350209987244541378664

3578350209987244541378664367306895533928201923352023265959394705047481314966106927452249074960441652916889464609477081307411494011668642719030215926677969

2025-04-16T21:43:25

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-4.041987

[ [ -0.012704109773039818, 0.04609081149101257, -0.02137495018541813 ], [ 0.8021786212921143, 0.10255184024572372, -0.2058931142091751 ], [ -0.7894813418388367, -0.14863330125808716, 0.22727583348751068 ] ]

[ [ 5.5012030601501465, -0.5527870059013367, -0.5922690033912659 ], [ -0.5527870059013367, 4.079308032989502, 0.7360360026359558 ], [ -0.5922690033912659, 0.7360360026359558, 3.0572829246520996 ] ]

true

null

0.834881

0.573919

null

CO_1229650373189972426799330

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[ [ 10.517827987670898, 1.8546390533447266, 0.19929200410842896 ], [ 7.2907328605651855, -0.3392840027809143, 0.8206470012664795 ], [ 23.962753295898438, 0.325439989566803, 3.082559108734131 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_10_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3617792900988836103792245

3617792900988836103792245439569453382505588255271831143651838105865005023141855246958085277711111484435302474803415336210393637917579199029450400136391453

2025-04-16T21:51:46

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.499618

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[ [ 15.748279571533203, 0.015988999977707863, 0.007985999807715416 ], [ 0.015988999977707863, -1.4179589748382568, 0.00045900000259280205 ], [ 0.007985999807715416, 0.00045900000259280205, -2.8362560272216797 ] ]

true

null

1.227317

1.159004

null

CO_1267243596549538431764471

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[ [ 6.866888999938965, 0, 0 ], [ 0, 7.546031951904297, 0 ], [ 0, 0, 7.762691974639893 ] ]

[ [ 0.0032560001127421856, 0.0060430001467466354, 7.754397869110107 ], [ 0.01718599908053875, 7.53383207321167, 3.8808960914611816 ], [ 6.854783058166504, 3.7869210243225098, 0.007949000224471092 ], [ 0.00034500000765547156, 3.7789559364318848, 3.8871641159057617 ], [ 3.774343967437744, 7.534793853759766, 7.758077144622803 ], [ 3.781161069869995, 0.008701000362634659, 3.874361991882324 ], [ 3.774487018585205, 3.7753090858459473, 0.000737000023946166 ], [ 3.7533910274505615, 3.7595720291137695, 3.887186050415039 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_1_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3600945263205437533079847

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2025-04-16T19:04:44

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-39.253429

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true

null

1.773899

0.891792

null

CO_5570366253062455911891710

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_elastic_B222_dist03_1_1100_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

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PO_3591534970590001313300654

3591534970590001313300654711280646414514261361820125174084065639701037361782650556415803420039121720960335766499874626693960320827486195186736143949953036

2025-04-16T16:56:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.530092

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true

null

0.794155

0.401207

null

CO_8447514254862689737369094

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_4_mp-95_elastic_B222_dist03_5_275_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/9395/MD_2738937769036753148279395.json

null

{"materials-project-id": "mp-95", "temperature": 275, "hash": "2738937769036753148279395701713063024405928824869551434775373858984179590585382622312870582481001480143985554470786654024206756731593149065478544351832718", "id": "MD_2738937769036753148279395"}

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PO_3598173425029667758547509

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2025-04-16T18:35:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.347389

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true

null

1.556641

0.852571

null

CO_7965862665189148121214983

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_3_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3595227164932418553949712

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2025-04-16T17:41:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.415326

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[ [ 5.855629920959473, 1.6920779943466187, 1.2631150484085083 ], [ 1.6920779943466187, 6.320210933685303, 1.9518630504608154 ], [ 1.2631150484085083, 1.9518630504608154, 4.847433090209961 ] ]

true

null

3.588877

2.424665

null

CO_7092491160585061268544904

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[ [ 1.9269649982452393, -0.05165499821305275, 0.2089810073375702 ], [ 7.2091450691223145, -0.23875300586223602, 0.856598973274231 ], [ 23.98088836669922, 0.27506300806999207, 3.063760995864868 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_5_15", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_11_12", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_7_0", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_9_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_3599370933202994374981379

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2025-04-16T16:56:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-51.154327

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true

null

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_elastic_B222_dist03_6_275_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7512/MD_3254242433294759084137512.json

null

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PO_3596235790379139232320237

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2025-04-16T17:36:02

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-24.076113

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true

null

1.109757

0.526198

null

CO_1118858377410330319320527

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_crowdionB_1100_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

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PO_3602264333501366987148425

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2025-04-16T15:45:10

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-9.669062

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true

null

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_5_2", "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_7_13", "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_9_6", "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_11_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_3625018930465854903863793

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2025-04-16T15:43:58

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.547143

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true

null

1.960152

1.944387

null

CO_3470234030068605976047471

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_7_19", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_9_5", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_11_10", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_5_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3641453071204849480354084

3641453071204849480354084649351879677913310440840919382015138793030107082179111554288229417758632865499017088801746145056951056815745344799956874485423390

2025-04-16T16:08:59

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.899155

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true

null

0.366603

0.251589

null

CO_1050305133980015966508297

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_0_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

{"materials-project-id": "mp-95", "hash": "4356392572362088587698321168248180705730476564973129217188755649515139091879927392144604575953047447063782028375658656418427186627624158451463126697105210", "id": "MD_4356392572362088587698321"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3632864609965488673625798

3632864609965488673625798855493021323287665287485003517842453078160382469268161465562137771382013958261588413593987607678497320243769946992329342762178300

2025-04-16T16:30:52

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.878054

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true

null

1.030404

0.757754

null

CO_1083612920102156172651610

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[ [ 0.0845780000090599, 0.08943600207567215, 0.008442999795079231 ], [ 5.638404846191406, 3.007617950439453, 9.058490753173828 ], [ 3.0114800930023193, 5.619884967803955, 9.09016227722168 ], [ 3.0769689083099365, 3.0939080715179443, 6.056270122528076 ], [ 3.061532974243164, 8.467904090881348, 6.071718215942383 ], [ 8.588907241821289, 6.040713787078857, 9.059038162231445 ], [ 6.042614936828613, 8.539575576782227, 9.088337898254395 ], [ 5.988502025604248, 5.981682777404785, 6.08382511138916 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_3_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3653655165030219346039767

3653655165030219346039767349064643817560962376982939806410734901010656963668916497193797840411646627708154866071625726469972643287636158781589354872934468

2025-04-17T17:45:49

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.411592

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[ [ 23.527034759521484, 0.3361699879169464, -0.03827299922704697 ], [ 0.3361699879169464, 23.923738479614258, -0.13679100573062897 ], [ -0.03827299922704697, -0.13679100573062897, 0.17408700287342072 ] ]

true

null

1.38728

1.106569

null

CO_1078643287795558729323846

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[ [ 2.1826279163360596, -1.1911180019378662, 5.262234210968018 ], [ 2.226296901702881, -1.2514270544052124, 12.345915794372559 ], [ 4.200137138366699, 2.471848964691162, 5.319265842437744 ], [ 4.242652893066406, 2.444633960723877, 12.367534637451172 ], [ 4.264653205871582, -4.88930082321167, 5.276206016540527 ], [ 4.288847923278809, -4.8261518478393555, 12.323020935058594 ], [ 6.335982799530029, -1.2010810375213623, 5.294404029846191 ], [ 6.268128871917725, -1.2539379596710205, 12.366996765136719 ], [ 2.1389410495758057, 1.2116450071334839, 1.7538199424743652 ], [ 2.145037889480591, 1.1217520236968994, 8.823213577270508 ], [ 4.239597797393799, 4.842374801635742, 1.7849299907684326 ], [ 4.293033123016357, 4.893817901611328, 8.812456130981445 ], [ 4.274540901184082, -2.4453189373016357, 1.7309329509735107 ], [ 4.280895233154297, -2.4274849891662598, 8.813947677612305 ], [ 6.356855869293213, 1.198606014251709, 1.7505789995193481 ], [ 6.283960819244385, 1.3011430501937866, 8.864922523498535 ] ]

[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_3_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3650877564210323083863453

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2025-04-16T21:12:08

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.701359

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[ [ 5.605820178985596, 1.2651920318603516, 0.9561060070991516 ], [ 1.2651920318603516, 5.9819440841674805, 1.611664056777954 ], [ 0.9561060070991516, 1.611664056777954, 4.7493720054626465 ] ]

true

null

3.153411

2.130108

null

CO_5657668273155459950011342

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[ [ 9.569622993469238, -1.931980013847351, 0 ], [ 9.569622993469238, 1.931980013847351, 0 ], [ 9.179580688476562, 0, 3.323478937149048 ] ]

[ [ 1.9201960563659668, -0.05031700059771538, 0.20875200629234314 ], [ 7.252772808074951, -0.2249000072479248, 0.8699629902839661 ], [ 23.944028854370117, 0.2598719894886017, 3.050626039505005 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_5_7", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_11_9", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_7_10", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_9_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

{"materials-project-id": "mp-1187073", "hash": "11030648117180710583129523357949974165047049708848213533202272556131370161624644895892924907073242330447259152587408602123272529819064770967255358666974962", "id": "MD_1103064811718071058312952"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3655957684023821725960849

3655957684023821725960849539308157588695354466285828783401357541465120347022673632566090917905999008114586692075260285750703841374679083889438944780829183

2025-04-16T21:29:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

31.672787

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true

null

20.550451

19.678375

null

CO_5353236084315166530797387

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_4_mp-95_elastic_B222_dist03_3_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3676857070237469111240070

3676857070237469111240070701452340564449811316053635153172464367200953442906755955142656236511852585421709661491621468939608821302086932342308842800146869

2025-04-17T17:35:57

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-24.925585

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true

null

0.868894

0.430829

null

CO_3251132190689849110322128

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_1_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_3677146989389474706840537

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2025-04-16T21:44:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-25.22164

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true

null

0.466617

0.223387

null

CO_4187837891740362175080419

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interOh_275_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7512/MD_3254242433294759084137512.json

null

{"materials-project-id": "mp-139", "temperature": 275, "hash": "3254242433294759084137512792886421422105942386480132999477625813801526185982421437343310631454485528274836569976594767689920396759481434391562054102204604", "id": "MD_3254242433294759084137512"}

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PO_3683457306888363233388242

3683457306888363233388242626794193885738313528786509293193440015826722735644223421751811014920806671157916436151662014367191662505317750944564540441489473

2025-04-16T17:10:53

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.542633

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true

null

3.593751

1.319887

null

CO_1271420135298056800588600

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_11_7", "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_5_3", "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_5_1", "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_7_8", "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_9_2", "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_11_12", "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_7_10", "Sr_iter_all_Sr_iter0_T275_4_mp-95_elastic_B222_dist03_9_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3667291187017892019928151

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2025-04-16T18:10:42

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.320551

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true

null

3.131211

2.455115

null

CO_5384097808561955649867420

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[ [ 5.574470043182373, 12.611977577209473, 5.557848930358887 ], [ 5.6352081298828125, 10.081666946411133, 3.0865840911865234 ], [ 8.430887222290039, 12.71608829498291, 8.53870964050293 ], [ 8.49217414855957, 10.208259582519531, 6.044925212860107 ], [ 3.122843027114868, 8.491228103637695, 5.538855075836182 ], [ 3.181607961654663, 6.020096778869629, 3.0440609455108643 ], [ 6.000770092010498, 8.609025955200195, 8.495841979980469 ], [ 6.016035079956055, 6.0814948081970215, 6.018819808959961 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_2_mp-76_elastic_B222_dist03_6_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3662222776949832504919517

366222277694983250491951701467186425290960174341238975939434208242790930884343043278300821564085404009435189780105836446446212329584908067058403990911454

2025-04-16T17:26:47

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-5.231882

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[ [ 14.107734680175781, -0.005152000114321709, 0.12912000715732574 ], [ -0.005152000114321709, 14.434720039367676, -0.3808459937572479 ], [ 0.12912000715732574, -0.3808459937572479, -4.5164570808410645 ] ]

true

null

1.769071

1.356003

null

CO_1110565881280947219611815

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[ [ 6.866888999938965, 0, 0 ], [ 0, 6.866888999938965, 0 ], [ 0, 0, 10.091500282287598 ] ]

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_4_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3692459052925382276702261

3692459052925382276702261598827640782629930003170833079041311916578401809785097534425278540377363890934618483721361338532115905208322986252776084111760298

2025-04-16T20:57:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.662453

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true

null

0.515755

0.264602

null

CO_3760678393862351220469153

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_0_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

{"materials-project-id": "mp-139", "hash": "1527503676934941709336966794510259635474451676322086856762255025808522736370340383498322026070815311176458084991047151083627775946885475132351331827415480", "id": "MD_1527503676934941709336966"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3693452473646275623629526

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2025-04-16T18:01:59

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

18.135704

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true

null

20.086027

20.058147

null

CO_1179288340537838940937345

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[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_9_mp-1179325_elastic_B222_dist03_3_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3698929028136518611204890

3698929028136518611204890558507444599587365510381046573986755527775362969279557486297796268629432365936271788498743135080756118977854345835300573923118767

2025-04-16T16:03:49

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.905905

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true

null

2.27201

1.521515

null

CO_9017214702446778273142765

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[ [ 11.511770248413086, 1.8607720136642456, 1.3397730588912964 ], [ 7.340287208557129, -0.3695569932460785, 0.8242689967155457 ], [ 23.916301727294922, 0.34957900643348694, 3.0976450443267822 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_8_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_3698082871285662928924216

3698082871285662928924216782619673419559141933831133927107286470058434218104466292953371839324275575369800361223004070477957626015779772705709451146022223

2025-04-16T18:03:25

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-4.130558

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true

null

0.236075

0.171094

null

CO_1118265358684455237121486

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[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_10_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3694919726407297441420021

3694919726407297441420021629376536052866312773607605722859545531641862620321957911748404088691675768843546523048468726102130335730635792182958922919700330

2025-04-16T21:09:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.501972

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true

null

3.551493

1.314928

null

CO_9407096976251314296043487

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_11_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_3695922533269449572344076

3695922533269449572344076696904962422457369028326961764799558665990237083200653920242356063566375718908867761727226144267509285275319359699295282933391105

2025-04-16T15:41:55

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.474945

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true

null

1.144849

0.614079

null

CO_6152708718400698340767462

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[ true, true, true ]

Sr17

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

17

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interOh_1100_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8171/MD_5449474289193609945428171.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3695401796199472204770040

3695401796199472204770040516495147029881473054214412308905288085897471622242865869474393711021774518065277817498697179414729068536232757841435434412050954

2025-04-16T21:57:13

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.994183

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true

null

2.152921

1.534129

null

CO_6677172448663258119674364

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[ true, true, true ]

Sr16

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]

16

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_5_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

{"materials-project-id": "mp-139", "hash": "1527503676934941709336966794510259635474451676322086856762255025808522736370340383498322026070815311176458084991047151083627775946885475132351331827415480", "id": "MD_1527503676934941709336966"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3697883277075276544802344

3697883277075276544802344633412698722099781804933317045310951833532986892727393608244788883620236972202749074612963496783618413216009955919477429271720718

2025-04-16T18:24:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.728

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[ [ 9.995308876037598, 0.25030699372291565, 0.05881800130009651 ], [ 0.25030699372291565, 10.16133975982666, -0.049672000110149384 ], [ 0.05881800130009651, -0.049672000110149384, 5.850546836853027 ] ]

true

null

1.76622

1.349504

null

CO_9372893544848527442865805

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[ [ 6.866888999938965, 0, 0 ], [ 0, 6.866888999938965, 0 ], [ 0, 0, 7.064050197601318 ] ]

[ [ 0.08011700212955475, 0.15096600353717804, 7.045991897583008 ], [ 0.22569100558757782, 6.820584774017334, 3.80289888381958 ], [ 6.792594909667969, 3.842576026916504, 0.15496200323104858 ], [ 0.031394001096487045, 3.7475790977478027, 3.8794970512390137 ], [ 3.7408969402313232, 6.827592849731445, 0.015308000147342682 ], [ 3.8269848823547363, 0.15263999998569489, 3.737689971923828 ], [ 3.733275890350342, 3.713881015777588, 0.07895900309085846 ], [ 3.527998924255371, 3.570024013519287, 3.8741259574890137 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_9_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_3702324169044165663257038

3702324169044165663257038371769207161049161728791120039961635381207578410306108058489803522548491655694136885351106885632621837518818586710549578973327339

2025-04-16T22:04:30

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-12.436647

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[ [ -0.11827900260686874, -0.055893998593091965, -0.023559000343084335 ], [ -0.055893998593091965, -0.08784700185060501, -0.014001999981701374 ], [ -0.023559000343084335, -0.014001999981701374, -0.5769309997558594 ] ]

true

null

0.082234

0.045237

null

CO_1248849266740176328660047

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[ [ 2.130444049835205, -3.6900370121002197, 0 ], [ 2.130444049835205, 3.6900370121002197, 0 ], [ 0, 0, 31.485530853271484 ] ]

[ [ 0.0319099985063076, 0.029666999354958534, 22.77606773376465 ], [ 2.144505023956299, -1.1794919967651367, 19.249065399169922 ], [ 2.146867036819458, -1.1475310325622559, 26.262922286987305 ], [ 2.224637985229492, -1.1594990491867065, 1.838089942932129 ], [ 2.1497490406036377, 1.3240599632263184, 29.763212203979492 ], [ 2.1991078853607178, 1.3234679698944092, 5.271151065826416 ], [ 2.170814037322998, 1.2980040311813354, 12.27794075012207 ], [ 0.051100000739097595, -0.0008699999889358878, 8.79033374786377 ] ]

[ true, true, true ]

Sr8

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38, 38, 38, 38, 38, 38 ]

8

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_0_mp-1187073_vacancies_Vac_0_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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