colabfit/23-Single-Element-DNPs_RSCDD_2023-Sr

PO_3560309919368257207365636

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2025-04-16T18:44:03

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-5.164285

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true

null

3.794014

2.968744

null

CO_1309676012620456903192564

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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_10_10" ]

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_3558223600939495893569505

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2025-04-16T16:08:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.140884

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true

null

1.687819

1.474488

null

CO_1226235503002463779666118

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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_7_4" ]

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_3561516746823880992933660

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2025-04-16T21:57:13

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.333148

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true

null

2.561374

1.605089

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_iter1_1_mp-139_elastic_B222_dist03_5_4" ]

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_3561775905208626880464549

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2025-04-16T21:21:56

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.409359

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true

null

2.596615

1.74925

null

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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_8_8" ]

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_4018215545743454957403940

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2025-04-16T17:24:18

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-11.624309

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[ [ 8.761198997497559, 0.5715919733047485, 0.024862999096512794 ], [ 0.5715919733047485, 8.738906860351562, 0.11376199871301651 ], [ 0.024862999096512794, 0.11376199871301651, 6.603157043457031 ] ]

true

null

1.1749

0.941736

null

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[ [ 0.06477800011634827, 0.061590999364852905, 0.020360000431537628 ], [ 5.584282875061035, 3.0222339630126953, 9.067790985107422 ], [ 3.0316638946533203, 5.567040920257568, 9.087138175964355 ], [ 3.0671188831329346, 3.0706350803375244, 6.066317081451416 ], [ 3.0696840286254883, 8.49770736694336, 6.05989408493042 ], [ 8.572904586791992, 6.064645767211914, 9.060989379882812 ], [ 6.071863174438477, 8.535911560058594, 9.078808784484863 ], [ 6.030694007873535, 6.020959854125977, 6.074987888336182 ] ]

[ 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_13" ]

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_4002978596249654281086062

4002978596249654281086062232597085430815629681247739584129704601197297141194872662403409027928832158034091658914190575796520029541238433236897746622952080

2025-04-16T19:57:31

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.747983

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[ [ 4.116040229797363, 1.0388879776000977, 0.40956398844718933 ], [ 1.0388879776000977, 5.309028148651123, -1.9414030313491821 ], [ 0.40956398844718933, -1.9414030313491821, 6.967160224914551 ] ]

true

null

2.407733

1.615894

null

CO_8632889814464010156154319

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[ [ 9.569622993469238, -1.931980013847351, -0.5795940160751343 ], [ 9.569622993469238, 1.931980013847351, 0.5795940160751343 ], [ 9.179580688476562, 0, 3.323478937149048 ] ]

[ [ 11.514484405517578, 1.856063961982727, 1.3544340133666992 ], [ 7.3002238273620605, -0.34615498781204224, 0.8212540149688721 ], [ 23.953651428222656, 0.33088499307632446, 3.085999011993408 ] ]

[ 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_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_4018649040971281263991775

4018649040971281263991775394506958892964269300572842266105824681148808303966214622436242452550225217554535622194260194507399896544498498370196917488222106

2025-04-16T21:13:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.857399

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[ [ 27.454967498779297, -10.277525901794434, -3.0262091159820557 ], [ -10.277525901794434, 9.248276710510254, -0.9787529706954956 ], [ -3.0262091159820557, -0.9787529706954956, 10.82754135131836 ] ]

true

null

4.59418

3.50858

null

CO_1305890057304236124370012

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[ [ 0.055233001708984375, 0.03863700106739998, 0.03919000178575516 ], [ 0.055233001708984375, 3.0499019622802734, 3.050455093383789 ], [ 8.54699993133545, 12.643792152404785, 8.530957221984863 ], [ 8.54699993133545, 10.174554824829102, 6.061718940734863 ], [ 3.066498041152954, 8.530404090881348, 5.5196919441223145 ], [ 3.066498041152954, 6.061166763305664, 3.0504539012908936 ], [ 6.077763080596924, 8.530404090881348, 8.530957221984863 ], [ 6.077763080596924, 6.061166763305664, 6.061718940734863 ] ]

[ 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_14" ]

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_4009997260967161396776031

4009997260967161396776031525886079410701972965881540906249394732022591118469479797277715644421908741843065492228626518185813468286700524292865694541144055

2025-04-16T18:04:13

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

50.147121

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[ [ 420.7926330566406, -0.0377269983291626, 0.2038230001926422 ], [ -0.0377269983291626, -1.5882090330123901, 0.0011220000451430678 ], [ 0.2038230001926422, 0.0011220000451430678, -1.591609001159668 ] ]

true

null

28.112459

27.326587

null

CO_5452110611321702228829876

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[ [ 6.643138885498047, 0, 0 ], [ 0, 9.490198135375977, 0 ], [ 0, 0, 9.490198135375977 ] ]

[ [ 0.03404499962925911, 0.004840000066906214, 9.4861478805542 ], [ 0.04066000133752823, 9.48613452911377, 4.744862079620361 ], [ 0.026866000145673752, 4.753728866577148, 0.0038159999530762434 ], [ 0.03236600011587143, 4.749910831451416, 4.747869968414307 ], [ 4.712841987609863, 9.486607551574707, 9.487944602966309 ], [ 4.716246128082275, 0.006149999797344208, 4.741672039031982 ], [ 4.712669849395752, 4.748072147369385, 0.0002969999914057553 ], [ 4.702998161315918, 4.740433216094971, 4.747885227203369 ], [ 2.4009690284729004, 2.3709940910339355, 2.371196985244751 ], [ 2.4020209312438965, 2.3577070236206055, 7.118207931518555 ], [ 2.405303955078125, 7.114541053771973, 2.3755691051483154 ], [ 2.412755012512207, 7.121725082397461, 7.116549015045166 ], [ 0.4436030089855194, 2.367608070373535, 2.3678789138793945 ], [ 0.44402599334716797, 2.370382070541382, 7.116991996765137 ], [ 0.4455600082874298, 7.114071846008301, 2.3706579208374023 ], [ 0.43570300936698914, 7.128677845001221, 7.12403678894043 ] ]

[ 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_1_2" ]

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_4023380105045177949583577

4023380105045177949583577790270040293105630361660935874525518264252525700619152021061399434979890066038608672700251106674198014738362947911939066939185590

2025-04-16T21:21:56

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.372103

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true

null

0.202453

0.126685

null

CO_3587746899385666003575038

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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_T275_4_mp-95_vacancies_Vac_0_0" ]

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_4038079295219526220893368

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2025-04-16T20:45:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.731457

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true

null

1.076475

0.522776

null

CO_4502588691268818059142363

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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_8_6" ]

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_4049038888907475691787847

4049038888907475691787847076443662006223973296136769994424897254758923164577109170573423490947430289467435877408096728565902274150331110335212222107348773

2025-04-16T21:37:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.103899

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true

null

2.767869

1.884092

null

CO_5886036743794037620615315

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[ [ 11.100921630859375, -0.0490260012447834, 3.532180070877075 ], [ 7.238410949707031, -0.24199900031089783, 0.8651260137557983 ], [ 23.957246780395508, 0.2756800055503845, 3.0555150508880615 ] ]

[ 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_3_4" ]

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_4049360101751586466277850

4049360101751586466277850854596117878815386018542597506446029833968089787684183340306951663806521013923505734302508032206292874065996253172572047138599418

2025-04-16T17:45:08

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

125.31781

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[ [ -10.770210266113281, -0.0003929999948013574, 0.0003000000142492354 ], [ -0.0003929999948013574, -10.770445823669434, -0.00016500000492669642 ], [ 0.0003000000142492354, -0.00016399999731220305, 724.22412109375 ] ]

true

null

116.888748

116.887683

null

CO_1154216408439751392535273

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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_5_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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

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PO_4046498530199863118415031

4046498530199863118415031592462540232876147539975993804805013462005961430124629390928406051145705970473029939614724728227819069231228428149379441621488110

2025-04-16T15:09:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.395123

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true

null

1.87215

0.8272

null

CO_1792047283389068488267503

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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_7_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"}

{"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_4013522668085544843091966

4013522668085544843091966818017420045137826092413795931523463701187458637748089094731658770526487461133257048701242470305583407499583504511821940851472320

2025-04-16T17:58:24

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-42.952236

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true

null

1.179503

0.62612

null

CO_1222223301765661822685046

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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_2_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4036616174906490221680036

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2025-04-16T15:44:43

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.092864

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true

null

4.234458

3.298466

null

CO_6491204281582660477335779

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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_1_mp-139_elastic_B222_dist03_6_14" ]

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_4035413016807609019579016

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2025-04-16T18:28:24

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.672046

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true

null

2.016342

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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_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4052180487838850368516478

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2025-04-16T21:23:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-37.921001

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true

null

1.604555

0.847004

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CO_7743660715324628684359976

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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_1100_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4127/MD_1252992156005027122184127.json

null

{"materials-project-id": "mp-76", "temperature": 1100, "hash": "12529921560050271221841277670200300344522947949071333219584909580255172322253656615939358443519988937602126837800750328913060425621537876015157672975657146", "id": "MD_1252992156005027122184127"}

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PO_4052121168785098671639813

4052121168785098671639813110994112495690459315375780370854681549146393666392294682916704906029221540037084746560837341332647666566481370674061374684717424

2025-04-16T20:40:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.121933

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[ [ 14.846179008483887, 0.02578200027346611, -1.3141390085220337 ], [ 0.02578200027346611, 9.117096900939941, -0.04536699876189232 ], [ -1.31413996219635, -0.04536699876189232, 5.319199085235596 ] ]

true

null

1.55621

1.252066

null

CO_5174397276855209716885507

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

[ [ 2.167936086654663, 0.07200200110673904, 7.056948184967041 ], [ 6.978333950042725, 0.0014270000392571092, 3.838578939437866 ], [ 6.860072135925293, 3.779515027999878, 0.05649900063872337 ], [ 6.910082817077637, 3.746454954147339, 3.8634109497070312 ], [ 3.7301580905914307, 0.004674000199884176, 0.021920999512076378 ], [ 3.771864891052246, 0.07428299635648727, 3.8291149139404297 ], [ 3.7275240421295166, 3.7332630157470703, 0.04307800158858299 ], [ 3.6659750938415527, 3.6804449558258057, 3.8798840045928955 ] ]

[ 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_14" ]

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_4052217806304574076233431

4052217806304574076233431190768279150368500248729856613169377173050059003733228150022490490778117323070955214367406968819273398602091120664272637284695826

2025-04-16T21:37:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-25.139065

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true

null

0.565542

0.287586

null

CO_3384756828340827876495834

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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_crowdionP_275_1" ]

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"}

{"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_4058919794635932224660219

4058919794635932224660219750659298038743402481928945865721741161146190829380876641621311519334740144589224211605496374849085182544701765143675739400935397

2025-04-16T21:13:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.158895

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[ [ 0.4362320005893707, 0.00408599991351366, 0.004430000204592943 ], [ 0.00408599991351366, 0.4130379855632782, 0.00408599991351366 ], [ 0.004430000204592943, 0.004085000138729811, -2.630466938018799 ] ]

true

null

0.128149

0.085378

null

CO_3481543577467903944858089

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[ 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_iter0_T275_9_mp-1179325_vacancies_Vac_0_9" ]

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_4066858639201489608210676

4066858639201489608210676183466710140708562462135064335400184177951588926965477040647675754596026949863364001069315859816256209981894695286023065419905095

2025-04-16T16:20:54

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.354934

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[ [ 9.389100074768066, -1.2650090456008911, -0.0004239999980200082 ], [ -1.2650090456008911, 17.067529678344727, -0.002114000031724572 ], [ -0.0004250000056345016, -0.002114000031724572, 5.3610968589782715 ] ]

true

null

1.80804

1.641754

null

CO_6861935105333528612798998

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

[ [ 0.0003220000071451068, 0.002503999974578619, 7.061613082885742 ], [ 0.0050570000894367695, 6.863199234008789, 3.880815029144287 ], [ 6.862150192260742, 5.837255001068115, 0.0030640000477433205 ], [ 6.866404056549072, 5.8345561027526855, 3.8829550743103027 ], [ 3.7740840911865234, 6.863621234893799, 7.062849044799805 ], [ 3.7763919830322266, 6.870401859283447, 3.8786089420318604 ], [ 3.774311065673828, 3.773343086242676, 0.0006300000241026282 ], [ 3.767122983932495, 3.7679851055145264, 3.882949113845825 ] ]

[ 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_6_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4077450090095559752750244

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2025-04-16T17:11:10

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-46.483196

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true

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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_iter1_2_mp-76_elastic_B222_dist03_2_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4077126516542366436359561

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2025-04-17T17:56:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-41.847103

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true

null

1.023147

0.473778

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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_1100_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4127/MD_1252992156005027122184127.json

null

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PO_4070017884588303002196595

4070017884588303002196595409485500578091381765100127279056321427973491365952051961540815560658170126926609822102320591461886959331928066792441366853143341

2025-04-16T15:44:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.097499

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true

null

0.437324

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null

CO_5776501498681381249488842

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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_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_4080074390617801274618824

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2025-04-16T18:09:08

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.439124

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true

null

2.578722

1.737304

null

CO_6787576076776449043320543

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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_8_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_4075497036023573198246390

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2025-04-16T18:07:55

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-21.896955

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true

null

1.052774

0.487174

null

CO_9516028212786023564546540

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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_1_mp-139_elastic_B222_dist03_2_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4085534264550651704638701

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2025-04-16T18:33:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-46.152828

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true

null

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CO_7316000707058125393173712

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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_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4081124981001861738219528

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2025-04-16T17:59:02

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.589443

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true

null

1.869603

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CO_8233907463088113887565654

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Sr32

Sr

A

[ "Sr" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Sr_iter_all_Sr_iter1_2_mp-76_elastic_B222_dist03_6_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4086443176101666472913846

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2025-04-16T21:37:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-5.568975

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true

null

1.651277

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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_4_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4094992058347879837181666

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2025-04-16T15:44:09

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-47.157574

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true

null

0.480609

0.19724

null

CO_7716404610803498250234975

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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_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0430/MD_1161190938829913448840430.json

null

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PO_4094609362525662912011957

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2025-04-16T15:45:50

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.827295

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true

null

2.198582

1.564545

null

CO_2672166599521995289591566

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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_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4104771728297664173744141

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2025-04-16T18:07:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-20.196064

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true

null

1.845183

0.983595

null

CO_8821454395479017594540711

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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_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_4104906190202303165856147

4104906190202303165856147294528044365860859741280541917985181139238759624590549715820156456807283956051195398968561290650286030495740440219132974418973100

2025-04-16T20:52:57

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.943878

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true

null

0.321954

0.25181

null

CO_4733577084063926759615711

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[ [ 7.546031951904297, 0, 0 ], [ 0, 7.546031951904297, 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_iter1_9_mp-1179325_elastic_B222_dist03_4_8" ]

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_4100454654880724510656017

4100454654880724510656017570836204732207698852224885588749409797159504806555991509536315422679850399995359320492972751534964119607241324648750252341694493

2025-04-16T18:45:21

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.803919

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true

null

2.173602

1.568977

null

CO_4199505000404802818011018

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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_1_mp-139_elastic_B222_dist03_9_0" ]

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_4098546597205013402505266

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2025-04-16T21:28:46

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-5.005877

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[ [ 14.403939247131348, 0.015420000068843365, 0.06754399836063385 ], [ 0.015420000068843365, 14.61281967163086, -0.22735300660133362 ], [ 0.06754399836063385, -0.22735300660133362, -4.3316850662231445 ] ]

true

null

1.73138

1.500492

null

CO_7470888984347912310736276

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

[ [ 0.010642999783158302, 0.034540001302957535, 10.05722427368164 ], [ 0.06688500195741653, 6.827877044677734, 3.8801000118255615 ], [ 6.815789222717285, 3.819211006164551, 0.031624000519514084 ], [ 6.865249156951904, 3.7865939140319824, 3.9055709838867188 ], [ 3.780858039855957, 6.8316240310668945, 10.072142601013184 ], [ 3.808764934539795, 0.04444500058889389, 3.8536839485168457 ], [ 3.7811410427093506, 3.77207088470459, 0.002363000065088272 ], [ 3.69651198387146, 3.709480047225952, 3.905674934387207 ] ]

[ 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_19" ]

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_4098710852509966029659000

4098710852509966029659000308041725486199688325709784468907055347008353450903393304526116129343173295094019198424841030091821351940215665648895365611205551

2025-04-16T16:26:41

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.270741

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true

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1.822335

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Sr32

Sr

A

[ "Sr" ]

[ 1 ]

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32

1

0

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null

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data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4112379907306959401529571

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2025-04-16T22:03:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.947141

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true

null

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[ true, true, true ]

Sr32

Sr

A

[ "Sr" ]

[ 1 ]

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32

1

0

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[ "Sr_iter_all_Sr_iter1_1_mp-139_elastic_B222_dist03_5_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4108229486785169146473750

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2025-04-16T20:08:38

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.122875

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true

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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_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4117879282876340474551486

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2025-04-17T18:37:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.865712

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true

null

2.309605

1.547403

null

CO_4018498205604885365539981

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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_8_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_4121745049116877488751591

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2025-04-16T15:43:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-12.093048

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true

null

6.551599

2.502081

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CO_8922883586200949499505249

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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_10_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4123190415556955576322733

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2025-04-17T18:06:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.667698

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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_11_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4123878162394010814750729

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2025-04-16T17:29:43

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.667923

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true

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CO_1328582937960397509321229

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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_0_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4130303747353428148744018

4130303747353428148744018797995384063587704127793642491514237420044058503950097542261755273043870086832909421440433966589757820793082094645743615701221187

2025-04-17T18:37:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.737003

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true

null

1.092883

0.546443

null

CO_9715935868241765311078710

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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_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4113475072652692270755833

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2025-04-16T17:34:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.918455

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true

null

0.29215

0.234642

null

CO_2454203746503413969175057

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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_0_6", "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_0_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4116377659585670241566770

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2025-04-16T16:08:11

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.828959

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true

null

2.078521

1.816798

null

CO_1037753756291350925304783

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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_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4141207527615469200442315

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2025-04-16T21:14:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-13.529244

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true

null

4.308385

1.983431

null

CO_6557582641505799778056276

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

[ [ 0.10527800023555756, 0.13729700446128845, 8.672085762023926 ], [ 0.12094199657440186, 0.13457100093364716, 4.771768093109131 ], [ 0.006147000007331371, 4.77911901473999, 8.680574417114258 ], [ 0.011429999954998493, 4.770257949829102, 4.757207870483398 ], [ 4.760210037231445, 0.031651999801397324, 0.010381000116467476 ], [ 4.766241073608398, 0.06527499854564667, 4.7496161460876465 ], [ 4.754232883453369, 4.760602951049805, 8.667625427246094 ], [ 4.731901168823242, 4.744690895080566, 4.757102966308594 ], [ 2.3671810626983643, 2.3717799186706543, 2.376223087310791 ], [ 2.3694028854370117, 2.3439929485321045, 7.116077899932861 ], [ 2.3707690238952637, 7.073497772216797, 2.380033016204834 ], [ 2.3893489837646484, 7.098588943481445, 7.112421035766602 ], [ 7.122896194458008, 2.3599469661712646, 2.369887113571167 ], [ 7.116368770599365, 2.365381956100464, 7.107134819030762 ], [ 7.039122104644775, 6.980518817901611, 2.3541719913482666 ], [ 7.011128902435303, 7.025426864624023, 7.114673137664795 ] ]

[ 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_10" ]

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_4145975136601557301332397

4145975136601557301332397379731888990263351290412776486621419577209721562578786326571799984597783160657532771253666874700069077234829419000604800145062822

2025-04-16T18:26:34

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.623306

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[ [ 10.92116928100586, 0.07777000218629837, 0.003777999896556139 ], [ 0.07777000218629837, 10.969292640686035, -0.024986999109387398 ], [ 0.003777999896556139, -0.024986999109387398, 7.657290935516357 ] ]

true

null

1.97481

1.913629

null

CO_7498725544382500735499959

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

[ [ 0.005191999953240156, 0.012958000414073467, 7.057631015777588 ], [ 0.023540999740362167, 6.855794906616211, 3.8762340545654297 ], [ 6.851846218109131, 3.7863640785217285, 0.01498000044375658 ], [ 0.0013150000013411045, 3.7758419513702393, 3.884526014328003 ], [ 3.773861885070801, 6.857052803039551, 7.062458038330078 ], [ 3.7828900814056396, 0.016363000497221947, 3.8676369190216064 ], [ 3.774043083190918, 3.771061897277832, 0.005485000088810921 ], [ 3.7462639808654785, 3.7504050731658936, 3.884532928466797 ] ]

[ 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_11_4" ]

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_4148666379919105578485870

4148666379919105578485870209950647609602895933038323945547540012535671072926958712594612488337017345775988636316204770650590315284419621638429661770812510

2025-04-16T21:37:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.151116

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[ [ 0.5260379910469055, 0.008589000441133976, 0.046365998685359955 ], [ 0.008589000441133976, 0.4660570025444031, -0.03505399823188782 ], [ 0.046365998685359955, -0.03505399823188782, -2.6723129749298096 ] ]

true

null

0.425205

0.199592

null

CO_8104572155706928691359199

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

[ [ 0.07576300203800201, 0.058511000126600266, 3.9229159355163574 ], [ 0.16537199914455414, 3.712515115737915, 0.016767000779509544 ], [ 7.457571029663086, 3.8853049278259277, 3.972778081893921 ], [ 3.7748830318450928, 0.09734799712896347, 0.04644099995493889 ], [ 3.846651077270508, 7.47900915145874, 3.8826630115509033 ], [ 3.917243003845215, 3.880707025527954, 7.734474182128906 ], [ 3.82417893409729, 3.7735610008239746, 3.9141199588775635 ] ]

[ 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_iter0_T275_9_mp-1179325_vacancies_Vac_0_13" ]

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_4152059027145068803715400

4152059027145068803715400302663531411097296207473642361994511836860863682660481689649636972192766801253095205583690678190597867998393065791665546809841366

2025-04-16T15:42:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.158272

[ [ -0.06258147209882736, 0.07110443711280823, 0.02832086943089962 ], [ 0.002884299959987402, -0.0250387005507946, 0.08280888199806213 ], [ 0.09858950972557068, -0.04068367928266525, -0.08481393754482269 ], [ -0.02223042957484722, 0.01476231962442398, -0.00817205011844635 ], [ 0.10218723118305206, -0.027148570865392685, -0.004969149827957153 ], [ 0.056826651096343994, 0.03925668075680733, 0.026991169899702072 ], [ -0.17561237514019012, -0.03221718966960907, -0.04012053832411766 ] ]

[ [ 0.4478909969329834, 0.00496200006455183, 0.010185999795794487 ], [ 0.00496200006455183, 0.4160259962081909, 0.0017109999898821115 ], [ 0.010185999795794487, 0.0017109999898821115, -2.6364169120788574 ] ]

true

null

0.182995

0.1018

null

CO_3670926877214761854863486

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

[ [ 0.09071700274944305, 0.033229000866413116, 3.956773042678833 ], [ 0.10862299799919128, 3.7825539112091064, 0.00853000022470951 ], [ 7.534639835357666, 3.830699920654297, 3.9369161128997803 ], [ 3.8010079860687256, 0.07664699852466583, 0.015324000269174576 ], [ 3.8293778896331787, 7.54414176940918, 3.9008800983428955 ], [ 3.8702409267425537, 3.8450450897216797, 7.761935234069824 ], [ 3.827054977416992, 3.7746388912200928, 3.9098010063171387 ] ]

[ 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_iter0_T275_9_mp-1179325_vacancies_Vac_0_15" ]

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_4152612540167587030462332

4152612540167587030462332097043589102187579470801895441068531942465074245850076473148079444825417673447632621666629802465384033915883778495574702370379549

2025-04-16T18:47:35

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.542633

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true

null

3.593502

1.31979

null

CO_1271420135298056800588600

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

[ [ 0, 0, 0 ], [ 0, 0, 4.753550052642822 ], [ 0, 4.753550052642822, 0 ], [ 0, 4.753550052642822, 4.753550052642822 ], [ 4.753550052642822, 0, 0 ], [ 4.753550052642822, 0, 4.753550052642822 ], [ 4.753550052642822, 4.753550052642822, 0 ], [ 4.753550052642822, 4.753550052642822, 4.753550052642822 ], [ 2.376775026321411, 2.376775026321411, 2.376775026321411 ], [ 2.376775026321411, 2.376775026321411, 7.130324840545654 ], [ 2.376775026321411, 7.130324840545654, 2.376775026321411 ], [ 2.376775026321411, 7.130324840545654, 7.130324840545654 ], [ 7.130324840545654, 2.376775026321411, 2.376775026321411 ], [ 7.130324840545654, 2.376775026321411, 7.130324840545654 ], [ 7.130324840545654, 7.130324840545654, 2.376775026321411 ], [ 7.130324840545654, 7.130324840545654, 7.130324840545654 ] ]

[ 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

{"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_4155913147266057327683350

4155913147266057327683350327702998408408915957558875960704144240143732167624542098922571478639582075755437713654800661371796011260979652688234467388461836

2025-04-16T16:57:33

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-24.111736

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true

null

1.363028

0.666224

null

CO_6296840844665128477209897

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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_1_9" ]

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_4153393508466156154199365

4153393508466156154199365253758826227262914390867156697256537811019464066123135902931967811387725521612283095856724586818848520247592844648582695578965093

2025-04-16T20:58:52

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-17.571384

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true

null

2.855216

1.777304

null

CO_7120370716436673024088574

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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_10_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4155978274090963676639260

4155978274090963676639260406989059325059563086621997680532402736063283423285357228462698386112924468786665564332104894930110185896090308075101851149697496

2025-04-16T15:44:35

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-20.571671

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true

null

1.710514

0.918182

null

CO_6197532851726282305861909

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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_4_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4158828211512982519320373

4158828211512982519320373969086018968785161411651625941929175064891836926626001015367300356331010745963194396076674484984857410365923101208873867285893786

2025-04-16T18:07:46

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

11.023458

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true

null

16.572399

8.343125

null

CO_3047198972239993040471791

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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_8_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4163019863426588792675100

4163019863426588792675100345329040493207607995726947918611560880937633987668315233834979672054680330007216856481007680982655382071096506211795231025840451

2025-04-16T19:49:43

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-5.496974

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[ [ 13.939812660217285, 0.02582000009715557, 0.05847400054335594 ], [ 0.02582000009715557, 14.069520950317383, -0.18297700583934784 ], [ 0.05847400054335594, -0.18297700583934784, -4.337253093719482 ] ]

true

null

1.409681

1.207979

null

CO_7259606152881762508776297

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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_4_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_4163241098301466773441443

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2025-04-16T20:22:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.065953

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[ [ 9.340798377990723, 0.08907800167798996, -0.017757000401616096 ], [ 0.08907700330018997, 8.541337966918945, -1.0229649543762207 ], [ -0.017758000642061234, -1.0229649543762207, 12.1895112991333 ] ]

true

null

1.622717

1.350646

null

CO_9886478134397367150247153

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

[ [ 0.031127000227570534, 0.0367950014770031, 7.06409215927124 ], [ 0.07658500224351883, 6.854936122894287, 5.905269145965576 ], [ 6.846099853515625, 3.7906460762023926, 7.124940872192383 ], [ 0.01910099945962429, 3.7770490646362305, 3.873668909072876 ], [ 3.7573490142822266, 6.8440399169921875, 2.0715630054473877 ], [ 3.783066987991333, 0.05554300174117088, 3.8238840103149414 ], [ 3.7574028968811035, 3.7534029483795166, 7.100274085998535 ], [ 3.688220977783203, 3.713430881500244, 3.873974084854126 ] ]

[ 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_8_10" ]

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_4164657122376230259929931

416465712237623025992993114307840250385730318611797688852725407403589831584368758629289883478515617406392042114671964658050571803249526857848590891722584

2025-04-16T16:28:54

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.907693

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[ [ 6.7173051834106445, 1.2665979862213135, 1.2671359777450562 ], [ 1.2665979862213135, 5.3737030029296875, 1.6740390062332153 ], [ 1.2671359777450562, 1.6740390062332153, 4.224347114562988 ] ]

true

null

3.19224

2.167118

null

CO_9176399280832144874073055

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[ [ 1.9385509490966797, -0.0669189989566803, 0.17853200435638428 ], [ 7.371158123016357, -0.3632499873638153, 0.834151029586792 ], [ 23.889026641845703, 0.33898401260375977, 3.0898149013519287 ] ]

[ 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_5_9", "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_11_6", "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_9_19" ]

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_4164234061434951791708813

4164234061434951791708813000527973358671717360275892027745794811890741842481944215956722980095997919080299884141702601081135795068451033902401760931097306

2025-04-16T22:03:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-16.526148

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true

null

3.094695

1.987507

null

CO_5845245021911913382621261

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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_1_mp-139_elastic_B222_dist03_5_2" ]

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_4165201475854268606166003

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2025-04-16T18:52:56

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.680726

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true

null

1.547348

1.053313

null

CO_8178628810708322141303219

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[ [ 20.692760467529297, -2.001415967941284, 3.4902360439300537 ], [ 7.37980318069458, -0.38209500908851624, 0.8180649876594543 ], [ 23.875375747680664, 0.3603459894657135, 3.117676019668579 ] ]

[ 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_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_4166621172328362139658550

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2025-04-16T18:26:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

4.481042

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[ [ 1.6245670318603516, -6.055872917175293, -4.196720123291016 ], [ -6.055872917175293, 29.005102157592773, 13.20603084564209 ], [ -4.196720123291016, 13.20603084564209, 11.574501037597656 ] ]

true

null

15.726799

10.505049

null

CO_1212439498267139631762847

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[ [ 34.359619140625, 0.11910799890756607, 3.528764009475708 ], [ 7.133663177490234, -0.23619599640369415, 0.8446490168571472 ], [ 24.04380989074707, 0.29281800985336304, 3.0794079303741455 ] ]

[ true, true, true ]

Sr3

Sr

A

[ "Sr" ]

[ 1 ]

[ 38, 38, 38 ]

3

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_4171952730186326443587977

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2025-04-16T20:22:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-16.640915

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true

null

2.952426

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null

CO_9479750529833036366760287

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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_1_mp-139_elastic_B222_dist03_11_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4171284484197307883773002

4171284484197307883773002633603092788515266448421112604045079630387180936509588083388478124536946133227225132839887261534850220526287259664598636360545982

2025-04-16T16:31:52

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-13.434209

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true

null

4.188761

1.959674

null

CO_1043048020254579755560689

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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_6_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4186562210327002239894088

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2025-04-16T21:21:56

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-40.958408

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true

null

1.19797

0.47164

null

CO_1231825569997335261923424

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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_2_1100_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4127/MD_1252992156005027122184127.json

null

{"materials-project-id": "mp-76", "temperature": 1100, "hash": "12529921560050271221841277670200300344522947949071333219584909580255172322253656615939358443519988937602126837800750328913060425621537876015157672975657146", "id": "MD_1252992156005027122184127"}

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PO_4192615710121200105418292

4192615710121200105418292126556159054334205395288187598733475594483728958845559986715485463894216368497026045486094466609215092130745407623723508154733780

2025-04-16T18:13:31

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-42.085033

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true

null

0.816395

0.486762

null

CO_5048778864254538824991608

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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_1" ]

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_4194129375759816916731692

4194129375759816916731692662555569623237318473206051407766325766686508929845063237794332772686524941299862293875744281338060973850699391542604287276471457

2025-04-16T17:03:28

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.404881

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true

null

0.229086

0.15405

null

CO_6042703235367131971833518

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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_T275_1_mp-139_vacancies_Vac_0_5" ]

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_4197825074330445267774240

4197825074330445267774240903238194217455945687700831641650814896665613024678375635200545026210306909025193134051181876260045236170261542949435892564450404

2025-04-16T21:13:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.749189

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true

null

1.674344

1.454698

null

CO_4290012089314273945575142

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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_6_4" ]

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_4199551817869228975976836

4199551817869228975976836250959493771813723982795415035946100952872931081189021635806862017611027776419379693473330836778331715710959000713123796069275370

2025-04-16T18:40:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-19.018625

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true

null

2.554589

1.217739

null

CO_6586047166597690139330303

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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_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/8321/MD_4356392572362088587698321.json

null

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PO_4201852419993408673205771

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2025-04-16T17:32:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.603381

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true

null

1.8634

1.526239

null

CO_8435760439345650221652029

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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_6_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4175644510174312457905874

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2025-04-16T16:32:50

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-44.271999

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true

null

1.748627

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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_iter1_2_mp-76_elastic_B222_dist03_8_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4180386366583577895628053

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2025-04-16T20:36:03

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-17.888294

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true

null

1.488933

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null

CO_9234206812204533083349101

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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_1100_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5718/MD_7377468718807367100975718.json

null

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PO_4207425601150072022715843

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2025-04-16T19:56:42

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-22.655586

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true

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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_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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

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PO_4207850743868374757814723

4207850743868374757814723893738729621198711607085791710361550338528248412444033462533483661933496246857898667000542995445268944844380127466904623764562724

2025-04-16T20:59:49

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-23.349558

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true

null

0.251812

0.154203

null

CO_3536264363588932705471380

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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_iter1_4_mp-95_vacancies_Vac_0_4" ]

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_4229867813396621778250359

4229867813396621778250359493577431610678985884154276114154928715511138273731140986255984765337781430901284790208561188975596357576376392319670995360837456

2025-04-16T21:56:50

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-49.601398

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true

null

0.134826

0.088166

null

CO_8387147025743838207186875

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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_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_4233741404430783342142685

4233741404430783342142685937345459430297492179949147271000791351483919841452304979937877754567803032760524633779474655482751396483858357361907140781541510

2025-04-16T18:31:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.701828

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true

null

1.558071

1.383962

null

CO_6061234119491166819447397

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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_3_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_4216087068859379959084785

421608706885937995908478524860506252517976880450070666603796285294169280245885591444829411543352485343718479546790915913179648848730804593185826954634875

2025-04-16T16:24:43

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-47.030727

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true

null

0.08983

0.034954

null

CO_1268590436303964526348550

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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_2_2" ]

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_4219616832516419869652505

4219616832516419869652505325806104833873101142384004697453407780186923993302588940773651129206149980435989998160558658770708297510777694700683637026172283

2025-04-16T17:09:42

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.297707

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true

null

3.878973

3.275445

null

CO_5024203052954650582609989

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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_6_10" ]

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_4222803797049749551533532

4222803797049749551533532431350169940634691691731011910620504928557195497228562732631098217399228302561803093623263233346557139206879590575608112535135678

2025-04-16T21:14:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.47936

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true

null

1.658996

1.512184

null

CO_1126946555320767662024476

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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_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"}

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PO_4212250611960703373137743

4212250611960703373137743454407508482899913072579299524449155739382402300052533586360271506780487663268971707545382923561531578757854333264891812089719879

2025-04-17T18:48:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-25.119701

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true

null

0.588731

0.283518

null

CO_1147329221684355945320788

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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_275_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7512/MD_3254242433294759084137512.json

null

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PO_4239540113953778942435720

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2025-04-17T17:56:16

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-29.361792

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true

null

5.872125

2.536635

null

CO_6251391968812637206031812

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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_6_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6966/MD_1527503676934941709336966.json

null

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PO_4239984303802790146054380

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2025-04-16T20:38:42

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-15.219665

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true

null

2.400851

1.429553

null

CO_9042775537049298490295945

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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_8_8" ]

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_4245563381643532661519237

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2025-04-16T17:29:32

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-3.280656

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true

null

1.566033

1.077376

null

CO_8234119940426903132534667

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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_4_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_4256273059876431075604204

4256273059876431075604204081351397303213679005528048129767994806526859645752806127400327331878307714377023850619315869376831911210757638400101375671491821

2025-04-16T17:15:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.563226

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[ [ 4.722309112548828, 1.3547470569610596, 1.3554819822311401 ], [ 1.3547470569610596, 5.266284942626953, 2.0623838901519775 ], [ 1.3554819822311401, 2.0623838901519775, 3.0455880165100098 ] ]

true

null

3.446343

2.340058

null

CO_6458250490269990440390434

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[ [ 11.113365173339844, -0.055077001452445984, 3.5372118949890137 ], [ 7.143798828125, -0.25251299142837524, 0.837073028087616 ], [ 24.03941535949707, 0.292246013879776, 3.078536033630371 ] ]

[ 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_3_2" ]

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_4277960731721194130134039

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2025-04-16T20:04:36

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

28.232548

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true

null

29.305373

29.220144

null

CO_8336425005945805654856117

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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_1_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4275557612986045112487536

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2025-04-16T21:44:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-6.5467

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true

null

1.945237

1.945225

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_9_mp-1179325_elastic_B222_dist03_7_10", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_9_19", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_11_2", "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_5_2", "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_7_8", "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_9_5" ]

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_4289738626210693380784889

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2025-04-16T21:29:37

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.337289

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true

null

1.680531

1.599948

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_3_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4291489488237401116759214

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2025-04-17T17:35:57

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.157862

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true

null

0.185068

0.103496

null

CO_1265849682642777594554692

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[ 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_iter0_T1100_9_mp-1179325_vacancies_Vac_0_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4293725911674492119000802

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2025-04-16T15:42:40

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-46.312466

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true

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0.282031

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CO_9442155412363012591085232

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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_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4281480639665594371285719

4281480639665594371285719044634931723509327138115594388269822430243942039267697145872354112306999759252731982367081056177924883690175703174415360439662689

2025-04-16T18:40:27

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-46.225388

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true

null

0.598453

0.227134

null

CO_1113980940483017432502753

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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_2_275_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/0430/MD_1161190938829913448840430.json

null

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PO_4282963007190500787657321

4282963007190500787657321571600803906206835390601098565284247771600617214495393692236111076228486575138599756459481835111773270539183790806689319822190541

2025-04-17T18:16:17

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-18.411581

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true

null

1.423393

0.929946

null

CO_1128208851065638636119862

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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_1100_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5718/MD_7377468718807367100975718.json

null

{"materials-project-id": "mp-95", "temperature": 1100, "hash": "7377468718807367100975718901591988246528379342215979252082004448492970835740691784210304472550055262952994336293517134268485805821454959773913616023489655", "id": "MD_7377468718807367100975718"}

{"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_4338208680832328850988032

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2025-04-16T18:49:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.352117

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[ [ 12.598811149597168, -0.000003999999989900971, 0.00003099999958067201 ], [ -0.000003999999989900971, 12.598851203918457, 0.000035000000934815034 ], [ 0.00003099999958067201, 0.000035000000934815034, -3.431786060333252 ] ]

true

null

1.593165

1.593149

null

CO_5519118863662564301217060

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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_3_13", "Sr_iter_all_Sr_iter0_T1100_9_mp-1179325_elastic_B222_dist03_3_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4313095571156816005077413

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2025-04-16T20:11:06

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.018149

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true

null

1.883484

1.283766

null

CO_1626095640073704145864950

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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_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4325564350685867869519207

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2025-04-16T19:57:32

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-2.276702

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true

null

3.821994

2.581893

null

CO_1245187204420171500547137

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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_5_0", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_11_16", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_7_9", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_9_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2952/MD_1103064811718071058312952.json

null

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PO_4336847612260748086286808

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2025-04-17T18:48:22

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.984948

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true

null

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CO_4155296667671245681033628

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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_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7066/MD_1319366925034668120607066.json

null

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PO_4332978338374980978598908

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2025-04-17T17:45:49

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-40.929134

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true

null

1.207592

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CO_1612313022775533752960519

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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_2_1100_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/4127/MD_1252992156005027122184127.json

null

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PO_4321791138492467399834378

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2025-04-16T20:35:19

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.506899

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true

null

1.632578

1.503698

null

CO_9255332913290122087776310

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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_3_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1029/MD_1266401892993663517761029.json

null

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PO_4322048966805774363020234

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2025-04-16T17:14:02

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-24.704535

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true

null

1.057049

0.53028

null

CO_4142395012888966827656731

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[ [ 2.136444091796875, -1.183555006980896, 5.255636215209961 ], [ 2.195089101791382, -1.2615259885787964, 12.345260620117188 ], [ 4.1862101554870605, 2.5296630859375, 5.325545787811279 ], [ 4.239831924438477, 2.4955170154571533, 12.37209415435791 ], [ 4.269536972045898, -4.937173843383789, 5.271718978881836 ], [ 4.2989888191223145, -4.852237224578857, 12.317102432250977 ], [ 6.386326789855957, -1.199004054069519, 5.294661045074463 ], [ 6.296751976013184, -1.266564965248108, 12.372030258178711 ], [ 2.081268072128296, 1.2118339538574219, 1.7516679763793945 ], [ 2.090193033218384, 1.0950360298156738, 8.824413299560547 ], [ 4.235857009887695, 4.878083229064941, 1.7904590368270874 ], [ 4.306862831115723, 4.942298889160156, 8.810259819030762 ], [ 4.280932903289795, -2.496994972229004, 1.7226459980010986 ], [ 4.285143852233887, -2.47320294380188, 8.813553810119629 ], [ 6.412621021270752, 1.194206953048706, 1.7473549842834473 ], [ 6.320133209228516, 1.3236199617385864, 8.875980377197266 ] ]

[ 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_1_mp-139_elastic_B222_dist03_1_3" ]

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_4348385879202922513535878

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2025-04-16T18:30:26

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-7.323262

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[ [ 16.166513442993164, 0.00443900004029274, -1.4593119621276855 ], [ 0.00443900004029274, 9.794035911560059, -0.012256000190973282 ], [ -1.4593119621276855, -0.012256000190973282, 5.739153861999512 ] ]

true

null

1.859732

1.674021

null

CO_7127327737234691811959567

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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_7" ]

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_4352849611689414699213331

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2025-04-16T21:44:51

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-10.602539

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true

null

1.383376

1.184101

null

CO_5804328584747182117154611

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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_7_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_4356448437385532507969411

4356448437385532507969411235663834849931441812546773358412001669581817893154217520669889200518053360544748739356695134800882534716891385154505564656372998

2025-04-16T21:13:01

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-21.613615

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true

null

1.312078

0.721837

null

CO_3300714109468561523567951

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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_2_13" ]

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_4372155743061473039102221

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2025-04-16T20:26:29

DS_o3itca7mk80r_0

1

VASP

DFT-PBE

-8.535304

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[ [ 15.593340873718262, 0.05798900127410889, 0.041478000581264496 ], [ 0.05798900127410889, -1.3137949705123901, 0.010234000161290169 ], [ 0.041478000581264496, 0.010234000161290169, -2.8921780586242676 ] ]

true

null

1.421486

1.111796

null

CO_9660177467813249160124410

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

[ [ 0.015232999809086323, 0.02863599918782711, 7.724069118499756 ], [ 0.07993900030851364, 7.489422798156738, 3.879045009613037 ], [ 6.8112030029296875, 3.8378520011901855, 0.03717600181698799 ], [ 0.0006469999789260328, 3.8002688884735107, 3.9086239337921143 ], [ 3.7791640758514404, 7.49376106262207, 7.741057872772217 ], [ 3.8114891052246094, 0.04009699821472168, 3.8487091064453125 ], [ 3.779047966003418, 3.7832839488983154, 0.0035500000230968 ], [ 3.682229995727539, 3.7108070850372314, 3.908536911010742 ] ]

[ 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_1_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"}