Datasets:
colabfit
/
23-Single-Element-DNPs_RSCDD_2023-Sr

Dataset card Data Studio Files
xet
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2025-04-16T21:43:25
DS_o3itca7mk80r_0
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2025-04-16T18:03:13
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2025-04-16T18:03:12
DS_o3itca7mk80r_0
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2025-04-16T18:03:13
DS_o3itca7mk80r_0
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data/MD/6966/MD_1527503676934941709336966.json
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2025-04-16T16:10:20
DS_o3itca7mk80r_0
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Sr32
Sr
A
[ "Sr" ]
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32
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8171/MD_5449474289193609945428171.json
null
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PO_3750858001767903572608522
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2025-04-16T21:12:41
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-46.396324
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Sr32
Sr
A
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32
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data/MD/7066/MD_1319366925034668120607066.json
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PO_3727177613166005154680889
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2025-04-16T16:49:30
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-3.939497
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[ true, true, true ]
Sr3
Sr
A
[ "Sr" ]
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[ 38, 38, 38 ]
3
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_10_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
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PO_3727067780935078500814278
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2025-04-16T21:12:08
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
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32
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[ "Sr_iter_all_Sr_iter2_2_mp-76_elastic_B222_dist03_4_1100_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/4127/MD_1252992156005027122184127.json
null
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PO_3727032501403609396604935
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2025-04-16T21:35:56
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-16.425669
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Sr16
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_1_mp-139_elastic_B222_dist03_11_17", "Sr_iter_all_Sr_iter0_T1100_1_mp-139_elastic_B222_dist03_5_1", "Sr_iter_all_Sr_iter0_T1100_1_mp-139_elastic_B222_dist03_7_10", "Sr_iter_all_Sr_iter0_T1100_1_mp-139_elastic_B222_dist03_9_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
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PO_3751452472138284649274597
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2025-04-16T22:04:30
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_9_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
null
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PO_3754169081565124196351579
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2025-04-16T16:50:03
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-18.567911
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Sr16
Sr
A
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16
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data/MD/8321/MD_4356392572362088587698321.json
null
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2025-04-16T18:41:35
DS_o3itca7mk80r_0
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DFT-PBE
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Sr8
Sr
A
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8
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2025-04-16T20:48:50
DS_o3itca7mk80r_0
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Sr32
Sr
A
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data/MD/8171/MD_5449474289193609945428171.json
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2025-04-16T15:14:03
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7512/MD_3254242433294759084137512.json
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PO_3763064722204286044468125
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2025-04-16T17:21:01
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
26.880413
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
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PO_3766572920906427760935296
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2025-04-16T18:43:44
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-21.872337
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Sr16
Sr
A
[ "Sr" ]
[ 1 ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
null
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PO_3765106067706459378337797
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2025-04-16T21:22:14
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-18.446766
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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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"}
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PO_3286011106578859654149663
3286011106578859654149663669271996498045641195571496983089296505175761004642400774200565754854548327854958392391529363817456796818519460455796919358903959
2025-04-16T16:05:18
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-5.545918
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Sr8
Sr
A
[ "Sr" ]
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[ 38, 38, 38, 38, 38, 38, 38, 38 ]
8
1
0
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[ "Sr_iter_all_Sr_iter0_T275_9_mp-1179325_elastic_B222_dist03_4_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3283642365069221737000516
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2025-04-17T18:06:06
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
36.960552
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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_15", "Sr_iter_all_Sr_iter0_T1100_1_mp-139_elastic_B222_dist03_8_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
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PO_3273047269842459378161601
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2025-04-16T18:44:29
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-39.364468
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Sr32
Sr
A
[ "Sr" ]
[ 1 ]
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32
1
0
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[ "Sr_iter_all_Sr_iter2_1_mp-139_elastic_B222_dist03_5_275_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7512/MD_3254242433294759084137512.json
null
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PO_3280539191527545089962426
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2025-04-16T20:30:11
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-9.502472
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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_19" ]
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
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2025-04-16T16:29:51
DS_o3itca7mk80r_0
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Sr32
Sr
A
[ "Sr" ]
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32
1
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/7512/MD_3254242433294759084137512.json
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PO_3304232661584386611398885
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2025-04-16T21:29:37
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-0.196095
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Sr32
Sr
A
[ "Sr" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
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PO_3295696359377661333411339
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2025-04-16T21:21:36
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-22.817486
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[ true, true, true ]
Sr17
Sr
A
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2025-04-16T21:13:01
DS_o3itca7mk80r_0
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Sr17
Sr
A
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17
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2025-04-16T21:12:08
DS_o3itca7mk80r_0
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DFT-PBE
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Sr3
Sr
A
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data/MD/2952/MD_1103064811718071058312952.json
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2025-04-16T17:07:20
DS_o3itca7mk80r_0
1
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DFT-PBE
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Sr32
Sr
A
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32
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PO_3348608337061569734572932
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2025-04-16T16:45:25
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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2025-04-16T21:43:16
DS_o3itca7mk80r_0
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2025-04-16T21:38:17
DS_o3itca7mk80r_0
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Sr
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2025-04-16T18:52:13
DS_o3itca7mk80r_0
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Sr17
Sr
A
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17
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8171/MD_5449474289193609945428171.json
null
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2025-04-16T20:42:07
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr31
Sr
A
[ "Sr" ]
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31
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_vacancies_Vac_0_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
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PO_3327523669060441602277482
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2025-04-16T20:14:53
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-8.281574
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Sr8
Sr
A
[ "Sr" ]
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8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3339066507106506784905384
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2025-04-16T21:22:14
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-18.646542
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[ true, true, true ]
Sr16
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter2_4_mp-95_elastic_B222_dist03_3_275_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9395/MD_2738937769036753148279395.json
null
{"materials-project-id": "mp-95", "temperature": 275, "hash": "2738937769036753148279395701713063024405928824869551434775373858984179590585382622312870582481001480143985554470786654024206756731593149065478544351832718", "id": "MD_2738937769036753148279395"}
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PO_3343058998743664220096209
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2025-04-16T16:26:23
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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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 ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8171/MD_5449474289193609945428171.json
null
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PO_3335469129694796330768791
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2025-04-16T21:37:22
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-3.080333
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Sr3
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38 ]
3
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_2_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
null
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PO_3344853352126579836670573
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2025-04-17T18:48:22
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-51.111973
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Sr33
Sr
A
[ "Sr" ]
[ 1 ]
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33
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter2_2_mp-76_interstitials_FCC2_db100_275_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/0430/MD_1161190938829913448840430.json
null
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2025-04-16T16:32:50
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-12.357271
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[ true, true, true ]
Sr8
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38 ]
8
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_vacancies_Vac_0_2", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_vacancies_Vac_0_13", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_vacancies_Vac_0_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
null
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PO_3357570239092818301072039
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2025-04-16T16:08:56
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
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data/MD/7066/MD_1319366925034668120607066.json
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PO_3360742346238961951953557
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2025-04-16T18:36:30
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-7.545434
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Sr8
Sr
A
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8
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null
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data/MD/1029/MD_1266401892993663517761029.json
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PO_3371003968741023195593825
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2025-04-16T21:23:51
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-2.584246
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Sr3
Sr
A
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3
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
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PO_3373740240911556266651860
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2025-04-16T17:11:15
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr8
Sr
A
[ "Sr" ]
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8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
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PO_3380086312506147374172461
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2025-04-16T15:09:29
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr
A
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PO_3382176497620614986910221
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2025-04-16T15:43:22
DS_o3itca7mk80r_0
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DFT-PBE
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Sr16
Sr
A
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16
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2025-04-16T19:00:55
DS_o3itca7mk80r_0
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Sr32
Sr
A
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2025-04-16T17:08:55
DS_o3itca7mk80r_0
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DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
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PO_3381361956553610939407084
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2025-04-16T16:31:02
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr8
Sr
A
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8
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data/MD/7066/MD_1319366925034668120607066.json
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PO_3383816487392226462927725
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2025-04-16T17:44:53
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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null
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PO_3369324529919061199446900
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2025-04-16T19:00:21
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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PO_3394581456521958957367565
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2025-04-16T17:33:30
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr16
Sr
A
[ "Sr" ]
[ 1 ]
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16
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_4_16" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
null
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PO_3404221180457250752176691
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2025-04-16T19:07:32
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-21.90366
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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_2_6" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
null
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PO_3409191089350665860600761
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2025-04-16T21:12:08
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-10.422678
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[ true, true, true ]
Sr8
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38 ]
8
1
0
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[ "Sr_iter_all_Sr_iter1_9_mp-1179325_elastic_B222_dist03_9_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3410597053878608822555922
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2025-04-16T16:45:47
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-38.043812
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[ true, true, true ]
Sr32
Sr
A
[ "Sr" ]
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[ 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_3" ]
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_3411138725281030970601012
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2025-04-16T21:37:17
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-25.225075
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[ true, true, true ]
Sr17
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
17
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interOh_275_19" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7512/MD_3254242433294759084137512.json
null
{"materials-project-id": "mp-139", "temperature": 275, "hash": "3254242433294759084137512792886421422105942386480132999477625813801526185982421437343310631454485528274836569976594767689920396759481434391562054102204604", "id": "MD_3254242433294759084137512"}
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PO_3439348453212563480736946
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2025-04-16T17:17:12
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-8.51414
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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_1_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
{"materials-project-id": "mp-1179325", "hash": "12664018929936635177610298043756563780576451180330488678740223625953779196092910803644580414624521264784874696771306178833475010828128684009445120552578035", "id": "MD_1266401892993663517761029"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_3429171750827384376486752
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2025-04-16T18:21:24
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-10.297807
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Sr8
Sr
A
[ "Sr" ]
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8
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3420383524216052912099639
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2025-04-16T20:58:52
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-1.064775
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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_8_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
null
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PO_3423125805257795038876392
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2025-04-16T21:27:46
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-3.234782
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null
1.609216
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CO_1257642053943568289863158
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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_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
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2025-04-16T21:57:13
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2025-04-16T21:22:14
DS_o3itca7mk80r_0
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2025-04-17T17:35:57
DS_o3itca7mk80r_0
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Sr3
Sr
A
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3
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2025-04-17T17:56:16
DS_o3itca7mk80r_0
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Sr
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2025-04-16T19:49:43
DS_o3itca7mk80r_0
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Sr32
Sr
A
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PO_3466810117199091726484084
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2025-04-17T18:06:06
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr8
Sr
A
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8
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null
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data/MD/1029/MD_1266401892993663517761029.json
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PO_3453332786343984466069103
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2025-04-16T21:44:51
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr8
Sr
A
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8
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PO_3486227759301217654062994
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2025-04-17T18:16:17
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-7.372596
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1.937306
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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_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3477325249172388240070969
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2025-04-16T16:25:12
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-2.701359
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true
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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_7", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_11_9", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_7_10", "Sr_iter_all_Sr_iter0_T275_0_mp-1187073_elastic_dist03_9_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
null
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PO_3484573679133720619478070
3484573679133720619478070423444848359844126332942119822641557709704223083274946525457388047079551235787536162452861042943848921552643675519186459438799536
2025-04-16T18:26:59
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-23.333166
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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_15" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
null
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PO_3488700379025283529298043
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2025-04-16T20:42:26
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-43.524429
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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_8_1" ]
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_3480739337628244929040459
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2025-04-16T18:24:08
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-21.86776
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Sr16
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter0_T275_1_mp-139_elastic_B222_dist03_3_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
null
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PO_3479877315376599440573633
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2025-04-16T20:11:35
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-3.516672
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true
null
null
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null
null
1.23593
0.903972
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CO_1112460223962125434093040
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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_4_9" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
null
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PO_3482106910964754764562019
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2025-04-16T20:51:28
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-8.47943
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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_T1100_9_mp-1179325_elastic_B222_dist03_1_10" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
null
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PO_3489341716172618053673531
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2025-04-16T18:40:35
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
2.856419
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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_5_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
{"materials-project-id": "mp-76", "hash": "13193669250346681206070665015434775872140303859422890678801896142275206361111614748842065862650305531422271845640181051849506656176715960211443552089603890", "id": "MD_1319366925034668120607066"}
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PO_3502242182511148268779648
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2025-04-16T15:43:39
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-22.812357
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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_dbPP_1100_0" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8171/MD_5449474289193609945428171.json
null
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PO_3502027410177356294224636
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2025-04-16T16:08:33
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-29.75028
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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_iter0_T1100_2_mp-76_elastic_B222_dist03_5_14" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
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PO_3501929087663314845185059
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2025-04-16T21:31:28
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-22.727669
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true
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null
null
null
null
1.070662
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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_10_2" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
null
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PO_3503968345228441730595486
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2025-04-16T21:37:22
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-8.11367
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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_0_7" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1029/MD_1266401892993663517761029.json
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2025-04-16T17:54:49
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr8
Sr
A
[ "Sr" ]
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8
1
0
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[ "Sr_iter_all_Sr_iter1_9_mp-1179325_elastic_B222_dist03_3_8" ]
null
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data/MD/1029/MD_1266401892993663517761029.json
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PO_3497693946223526915865910
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2025-04-17T18:26:41
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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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_3510873238496344578298163
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2025-04-16T15:42:55
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-18.581182
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[ true, true, true ]
Sr16
Sr
A
[ "Sr" ]
[ 1 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38 ]
16
1
0
[ 0, 0, 0 ]
[ "Sr_iter_all_Sr_iter2_4_mp-95_elastic_B222_dist03_5_275_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/9395/MD_2738937769036753148279395.json
null
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PO_3513704978679406985488418
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2025-04-16T16:04:57
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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32
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[ "Sr_iter_all_Sr_iter1_2_mp-76_elastic_B222_dist03_6_5" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
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PO_3511866456301063672376974
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2025-04-16T18:40:27
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr7
Sr
A
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7
1
0
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null
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data/MD/1029/MD_1266401892993663517761029.json
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PO_3517430983229160016170635
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2025-04-16T20:58:52
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-14.736891
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_elastic_B222_dist03_8_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8321/MD_4356392572362088587698321.json
null
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PO_3518943462870637786897927
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2025-04-16T17:11:15
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
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32
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2025-04-16T21:28:46
DS_o3itca7mk80r_0
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Sr3
Sr
A
[ "Sr" ]
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3
1
0
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null
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data/MD/2952/MD_1103064811718071058312952.json
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2025-04-16T20:15:40
DS_o3itca7mk80r_0
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DFT-PBE
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Sr8
Sr
A
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8
1
0
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null
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data/MD/1029/MD_1266401892993663517761029.json
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2025-04-16T16:56:16
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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32
1
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null
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data/MD/7512/MD_3254242433294759084137512.json
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PO_3549221187705487341852794
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2025-04-16T18:29:46
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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32
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null
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data/MD/7512/MD_3254242433294759084137512.json
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PO_3546965253324545698750737
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2025-04-16T21:37:17
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-23.50634
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Sr17
Sr
A
[ "Sr" ]
[ 1 ]
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17
1
0
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[ "Sr_iter_all_Sr_iter2_1_mp-139_interstitials_HCP2_interTdB_1100_1" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/8171/MD_5449474289193609945428171.json
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PO_3530774305655945595777545
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2025-04-16T20:44:25
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-43.004089
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Sr32
Sr
A
[ "Sr" ]
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32
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0
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[ "Sr_iter_all_Sr_iter0_T1100_2_mp-76_elastic_B222_dist03_2_12" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7066/MD_1319366925034668120607066.json
null
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PO_3522838058698694368040410
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2025-04-16T16:54:22
DS_o3itca7mk80r_0
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Sr33
Sr
A
[ "Sr" ]
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33
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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_3525223503737320830088410
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2025-04-16T21:43:25
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-39.442802
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Sr32
Sr
A
[ "Sr" ]
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32
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null
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data/MD/7512/MD_3254242433294759084137512.json
null
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PO_3535676002156901444465216
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2025-04-16T18:21:55
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
-23.133205
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Sr15
Sr
A
[ "Sr" ]
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15
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_4_mp-95_vacancies_Vac_0_17" ]
null
data/MD/8121/MD_1213582242930949697188121.json
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2025-04-16T21:56:50
DS_o3itca7mk80r_0
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2025-04-16T16:32:22
DS_o3itca7mk80r_0
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2025-04-16T16:55:04
DS_o3itca7mk80r_0
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Sr32
Sr
A
[ "Sr" ]
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32
1
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data/MD/0430/MD_1161190938829913448840430.json
null
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PO_3568779181301750416565043
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2025-04-16T18:13:31
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr16
Sr
A
[ "Sr" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/6966/MD_1527503676934941709336966.json
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PO_3556550232165705319753398
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2025-04-17T18:37:27
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
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Sr32
Sr
A
[ "Sr" ]
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32
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/7512/MD_3254242433294759084137512.json
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PO_3556063360868205999617518
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2025-04-16T18:08:39
DS_o3itca7mk80r_0
1
VASP
DFT-PBE
3.172645
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Sr3
Sr
A
[ "Sr" ]
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3
1
0
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[ "Sr_iter_all_Sr_iter0_T1100_0_mp-1187073_elastic4_dist03_0_4" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/2952/MD_1103064811718071058312952.json
null
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