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| 2025-04-16T18:12:11
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DS_h1i3plesx7bc_0
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VASP
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data/MD/0701/MD_1008852501574301458540701.json
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{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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| 2025-04-16T21:27:46
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DS_h1i3plesx7bc_0
| 1
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1002019166270630472188025
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| 2025-04-16T17:45:47
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
|
Sn
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A
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1002230379858942714271266
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| 2025-04-17T18:37:27
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn32
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A
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-16T17:31:20
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DS_h1i3plesx7bc_0
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VASP
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Sn16
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1002114047780146986006619
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| 2025-04-16T16:33:13
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn8
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Sn
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A
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1002107897091857414006249
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| 2025-04-16T21:28:46
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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DS_h1i3plesx7bc_0
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PO_1002430335914673414163256
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DS_h1i3plesx7bc_0
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PO_1001095747946396318565703
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DS_h1i3plesx7bc_0
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Sn32
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Sn
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A
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[
true,
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true
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Sn32
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Sn
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A
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[
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1
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0
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[
"Sn32_set.000_1363"
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1001578935630058995706307
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| 2025-04-16T15:43:19
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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CO_6432963377117619189432459
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Sn16
|
Sn
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A
|
[
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[
1
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| 0
|
[
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0,
0
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[
"Sn16_set.000_1078"
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_4921981027635163903281382
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| 2025-04-16T21:12:08
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
| -569.312134
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CO_4032808807633242399652625
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[
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true
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Sn16
|
Sn
|
A
|
[
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[
1
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
PO_4938246483467721681855002
|
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| 2025-04-16T20:47:27
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -566.549194
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| null | null | null | null | null | 1.838709
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CO_1238150103885202142908023
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[
true,
true,
true
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Sn16
|
Sn
|
A
|
[
"Sn"
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[
1
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[
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50,
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] | 16
| 1
| 0
|
[
0,
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0
] |
[
"Sn16_set.000_2563"
] | null |
data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
PO_4916070750731872583341468
|
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| 2025-04-16T21:51:46
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -285.558533
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DS_h1i3plesx7bc_0
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| 2025-04-16T16:07:38
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DS_h1i3plesx7bc_0
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Sn32
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-16T21:21:56
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-16T21:37:22
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DS_h1i3plesx7bc_0
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VASP
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Sn
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A
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[
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-16T15:46:01
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
|
Sn
|
A
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[
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1003030755236872599466230
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| 2025-04-16T17:44:53
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
| -279.217957
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CO_1095757836452956209144256
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[
true,
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Sn8
|
Sn
|
A
|
[
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[
1
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[
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50,
50,
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| 1
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0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
PO_1003044983038427097776244
|
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| 2025-04-16T21:09:01
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -1,133.915039
|
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Sn32
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A
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-16T16:06:55
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DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
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Sn
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A
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_4934506313893537121282687
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| 2025-04-16T18:54:58
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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true
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Sn16
|
Sn
|
A
|
[
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[
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| 1
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_4931994696214857126798864
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| 2025-04-16T20:33:21
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -1,129.069458
|
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DS_h1i3plesx7bc_0
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DS_h1i3plesx7bc_0
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Sn8
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Sn
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A
|
[
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[
1
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| 1
| 0
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[
0,
0,
0
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[
"Sn8_set.000_1654"
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1004526800573232406747661
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| 2025-04-16T16:06:55
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
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Sn
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A
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[
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[
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0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1004655581795468587742954
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| 2025-04-16T18:59:47
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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CO_4530175180943548856142399
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[
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Sn16
|
Sn
|
A
|
[
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[
1
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| 1
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[
0,
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0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1004817368807251954315914
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| 2025-04-16T16:46:19
|
DS_h1i3plesx7bc_0
| 1
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VASP
|
DFT-SCAN
| -539.022888
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CO_9118637436193711446809463
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[
true,
true,
true
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Sn16
|
Sn
|
A
|
[
"Sn"
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[
1
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[
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50,
50,
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| 1
| 0
|
[
0,
0,
0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
PO_1005058988828771145802485
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| 2025-04-17T18:37:27
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -568.251221
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Sn16
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Sn
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A
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[
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data/MD/0701/MD_1008852501574301458540701.json
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PO_1005321853511706754535435
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| 2025-04-16T17:08:48
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DS_h1i3plesx7bc_0
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VASP
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Sn8
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Sn
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A
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1005645471798362109998991
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| 2025-04-16T21:29:37
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DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
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Sn
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A
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1003334745380303351141524
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| 2025-04-16T16:04:50
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
| -568.133179
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CO_3008077235504433125807750
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Sn16
|
Sn
|
A
|
[
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[
1
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_1003409003873936412300281
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| 2025-04-16T20:15:53
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
| -567.094238
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Sn16
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Sn
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A
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data/MD/0701/MD_1008852501574301458540701.json
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| 2025-04-17T17:45:49
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DS_h1i3plesx7bc_0
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Sn32
|
Sn
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A
|
[
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1003493173531994513858292
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| 2025-04-16T20:58:52
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn16
|
Sn
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A
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[
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| 1
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
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PO_1004144426742733825905354
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| 2025-04-16T19:03:17
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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CO_8121779200952036307740017
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Sn8
|
Sn
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A
|
[
"Sn"
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[
1
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[
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| 0
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[
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[
"Sn8_set.000_1877"
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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| 2025-04-16T16:29:35
|
DS_h1i3plesx7bc_0
| 1
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VASP
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DFT-SCAN
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Sn8
|
Sn
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A
|
[
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[
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| 1
| 0
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[
0,
0,
0
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[
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data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
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PO_4950478359588630045957978
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| 2025-04-16T17:52:43
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -285.911102
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true,
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Sn8
|
Sn
|
A
|
[
"Sn"
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[
1
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[
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50,
50
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| 1
| 0
|
[
0,
0,
0
] |
[
"Sn8_set.000_873"
] | null |
data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
PO_4950954502801005585189042
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| 2025-04-16T17:36:02
|
DS_h1i3plesx7bc_0
| 1
|
VASP
|
DFT-SCAN
| -548.462891
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| null | null | null | null | null | 0.314922
| 0.167359
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CO_7769045036159031793823793
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Sn16
|
Sn
|
A
|
[
"Sn"
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[
1
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[
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50,
50,
50,
50,
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50,
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50
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Sn16_set.000_227"
] | null |
data/MD/0701/MD_1008852501574301458540701.json
| null | null | null |
{"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. Sn-SCAN PRM 2023. ColabFit, 2023. https://doi.org/10.60732/7d8a06fe
Cite this dataset
Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. Sn-SCAN PRM 2023. ColabFit, 2023. https://doi.org/10.60732/7d8a06feThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_h1i3plesx7bc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Sn-SCAN PRM 2023
Description
Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.
Dataset authors
Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen
Publication
https://doi.org/10.1103/PhysRevMaterials.7.053603
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN
License
LGPL-3.0-only
Number of unique molecular configurations
6612
Number of atoms
111768
Elements included
Sn
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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