last_modified timestamp[us]date 2026-04-08 14:16:17 2026-04-08 14:23:39 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 -5,625.97 -0.31 | atomic_forces listlengths 1 240 | cauchy_stress listlengths 3 3 | cauchy_stress_volume_normalized bool 1
class | electronic_band_gap float64 | electronic_band_gap_type stringclasses 0
values | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 0 814 | mean_force_norm float64 0 113 | energy_above_hull float64 | cell listlengths 3 3 | positions listlengths 1 240 | pbc listlengths 3 3 | chemical_formula_hill stringlengths 1 22 | chemical_formula_reduced stringlengths 1 22 | chemical_formula_anonymous stringlengths 1 17 | elements listlengths 1 8 | elements_ratios listlengths 1 8 | atomic_numbers listlengths 1 240 | nsites int32 1 240 | nelements int32 1 8 | nperiodic_dimensions int32 3 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringclasses 1
value | property_hash stringlengths 128 128 | property_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | configuration_id stringlengths 28 28 | structure_hash stringlengths 128 128 | has_forces bool 1
class | element_filter stringlengths 3 22 | has_stress bool 1
class |
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.832872 | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.680919 | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.384422 | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.967042 | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.691182 | [
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39,
22
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1,
1,
1
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.912598 | [
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22
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.260279 | [
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true,
true
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0.5
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39,
22
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1,
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1
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.319459 | [
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7
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1
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.641955 | [
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] | false | null | null | null | null | null | 1.123557 | 1.123557 | null | [
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] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_47"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bfe1a4caa2ce9bb070f0d82d974fd585fa4a2c0a5cdb35fbe6fc79dfeb5e05c1c6c7eb8b2264eaaf21d1b952cfd6cfbef0b3903caaea3585a7a3094adce483ae | PO_bfe1a4caa2ce9bb070f0d82d9 | 43cdcefe3697fe8eed6aa9ec158a88415fcefdbaa37a19c68946cab91f3b81ef72f95b6b2604d8706a078c3ee4f3a37acf9a96438725053dcb1f7ef1340fde4e | CO_43cdcefe3697fe8eed6aa9ec1 | a5f430aaed18e77c9263c8c35b65514af97c5b3e83f8a390e46e7bed5fb2158d3b477044edcc41db8c8100ec2f6fc914e5e9662ff9665fddfb7495dfa79396d4 | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.723055 | [
[
-0.10336569,
-0.26029711,
-0.1929714
],
[
0.10336569,
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[
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] | false | null | null | null | null | null | 0.340113 | 0.340113 | null | [
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],
[
1.5699200000000006,
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] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_40"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 4a4e3757ab1409ea786b4127c983131c135bb35e319833f4be45e069b7d6a486dd894438370521e81b69d2173f635a65b820772f0bac7c2e5540ac72c0979f6f | PO_4a4e3757ab1409ea786b4127c | 0e4d0a6a98c418fb9087fc8d0eae12ed8f10d50af12037825900a3b011a3e953f1a4252eeb1c78ddeb47e4392ad5d15b6963bc9022c97afabed4891b67196286 | CO_0e4d0a6a98c418fb9087fc8d0 | 0e4d0a6a98c418fb9087fc8d0eae12ed8f10d50af12037825900a3b011a3e953f1a4252eeb1c78ddeb47e4392ad5d15b6963bc9022c97afabed4891b67196286 | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.366559 | [
[
-0.19855013,
0.44219073,
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],
[
0.19855013,
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]
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],
[
-0.003962153215561389,
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] | false | null | null | null | null | null | 0.908073 | 0.908073 | null | [
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],
[
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] | [
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],
[
2.7099899999999946,
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_34"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8b755846f88f0a1310a189d287e2a59447a8b601d01a44e687252860de6ef3fae1f951d4c1db70390bfbe29c39fc101ccd1674416d8ba6ca26cb47941054d5cc | PO_8b755846f88f0a1310a189d28 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | CO_99a396199f93e8f800ce8cf90 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.6966 | [
[
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],
[
-0.05520646,
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[
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] | false | null | null | null | null | null | 0.239015 | 0.239015 | null | [
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_32"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 86c636f3ca61d2b9eeb9f1af91d7204922624da6d71124aba85d99a647152b09d0468598e36b33ec6cb32c22638bcfafc07f4f31bf18313621816b165b2d1d01 | PO_86c636f3ca61d2b9eeb9f1af9 | 9567f718f58230794cf592dec37ddd30830643c4236eef93433fa8d93a8d76c887e54474b2d2b191e7a15afbacd8a6451e52c592631684d5d3e915ebbab76182 | CO_9567f718f58230794cf592dec | 9567f718f58230794cf592dec37ddd30830643c4236eef93433fa8d93a8d76c887e54474b2d2b191e7a15afbacd8a6451e52c592631684d5d3e915ebbab76182 | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.106439 | [
[
-0.0660722,
-0.55929548,
0.27216574
],
[
0.0660722,
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]
] | [
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[
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[
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] | false | null | null | null | null | null | 0.625501 | 0.625501 | null | [
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[
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],
[
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] | [
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],
[
0.2604030000000041,
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_24"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 02eab541545be9ca1563c54fada5afb230d1945b15e2637a9289b58125dd4e45df5545e1354a77f7b74b13a934e29b0a413921fadfc226fed9f9111720cdb75d | PO_02eab541545be9ca1563c54fa | 37d347951baf8654da644d258a6244fc6b43a8593f9704c5c4a38c6a99d19871de30b3920690feff9a5e7c991948562a081f592b03b9382f2329e6648baf8c53 | CO_37d347951baf8654da644d258 | 9d2df75e846288659ddf7fc005cc2b1cac963111d56d41a46ec4842f7921160ede5e821cb5d18a33b7bfc5f45f13ca26b921b70730d20231fb568343f218d58f | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.31872 | [
[
0.05862427,
0.02948783,
0.06234854
],
[
-0.05862427,
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]
] | [
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[
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],
[
0.00615243224874799,
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]
] | false | null | null | null | null | null | 0.090519 | 0.090519 | null | [
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0,
0
],
[
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0
],
[
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] | [
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],
[
1.6495000000000064,
2.804020000000009,
2.8273600000000116
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_51"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f83509387fee7dd32572aa26757f1fb424afdfe6825486d1807339f364c588d3f7855bb6b1d2184c430beba6d72a8e900bcdae86f4b37ef39e53bd8ab9caac6d | PO_f83509387fee7dd32572aa267 | 2129b75e8eebf91eaa727c29112b3c256b7edd13f5617bb3affe88e3dd93f214d6d01f505e37b1fac0dc9eefbc54f7aa89db03c01e3ceeea2386e2ea4079971a | CO_2129b75e8eebf91eaa727c291 | cbcc536af6887057c68543561d845dfbe88c03ccc5740837148f956e6721fc203b814fd029f8269ca38ff17eba76c2084bee91d912888290e08bfdf54623744a | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.264439 | [
[
-0.73818794,
-0.88649024,
0.01401369
],
[
0.73818794,
0.88649024,
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] | [
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],
[
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]
] | false | null | null | null | null | null | 1.153682 | 1.153682 | null | [
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],
[
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[
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] | [
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],
[
2.6791900000000113,
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2.62988000000001
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bc0067cb6d194ab6cda307c387c52fa045ba7959645d4892955a2cc977069c714dc502783d0fc8e926844a0c07e3974d2ae34435de48a36ea14ffd21d1d69e85 | PO_bc0067cb6d194ab6cda307c38 | 47cf3cf90b8d2fb3cd1fdfb2af12c3ff35beeb995a62330f81961de19eb79027d474a0ae52d4d403c7ec28161f1404c716dad5ec72b2a82e219319da2017064c | CO_47cf3cf90b8d2fb3cd1fdfb2a | 47cf3cf90b8d2fb3cd1fdfb2af12c3ff35beeb995a62330f81961de19eb79027d474a0ae52d4d403c7ec28161f1404c716dad5ec72b2a82e219319da2017064c | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.493373 | [
[
1.82389286,
-0.25667384,
-0.20390792
],
[
-1.82389286,
0.25667384,
0.20390792
]
] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 1.853118 | 1.853118 | null | [
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],
[
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0
],
[
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] | [
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2.143829999999997
],
[
2.0393799999999853,
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_5"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bfd9062a682d613fe1a2a3fb3658165f42b3a4a27de2d06250c28fe970d3d5bfdd5538326d0398ad665ade0fa7b42ea2ea202f4044b931ce19418473a8a19811 | PO_bfd9062a682d613fe1a2a3fb3 | 1471f655a6883b31d4f93f7a5ab550d26a51937b31f1c605fb02d85072adf1fb6314b746bd730eea3e870757242739842875e4995d2ae563a8c124e0f14ae31f | CO_1471f655a6883b31d4f93f7a5 | 9bd7b41c38b317264e5280ad1758ad5eb29fd51736f1cc20640754d55285f63e9aa123062a5094bd0de9b44224972426bb76c39faf9c2bfa9b9d744b2a5d77eb | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.755989 | [
[
-0.7340216,
0.654166,
-0.38933978
],
[
0.7340216,
-0.654166,
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]
] | [
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[
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],
[
0.01907442680991092,
-0.03308350228798945,
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]
] | false | null | null | null | null | null | 1.0575 | 1.0575 | null | [
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0,
0
],
[
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0
],
[
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]
] | [
[
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2.2542099999999943
],
[
0.8883360000000113,
0.297780000000008,
0.2063470000000068
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999473_3"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 4f734fb6793f2b2779111c0b79fb414a4f6b665b5c5838fb919a1d1137afe60a2c2e062faa32d605b75cb837cfcd50f17812e8709bdfd327b9a4c3970592d617 | PO_4f734fb6793f2b2779111c0b7 | d9aea2dc911e784e1b2aae58e9048f1773142467d5626f3d7b12485688968837596c21d27e4665e04ef2940224adc6c26dfb1fea0d3ab05286bbeace86ad6945 | CO_d9aea2dc911e784e1b2aae58e | 586b96ee513a71b7e6165c8e63b7c90ed66b665d653b5e366ac6e8822c1f2f51f42f61ca49d5e107cee0126f6d41133f7559b3b0efc168319f3fa96961dbef36 | true | ,N,Zn, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -103.904457 | [
[
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-0.1755343,
0.1843047
],
[
-0.17464991,
0.1755343,
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] | [
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[
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[
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] | false | null | null | null | null | null | 0.30868 | 0.30868 | null | [
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],
[
0.9895990000000016,
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_32"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ded542d898e4fdeed1206eac23a63fd015b62100a6a429b3413da5bb3ab0dcd201483fa4a39c2d12200057fec65859b74f662ccc115ddb0ec150ed6c03dc3fb6 | PO_ded542d898e4fdeed1206eac2 | 7709b352a3a7e16a56b35b9298c961b74a87c0b22f3f4b33a31c1802796fa762f0d5ab2e4a26336159d31becc0d0b6ad1f36e8c5d84b7af9cef95ad9a50f98c5 | CO_7709b352a3a7e16a56b35b929 | 23c321c3e3309a9ae057331b77919cf06926c6f92501fc75b61ae3e035301e25a569cef49f6c9f00eb240c32a80f15ed71fd402524db4478dc963cb8360f84a4 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.1931 | [
[
-0.58126948,
-0.65660713,
0.55297402
],
[
0.58126948,
0.65660713,
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[
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] | false | null | null | null | null | null | 1.03672 | 1.03672 | null | [
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[
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] | [
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],
[
-0.4897900000000174,
-0.2650879999999958,
1.1365800000000037
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999469_11"
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.416 | [
[
-0.27225309,
0.30450395,
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],
[
0.27225309,
-0.30450395,
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] | [
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[
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[
0.027775775705539494,
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] | false | null | null | null | null | null | 0.409373 | 0.409373 | null | [
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[
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] | [
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],
[
2.5295900000000078,
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2.759489999999982
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_26"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f5a1687a0fa1ccfb668780665485f1a8148da2b0994d441ce2471f10984888a6d4d8f578a9b87990d6b43b97570149cb39e2d2e082848346ae079cfc81598bf8 | PO_f5a1687a0fa1ccfb668780665 | 703213d69902c2db0a8c092d351ecddde38015e8c0d87e82e179f1d25cc4a9992e091e25c245a761f6c4f70aac1c7ced5d88de3e80076dc6c9f44d78399dcf63 | CO_703213d69902c2db0a8c092d3 | de08aea266d9153e31f5906b52ca0afce33d482d7871622c67e2f1c5a462222aae8bd337eafd4d168ca45bc1d73a3fedf27d93be3a3bb01d524d7375b1d196f2 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.126478 | [
[
0.03586388,
0.1417352,
0.40102245
],
[
-0.03586388,
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]
] | [
[
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[
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],
[
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]
] | false | null | null | null | null | null | 0.426842 | 0.426842 | null | [
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[
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0
],
[
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] | [
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],
[
2.2955200000000118,
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_21"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f24b8d8ca49adcf690a663edf7dee836401e2fd0fae80c0449c3cd17c9fe8eec46326016e416273070b5348c4a5beb30efe7cc2455d345339663f089637632b4 | PO_f24b8d8ca49adcf690a663edf | ad4f0be179642f9e8fadbfcd51a89e8ea77a2b08f86f67d43a73e019b6509b9fdfbd0a3d85d938302fa6414438beedf7181fee5b1161397a15a1c27e0ad1f18b | CO_ad4f0be179642f9e8fadbfcd5 | ad4f0be179642f9e8fadbfcd51a89e8ea77a2b08f86f67d43a73e019b6509b9fdfbd0a3d85d938302fa6414438beedf7181fee5b1161397a15a1c27e0ad1f18b | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -103.785438 | [
[
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-0.05070099,
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],
[
-0.51988581,
0.05070099,
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] | [
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[
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[
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] | false | null | null | null | null | null | 0.6167 | 0.6167 | null | [
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[
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[
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] | [
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],
[
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2.773809999999995
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_20"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | a6ec74fa78f0ae53b2fbeb81b2c2e7ad1b641673490c1b0b23e07e6dba1ad239be2fa08c8e3928f705c3e812e826a88e684972064ca5748c6be4483a3cdf6641 | PO_a6ec74fa78f0ae53b2fbeb81b | a234c50f3c5025f9f721d0d332928f7077f24deb186561a78575a33444abbb8859ee7082cd7d496c0556bb22b8388dee3d50e38e56cb6c773558de7fcee1dc30 | CO_a234c50f3c5025f9f721d0d33 | a234c50f3c5025f9f721d0d332928f7077f24deb186561a78575a33444abbb8859ee7082cd7d496c0556bb22b8388dee3d50e38e56cb6c773558de7fcee1dc30 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.45243 | [
[
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0.07650194
],
[
0.03671989,
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] | [
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[
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] | false | null | null | null | null | null | 0.087951 | 0.087951 | null | [
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0,
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[
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0
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_15"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 76b92862c9bb831f700d9ae0c5b4cb490f1e420ad6c0fabb25c9a08ba3c418c5536cdddadcb54e7d6a2f6b059aa5e4cead523513e2f5042a89fbd30a4f6bb7e0 | PO_76b92862c9bb831f700d9ae0c | 9b1eb5662d21aed89ee623004f6617b7dff33d93d5ab383cec2bc3c24a1415646ceb2abc0832177d5f97758452bc88b67d7fe117279715ee31cdf6576d46cdc7 | CO_9b1eb5662d21aed89ee623004 | 9b1eb5662d21aed89ee623004f6617b7dff33d93d5ab383cec2bc3c24a1415646ceb2abc0832177d5f97758452bc88b67d7fe117279715ee31cdf6576d46cdc7 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.480116 | [
[
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0.14256173
],
[
-0.03188324,
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] | [
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[
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[
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]
] | false | null | null | null | null | null | 0.146475 | 0.146475 | null | [
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | b3c93e0268577e3fd38262f3edb4b4ded9d7bde258f38ee6dbf6eef11bce79c37104c064dd413967e54edbee65fe5817c842b5854f03d0d2164d18cf1ec55cfc | PO_b3c93e0268577e3fd38262f3e | cf6cec4ec2e17fd1cc1790dfef9ac93f77699c480fd9c363b5f55a14207d9ac329bc860106f44184ef1ac1fe9d8e0dc442de6384c056ebb9aeac477cfc425777 | CO_cf6cec4ec2e17fd1cc1790dfe | cf6cec4ec2e17fd1cc1790dfef9ac93f77699c480fd9c363b5f55a14207d9ac329bc860106f44184ef1ac1fe9d8e0dc442de6384c056ebb9aeac477cfc425777 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.506847 | [
[
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0.10717256
],
[
-0.03001628,
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] | [
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[
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]
] | false | null | null | null | null | null | 0.427412 | 0.427412 | null | [
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0,
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[
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[
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] | [
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],
[
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]
] | [
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true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 6aa9e09bdaa72f5452e6b136700ec154529454144acdd46654a96c1dd38b6332b18ffcfc9fab0a02e59caedc26190aca208727ce8b3ddc7735e70b4c0e11892c | PO_6aa9e09bdaa72f5452e6b1367 | 4108e20f3f677276062b2c2c1b676f3bbc6c2a4b7b3a99caa73e5084bcc4e85d962b9c065d039be545a5009df818ad24eba5d0229b69f3fd311954a5de24b298 | CO_4108e20f3f677276062b2c2c1 | 4108e20f3f677276062b2c2c1b676f3bbc6c2a4b7b3a99caa73e5084bcc4e85d962b9c065d039be545a5009df818ad24eba5d0229b69f3fd311954a5de24b298 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.94552 | [
[
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],
[
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[
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[
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]
] | false | null | null | null | null | null | 0.567583 | 0.567583 | null | [
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] | [
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],
[
1.4827899999999954,
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]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_999484_59"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 2cd365223f8b90a0636520c46d6d3667d42e6aa6982bb73f13bed513ad3d4e5b6e3466c1c1cc0e3620819ce662d7d07cd0619b9ffcd30f64dcd2e4a616b9ac4f | PO_2cd365223f8b90a0636520c46 | 817c62d8dc7f1cb03c33821883cbe4ab183a29b447bd6033613802ca29dd1e6173338d7956845dcc5b0ac54563aaba4f1c8d568e290e07af6d84d6e4b3d04ab2 | CO_817c62d8dc7f1cb03c3382188 | be233cd2354fff9f83e849750dd7f5b8a2e65d768b688503b3f0c751040c7cd01aa8e111a8dd1de0fb7122849eff86d13cf570f4e40d28ca62ad551a08d84c93 | true | ,Ti,Y, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.033475 | [
[
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],
[
-0.44712716,
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] | false | null | null | null | null | null | 0.605972 | 0.605972 | null | [
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
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] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
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] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.652204 | [
[
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[
-0.14074188,
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] | false | null | null | null | null | null | 0.233308 | 0.233308 | null | [
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] | [
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],
[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8c3fecad3ab2de8a10680aae77ed881c2212690e5d84118ddb4c4aa6aed4bdc210a446d5c8bde406e127dc16b7687e1c07771e32bba617b9ead342d7b740d651 | PO_8c3fecad3ab2de8a10680aae7 | e6d55899dd68659e6ea71b706fed1912fe82c8a4ec8434e15961eb566d4e0fef50145b6ddcda398de070598b1a17ea2b7b43d27e088c877e5a90a8f8e7ce1d3c | CO_e6d55899dd68659e6ea71b706 | 9f8eef871aa5548c5589380441660460601ff712e0b71bcefb6bc0b3cae150c23a180aa23c4da400a0eedaf31e4a268cc56677a563bc3220e653104ac1297194 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.70146 | [
[
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],
[
-0.13297918,
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[
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] | false | null | null | null | null | null | 0.34603 | 0.34603 | null | [
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] | [
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[
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.489606 | [
[
-0.16550147,
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],
[
0.16550147,
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] | false | null | null | null | null | null | 0.6604 | 0.6604 | null | [
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] | [
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],
[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_972495_10"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8536f071e6cd1ec9197c77167e8ae572aa967c0a3fc28d8d1cd8087780a97c57595e1f5b7dc8c28daf60176ad8b3d14f509b7f141d8a14bb75792a50dd1546d9 | PO_8536f071e6cd1ec9197c77167 | cae2d77697b806192f2b19633493d859a9b28b2739e84955ba20271849f38cc793e2fffcd2caf5dead6413ec3f9c33cd93dc66008e447d7ced53fa4331be6e06 | CO_cae2d77697b806192f2b19633 | 46badb9bf5880105529e0b0c8eaec3b0672ec1651b7ba15d70c2366f1df2099c505736dc43f8df436db51da3eca2f7994dff09defbe89b22374ea92bc13ffc12 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.212559 | [
[
-0.00197512,
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],
[
0.00197512,
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] | [
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[
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] | false | null | null | null | null | null | 0.551533 | 0.551533 | null | [
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[
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] | [
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],
[
2.0587800000000054,
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 3dec78f0bf5600548ce1374c03d1784d244dbed6d5e7fd5fa2c980d2ee1bff88bbc4d509ecf9495359071e1b3310090730880c38f24662bd7f0e9b897f3b05a9 | PO_3dec78f0bf5600548ce1374c0 | 6126b86840a965ebcb4f1350565ffdb01a48b17a3babf1eeb6de07980ce7842395bf4653d79c7b41681cc8ec6f15539f8aed9fba8cb46cdff1e905ecd81e1235 | CO_6126b86840a965ebcb4f13505 | 6126b86840a965ebcb4f1350565ffdb01a48b17a3babf1eeb6de07980ce7842395bf4653d79c7b41681cc8ec6f15539f8aed9fba8cb46cdff1e905ecd81e1235 | true | ,Sn,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.59439 | [
[
-0.12550339,
-0.1096704,
-0.22159876
],
[
0.12550339,
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]
] | [
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],
[
-0.0435129800016615,
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]
] | false | null | null | null | null | null | 0.277281 | 0.277281 | null | [
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[
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[
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] | [
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],
[
2.60982000000001,
1.0465799999999985,
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]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998945_61"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 1930502df8e5829baa6857375fd52dea642b3706cb522955140a443268275e293efaad76b3ac87fa2be504ffe5c68e9093202a7f07a4b25af18f8cec00c7a37b | PO_1930502df8e5829baa6857375 | f092eecfe923a65e34f030e43496497bb6587e177769cc66619d4b3dfd13ac05caa56cf9d5811487cf5db53c6163103b16e4f5995f3466e82a50c0bbd578cd34 | CO_f092eecfe923a65e34f030e43 | f092eecfe923a65e34f030e43496497bb6587e177769cc66619d4b3dfd13ac05caa56cf9d5811487cf5db53c6163103b16e4f5995f3466e82a50c0bbd578cd34 | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.455375 | [
[
-0.08897845,
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],
[
0.08897845,
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]
] | false | null | null | null | null | null | 0.173227 | 0.173227 | null | [
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
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] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 4d4ae227a0b168a65e774e0ce61d7332b418e309e92b2981c1fbb11ef3714b773c9f57f0a5dee29ac65f26c0e2910a2e6575f56b60a553f7d675f332498a416e | PO_4d4ae227a0b168a65e774e0ce | 74c3d191b02bcca225466c7f1cfe61594b3831040a3b8d778b6a0b02eb1a63d5a0e3ab9cf29afcdc97adc1a7fc28872f37bcd7ce6c0150538a437ab127c50f7e | CO_74c3d191b02bcca225466c7f1 | 74c3d191b02bcca225466c7f1cfe61594b3831040a3b8d778b6a0b02eb1a63d5a0e3ab9cf29afcdc97adc1a7fc28872f37bcd7ce6c0150538a437ab127c50f7e | true | ,Y,Zr, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.235222 | [
[
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],
[
-0.3170329,
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]
] | [
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],
[
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]
] | false | null | null | null | null | null | 0.326339 | 0.326339 | null | [
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[
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],
[
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] | [
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],
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]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
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] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ed34a577d4ba601f88f3dbe300c09f027b77acf0a3d141462329c1124049919b202e205e0c2a60f171a502b4ef610f475f6cd2d9627fe4dc4032e21bc462d5d3 | PO_ed34a577d4ba601f88f3dbe30 | 9942273150c4b86130a20748235956ffabef29f77448d07d9656e13cc775f07c9764320af4645a6d09750f47650fa2d82310d1ecd0d02124b6c4ace0e920611e | CO_9942273150c4b86130a207482 | 9942273150c4b86130a20748235956ffabef29f77448d07d9656e13cc775f07c9764320af4645a6d09750f47650fa2d82310d1ecd0d02124b6c4ace0e920611e | true | ,Y,Zr, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.775949 | [
[
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0.08974348,
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],
[
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] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998945_52"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 614c60db11ad2f3acf6409aebe90f088739e25f9172df6dbd92985a44591a3908da5d56d4c202d3ed499c20c53e1cfab2ffa15b0e0ec841137c22d83dccb87c0 | PO_614c60db11ad2f3acf6409aeb | d9e927bf86ec3f29ebef13639f428b33fca3947bf4dc3e3d64f60f39443e9be0d90b9d10f5df37646e839b4b16937e71cae582532b855cdfdcc270546db9d09b | CO_d9e927bf86ec3f29ebef13639 | 96bf5718ab505934018d7116116f7792f84ac08340cbe21ac1726116285227aedebbb3e14bfd4a7c334db6e3a7a362e88354ad348e787f1e45dfc0140795a35c | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.818593 | [
[
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[
0.10929649,
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] | false | null | null | null | null | null | 0.23684 | 0.23684 | null | [
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] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
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] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.452737 | [
[
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],
[
0.05246093,
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] | [
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] | false | null | null | null | null | null | 0.23305 | 0.23305 | null | [
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[
1.9757999999999942,
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]
] | [
true,
true,
true
] | YZr | YZr | AB | [
"Y",
"Zr"
] | [
0.5,
0.5
] | [
39,
40
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971933_9"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | fee1c7c328872564e39b516239d407093fda12b35d435f1c6d1959855dd0ccddf77d202cd4053d2a29f74fc0497424e7e443e501c6f54f94a5540a25e228d2ae | PO_fee1c7c328872564e39b51623 | e752e5c7b2d8df527abc9e181b5b4e1cb750523b8b9a0c78bc84fd80209990182c7e9a5a39310f05812d420b5e6480d5ba869363112e8ba3952be934a1866c82 | CO_e752e5c7b2d8df527abc9e181 | e752e5c7b2d8df527abc9e181b5b4e1cb750523b8b9a0c78bc84fd80209990182c7e9a5a39310f05812d420b5e6480d5ba869363112e8ba3952be934a1866c82 | true | ,Y,Zr, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.816004 | [
[
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],
[
-0.4266491,
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[
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] | false | null | null | null | null | null | 0.728998 | 0.728998 | null | [
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] | [
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] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998945_44"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | a8f9c8b23e862b00cf51a98668aa17ea69d3b9ee64c0b313f1ba2726315c5269e26629a501cadc8d0ecd306e9e04235c8b1819458596fbe14d12cacd1b5efa72 | PO_a8f9c8b23e862b00cf51a9866 | a45229e6888902d6c4cd3ca5edcc853a22919c5b23acabc53d917fbab0e81058e18ed5721795a4aa4149442441c8c4b8a99df33d00557db23cf879561072c284 | CO_a45229e6888902d6c4cd3ca5e | 205f6d128b49da3801bbc1e9ae7c83db230cb8468c362bc3139f8a0d3ad9d905ef30f831d2e65d9d1abec5774214e67b23076eb487e501feccc18aa387918a01 | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.680644 | [
[
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[
0.54494868,
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[
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] | false | null | null | null | null | null | 0.616843 | 0.616843 | null | [
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] | [
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[
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] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998945_40"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 6150d36dd3e91e32b519473c22166e0606cc5c139a70aa507bdfc8937cba0895a123b6dc74491c6280b5cc7c51116ce0eb992047d4683e9312b24de3f0d48f9e | PO_6150d36dd3e91e32b519473c2 | 5e528feddebefe6a508093d5f45335f2731e5791af4d3c67ddf28337cf78f313f1d35193ae774a7a08b4727e5092665f55d96858cf597eb0fe3021f6f5e2d07f | CO_5e528feddebefe6a508093d5f | 7570fb93fa27467df36403713808268f71509fd9d60656cb8fd8e80355da3065325980811f36c08a41a47adf6533fc018cf84b1718c3624ed2ed5ab45f4bdda9 | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.77688 | [
[
-0.46033323,
0.58777338,
-0.37598089
],
[
0.46033323,
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] | [
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[
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] | false | null | null | null | null | null | 0.83591 | 0.83591 | null | [
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[
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] | [
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[
0.24216164416710734,
0.12848907918582453,
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]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998945_42"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ac6ad4aebafd99edd2a60a750e824500d18cf2e0b5b21b5eacc7b31b73207ab4f4e83f62f0588c86ee681f1d80bfff95b959b9487c52ec3ca5fa2d35e5d17b9c | PO_ac6ad4aebafd99edd2a60a750 | 95f7319e82f51c69d8db5a0e6ee4b4cc98034241f79912b1d5d67c90a512eba73ed1438c35e7c234821841891b32061aaa38678281eb801e37ee716751d11baa | CO_95f7319e82f51c69d8db5a0e6 | ae00923d10dfe9dc7edf80c52763a4945f3a387524f0e61460eb03cdc03bcdfeafd0f207070c2f814da65cbb3263831c06f62a27cdb8284a84379c990f796cdb | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.362295 | [
[
0.15812235,
-0.00594312,
0.43007798
],
[
-0.15812235,
0.00594312,
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] | [
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[
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]
] | false | null | null | null | null | null | 0.458263 | 0.458263 | null | [
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0,
0
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0
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[
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] | [
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],
[
0.7021599999999889,
0.555051999999991,
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]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 4eee3e4978c8cea0f6a4e69323765f74359e035ce68b30a7d090b5b9b604ba9c9ce7427c078473e0aee96f38be473ebf8be601d3c7f213c8acd6e63d154b175a | PO_4eee3e4978c8cea0f6a4e6932 | ccfc1d93651bd58213797cacc07e3a665a06d170b223824b02e1f87792ae0ed5cb763a1ae022aeb47101046d44bfb23940d78cac638234b60f81d7792ca8ff9f | CO_ccfc1d93651bd58213797cacc | dd9013f407a93e5e29aecf0ead3b9b89556e89abfee74e8b5e57f6548209a9fe888c9c071ec3d43b6a409b006c923b0ce87f7ae5320592b199fa397e7f610a70 | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -25.276853 | [
[
-0.23545337,
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-0.31596087
],
[
0.23545337,
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] | [
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],
[
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]
] | false | null | null | null | null | null | 0.633289 | 0.633289 | null | [
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[
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0
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[
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] | [
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],
[
1.7221606180589881,
0.9687138438509317,
3.7142947512946876
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 53398f41d5ea0d35494e1ed6afe3a9c40d14783ce885f3f83188b51f840d57b357e364fc118fa91b73ec1827a3a7a44e9e36ad9d16a0a512f0287378f3094c6e | PO_53398f41d5ea0d35494e1ed6a | dcb3f3ae9655785dcf77c560ef1831ad4a4d502481894f9a182c3bad2939d6fe9cf0e360ceb0bccab3736b985785c0d2743801bde44f7b936acab72b6d92627c | CO_dcb3f3ae9655785dcf77c560e | dcb3f3ae9655785dcf77c560ef1831ad4a4d502481894f9a182c3bad2939d6fe9cf0e360ceb0bccab3736b985785c0d2743801bde44f7b936acab72b6d92627c | true | ,Ni,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.175797 | [
[
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0.0864326
],
[
-0.16741771,
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] | [
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[
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]
] | false | null | null | null | null | null | 0.239546 | 0.239546 | null | [
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0,
0
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[
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0
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[
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] | [
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],
[
1.1757699999999995,
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]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 6c693fb99e50519c2fccb8a14485c5b4ee261d1e073a58950346b086792d904670ceb3c088011e39472630162d4b84589a0137397ccf4929f0bf39bb58507a70 | PO_6c693fb99e50519c2fccb8a14 | 176d6d93a93c25143e69e33b488227529b4d53fbdb868f54a6942849faab32ac15eca0b6dd12c1331b15aaa8b1d781cfd3b4b07e661b18df6c08f4eb4c6c3ef3 | CO_176d6d93a93c25143e69e33b4 | 176d6d93a93c25143e69e33b488227529b4d53fbdb868f54a6942849faab32ac15eca0b6dd12c1331b15aaa8b1d781cfd3b4b07e661b18df6c08f4eb4c6c3ef3 | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.457206 | [
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] | [
true,
true,
true
] | NiTi | NiTi | AB | [
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] | [
22,
28
] | 2 | 2 | 3 | [
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1,
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] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.953339 | [
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] | [
true,
true,
true
] | GaU | GaU | AB | [
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.947027 | [
[
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[
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] | false | null | null | null | null | null | 1.355052 | 1.355052 | null | [
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[
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] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
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] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.699018 | [
[
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[
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] | false | null | null | null | null | null | 0.179753 | 0.179753 | null | [
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] | [
true,
true,
true
] | GaU | GaU | AB | [
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.244309 | [
[
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[
0.63440695,
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] | [
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] | false | null | null | null | null | null | 0.816095 | 0.816095 | null | [
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] | [
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | e74bea4696d21194f90a620018e256117050765bb0cc76d6943cb5f6c6b17db42c4df99b40c73c5175586fa483d804f31f016150c2e92556a999e0d5ddd6c56e | PO_e74bea4696d21194f90a62001 | 6c6f1c5d56efcb90e8a6cc03e38b53cb3f5901fe7d0216cf53ce95f6ffa79ada62229ae57ca4db591be30cf206d92be8dc4a4c8774f1d9b0540996379530f928 | CO_6c6f1c5d56efcb90e8a6cc03e | 6c6f1c5d56efcb90e8a6cc03e38b53cb3f5901fe7d0216cf53ce95f6ffa79ada62229ae57ca4db591be30cf206d92be8dc4a4c8774f1d9b0540996379530f928 | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.540155 | [
[
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[
-0.05513641,
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] | false | null | null | null | null | null | 0.103158 | 0.103158 | null | [
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] | [
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] | [
true,
true,
true
] | GaU | GaU | AB | [
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.640838 | [
[
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[
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] | false | null | null | null | null | null | 0.37651 | 0.37651 | null | [
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] | [
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] | [
true,
true,
true
] | GaU | GaU | AB | [
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 2b38d064abd31ce797fbdf80337c44baca7ae9be673ce5a571b44f1c3a15c0d9ec60cd71001fd4cd0b86268e97901e876d28fcc58d9e0cd1b6d0d746874d0249 | PO_2b38d064abd31ce797fbdf803 | 8fc1b1bdfad525f23de2ad51cb9fd44e237c74fd8cbdb0f52b1d0f96909661dff76af7dbd49d52efdfa1bf297947942d2fffb50b5cf8f95bd7b5b6e0696450c3 | CO_8fc1b1bdfad525f23de2ad51c | 249399ebe5e89522e3269f53a01ff6349d846ef05744737c05f509c44de414d6fef4edd25117125c73f14f02549d6038d9ffb2372b01a07f1109c2bd105815f2 | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.47881 | [
[
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],
[
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] | [
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] | false | null | null | null | null | null | 0.683985 | 0.683985 | null | [
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[
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] | [
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[
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]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
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] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.294856 | [
[
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],
[
0.37972047,
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] | [
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[
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]
] | false | null | null | null | null | null | 0.698976 | 0.698976 | null | [
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[
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] | [
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[
1.175949999999999,
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] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998908_26"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | e520b8bfee0ade454d83d6c65c4456d7d4f7373babc14b18c30058f47eef158f1a1290ec73878a3a86a2b7ab3f1c5e56ce4323e64b4dc819b42cc86821b6b1c8 | PO_e520b8bfee0ade454d83d6c65 | 92e9bcd28fffca875ffc6f13d8e5610437a41cad4aac2a6d1b5368d10e133b29fd9c8c55300f217d57fb615f55d0e925253906382ffe4ece35d75fdc77e20f35 | CO_92e9bcd28fffca875ffc6f13d | 07478641ce3eb132d6e9c52c76de29aa2074c610bbdf8b792d422f90938afc7c2c23557a9f94f5dc238ac71dcbae37b11784ee6087ed869d725ebb1b9166b2a1 | true | ,N,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.186774 | [
[
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0.5401696,
-0.39969407
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[
0.01655593,
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] | false | null | null | null | null | null | 0.67217 | 0.67217 | null | [
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[
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.108386 | [
[
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],
[
0.1623934,
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] | false | null | null | null | null | null | 0.233971 | 0.233971 | null | [
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[
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] | [
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[
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] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
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] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.772563 | [
[
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],
[
0.14597812,
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[
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] | false | null | null | null | null | null | 0.76473 | 0.76473 | null | [
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[
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] | [
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[
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 0ec350349152baf5793d91edebee3bf5098e39c4816e28bea0c943226560751392029e0f98b630e1b2dc5ceb3d7cca302f0da5cb98faf8fe9f34e4f7c83a7257 | PO_0ec350349152baf5793d91ede | 273850c7ed605f5036e0ff345b9b699aa9855592ff3e5fcae8d310326359cb50519b7ae1a744a52e03271e09e0f7a4e8e5ca06bb1f6e4cf6f642f220420ec2ed | CO_273850c7ed605f5036e0ff345 | 273850c7ed605f5036e0ff345b9b699aa9855592ff3e5fcae8d310326359cb50519b7ae1a744a52e03271e09e0f7a4e8e5ca06bb1f6e4cf6f642f220420ec2ed | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.199527 | [
[
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],
[
-0.18720338,
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] | [
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[
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] | false | null | null | null | null | null | 0.948812 | 0.948812 | null | [
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[
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] | [
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],
[
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971875_4"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8e820e201a11cc5445323457e45b512746e3e1dc1e2fc55303e8d038d81848ad02133f0af7c21a086bf24de9bd092a857b91cfc12b713b55bf846a2ffcc40b8e | PO_8e820e201a11cc5445323457e | a196680ff159125abca89e42fc268766bb7c0cb0587af40eedb40b0dcd6a9cc8b74c7f72412cfc24bcc22d2406b135de14bdfa378c22f8e15c70454f02e72176 | CO_a196680ff159125abca89e42f | a196680ff159125abca89e42fc268766bb7c0cb0587af40eedb40b0dcd6a9cc8b74c7f72412cfc24bcc22d2406b135de14bdfa378c22f8e15c70454f02e72176 | true | ,Ga,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.484971 | [
[
-0.45788353,
0.08833676,
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],
[
0.45788353,
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] | [
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[
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]
] | false | null | null | null | null | null | 0.478411 | 0.478411 | null | [
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],
[
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] | [
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],
[
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]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ad65b1cbd885cf6877bb3e975d9603c9cbfe545c4cf393d0cf8b5dee83ffaab881fb51903570e61e1317e3a33388348e34232fa6bf58544cf2a1b4f508382b00 | PO_ad65b1cbd885cf6877bb3e975 | 1505e2425c732ae4994832a0630dac925a4386fb9c5d404504bce3880f26c2e10da462c8bea0de9aa601ce262e7e3e51f09c706c470739dc15c07fe2cdddedd4 | CO_1505e2425c732ae4994832a06 | 1505e2425c732ae4994832a0630dac925a4386fb9c5d404504bce3880f26c2e10da462c8bea0de9aa601ce262e7e3e51f09c706c470739dc15c07fe2cdddedd4 | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.348228 | [
[
0.37690657,
-0.91859402,
-0.1006316
],
[
-0.37690657,
0.91859402,
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]
] | [
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],
[
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]
] | false | null | null | null | null | null | 0.997998 | 0.997998 | null | [
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0,
0
],
[
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0
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[
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] | [
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],
[
0.6591389999999965,
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]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
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] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 07ea43bd855c4e262fc77280811a2c70b2452a00d39af9ff7c1efb37c50f4fb760900a15bdf333e8f14457e9ae531121860b389a776fafefe65b154175464c66 | PO_07ea43bd855c4e262fc772808 | 8adbcd22e94674ec089a9823bfd339a88a5cb89c6e69bc1991b6e1ae784ce2aa2cfb1bedc960305b5f9005552e3ea5f3b43c51f6ade5be95a373edbd1e0a756c | CO_8adbcd22e94674ec089a9823b | bf65fceca9c902a205a3f35efd5736587ae614c3d8876109374abd02cfc4e849288a1997bac9929fc87bdd13cead5406f3be13424a1546b6d0ef997f1b58624f | true | ,N,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -51.379713 | [
[
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1.17227993
],
[
-0.84456133,
0.14374037,
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]
] | [
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[
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]
] | false | null | null | null | null | null | 1.451959 | 1.451959 | null | [
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0,
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[
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0
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ae05837b667726911ab4fe81fe724ad80937535d2f54b85f824e5fce3da12b8e8983b48be766ad5fc2c807cced1a63d019c84f0c1521b864054cea4f04b88892 | PO_ae05837b667726911ab4fe81f | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | CO_7e3ada2edd6d811fc9c4509cc | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.069162 | [
[
-0.30814629,
-0.55550287,
-0.67318474
],
[
0.30814629,
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]
] | [
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[
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],
[
-0.023287254167627412,
0.016286867684394562,
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]
] | false | null | null | null | null | null | 0.925589 | 0.925589 | null | [
[
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0,
0
],
[
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12.22764509238517,
0
],
[
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]
] | [
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1.364920000000001
],
[
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3.069950000000043,
0.7170529999999948
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f5edbc89bdf78071ca731854e19554869d832f9d0f795c732f0bcbb51dfccc0ead6e99b1ac7fc5fb8a5fc7417c36b27d2d31314eb69e6dd50d8657ee8871ec64 | PO_f5edbc89bdf78071ca731854e | a10c15cb77f2ea1d28e56b613287a66061954db8d0c03eb8620a27cb256e0641b0878691eca3ce383a5499334f7011478dcba0e350a0e7724b76cfe7cea4cc02 | CO_a10c15cb77f2ea1d28e56b613 | f7dfa53b41c6d028751785a6802ee2e5da67c0b09721fb6fe0aa29516cd0aa099f0ac5c0e322fac20110562b70fa11db6342b3b25a11e557a54302c152db940b | true | ,Ga,P, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -18.85195 | [
[
-0.15309078,
0.17922566,
-0.01772612
],
[
0.15309078,
-0.17922566,
0.01772612
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] | [
[
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],
[
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0.0030548097672004177
],
[
-0.0019422793714504315,
0.0030548097672004177,
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]
] | false | null | null | null | null | null | 0.236374 | 0.236374 | null | [
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0,
0
],
[
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31.528487447506507,
0
],
[
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2.1515138876107454
]
] | [
[
2.0471799999999933,
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2.051089999999996
],
[
3.0462100000000016,
8.21391999999991,
1.2288400000000046
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971648_23"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f95da58787cfc3eb984839280e002ece379ee57bb4534105a3a03284db050a6c6d367deb283e5d9a5391ae1595a002110d0aa051a035d0f73103a56309980267 | PO_f95da58787cfc3eb984839280 | 96aacf2ceecd843c0c3a95f21edf2252fa4bbfff0ec48e38a803773afab952c832d686c7fdd6d55ea77e0851e8c26422b89b6cb360aefec3a825a8f0805f8486 | CO_96aacf2ceecd843c0c3a95f21 | 96aacf2ceecd843c0c3a95f21edf2252fa4bbfff0ec48e38a803773afab952c832d686c7fdd6d55ea77e0851e8c26422b89b6cb360aefec3a825a8f0805f8486 | true | ,Ga,P, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.992674 | [
[
-0.94254774,
0.11381404,
0.36203326
],
[
0.94254774,
-0.11381404,
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]
] | [
[
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],
[
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],
[
0.02897206612390983,
0.009023849937830775,
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]
] | false | null | null | null | null | null | 1.01608 | 1.01608 | null | [
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0,
0
],
[
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0
],
[
-1.5811083465516165,
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]
] | [
[
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0.6860509999999902
],
[
2.4091200000000126,
1.309199999999997,
1.4941599999999906
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998903_4"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 7e86a1026eb5c0e0ea9dd4b91034d2658149bc086b8353037e341740f3f62cd576e6491f8369498c4fc29902a5c024e2b4113c4eb8c248e327656d410aa44e3c | PO_7e86a1026eb5c0e0ea9dd4b91 | ba85c73854b9e87d82025d419df3220cd68d45f6ac4901f251b5b3887a4ae1fe93e8cbf7e08c778498a0111721c621fe535b07e35cdf63fd6623dec1546e2801 | CO_ba85c73854b9e87d82025d419 | a1003a0d31063e645437295a8ce37adf4fc9add8f96fde425a237c532ff028a6280018e9041202ddf8ecbb96e55d12466eb6e9cade6b194ca013affeb39a8cdb | true | ,N,Ti, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.111294 | [
[
-0.36059775,
0.26553376,
-0.28426993
],
[
0.36059775,
-0.26553376,
0.28426993
]
] | [
[
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],
[
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],
[
-0.005638618728245519,
0.0033999866801701366,
-0.0006011885128613656
]
] | false | null | null | null | null | null | 0.530423 | 0.530423 | null | [
[
5.1817355797798985,
0,
0
],
[
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11.349371588247942,
0
],
[
1.165935856740368,
-1.0554478330438881,
1.8297578314333234
]
] | [
[
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1.7222600000000057
],
[
0.6865929999999871,
3.2048699999999997,
1.6922200000000027
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971648_17"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | b917f481afd498a9f5c54ac737c543a9c5adf5b869bed78f65e53d2d9ebc6c0e58ad5378b8876d12aa7e3881bb2ace3344c9898ffe4e29992fdae8a7d1081bbb | PO_b917f481afd498a9f5c54ac73 | 2cac67659d615af87ac2bfbb62df8c928b625f227226c5bf8751bd8c0d5dd1b619dd100668f4d8d5ab433497e3b83f579e2812b64a28593ebfd164ade861486d | CO_2cac67659d615af87ac2bfbb6 | f74a5c5b772e4e2bcdac925aa46dcc7b32f03b8ddefbe6686a433ca93ae89b288d0fcd7df7513158ca411aaddadf60c9c927b2191814fed6513d416cbf4e32c3 | true | ,Ga,P, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -83.089478 | [
[
0.011809,
0.26114156,
-0.57472958
],
[
-0.011809,
-0.26114156,
0.57472958
]
] | [
[
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],
[
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],
[
-0.03573463114285883,
0.00875545550839185,
0.043807118871173084
]
] | false | null | null | null | null | null | 0.631386 | 0.631386 | null | [
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0,
0
],
[
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0
],
[
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0.0401634256609978,
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]
] | [
[
2.1553169269970587,
3.228749999999992,
3.1957699999999996
],
[
0.7593799999999887,
1.8777799999999962,
1.6038500000000075
]
] | [
true,
true,
true
] | CTh | CTh | AB | [
"C",
"Th"
] | [
0.5,
0.5
] | [
90,
6
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998901_6"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | fe36b2bf04e6fc8b0abd1ae6bd270f8417a0ca33da48c04acbf08734d8bf1e79897dd30110cc2ae5f8b2266447266031a7305cb2f7e1bfb2b60e190c64e066f5 | PO_fe36b2bf04e6fc8b0abd1ae6b | 04960ce5f3eae21f552a2046c9489445a08176bcbd0d75f589decb43decf158ad2766fe8e47df4b11a497cee5844397aa2eb1be131ab43d246bc9bf311032cf1 | CO_04960ce5f3eae21f552a2046c | 4e13c041879ccc0e546b07fcce14165ce59779b461f0d3139c0e7a68e59d62da8ef3b8a6ecd7e8e4eb367a894caac8e99cd4ab9756e468b817c1482212cef824 | true | ,C,Th, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.708677 | [
[
-0.08933942,
-0.37447973,
0.18131145
],
[
0.08933942,
0.37447973,
-0.18131145
]
] | [
[
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],
[
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],
[
0.013547172289383591,
-0.015104262455107223,
-0.05373832605734151
]
] | false | null | null | null | null | null | 0.425547 | 0.425547 | null | [
[
3.774025500315161,
0,
0
],
[
1.7079295897118252,
3.3329777611860516,
0
],
[
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1.4396307102815717,
3.2696167345792126
]
] | [
[
2.082116542353892,
1.4342427702815594,
3.1965141345792114
],
[
5.582040000000006,
3.4650999999999983,
2.3239700000000014
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_7870_16"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8458394d3a852ff1d2f02a5a83d5c9c6164cdedf63a31ddbcb5867829b1acf58e0e11da0935fe44bcab03ca94c7cfb88fe19db1d367691ff7a40410cd1fa5298 | PO_8458394d3a852ff1d2f02a5a8 | dabb74e96f2def09b6c3bf600477748bd55f4149f46ebe5c3766a3621731fefdd885fa66a07b0db8a451d2dc76141454226e9c440a6db90f8de6ee71908aaac6 | CO_dabb74e96f2def09b6c3bf600 | dabb74e96f2def09b6c3bf600477748bd55f4149f46ebe5c3766a3621731fefdd885fa66a07b0db8a451d2dc76141454226e9c440a6db90f8de6ee71908aaac6 | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -18.939507 | [
[
-0.06641006,
0.16503366,
0.0661402
],
[
0.06641006,
-0.16503366,
-0.0661402
]
] | [
[
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],
[
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0.00881703163471851,
0.010693146421925372
],
[
-0.009533019937822827,
0.010693146421925372,
0.011366693829864178
]
] | false | null | null | null | null | null | 0.189792 | 0.189792 | null | [
[
6.157117648826748,
0,
0
],
[
-2.302388049846678,
10.731897721520864,
0
],
[
1.4665665672963064,
-1.190985114617063,
1.4249547656398853
]
] | [
[
2.4310934327036833,
5.250425114617089,
0.04691523436011934
],
[
0.20218343270368097,
4.061885114617091,
0.48264523436011414
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971648_13"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | e4cb80fc4241dc4bf875b7c6ddae8cb1dedd38f59e092b949026f8e8e223e1941de48f87b8e63b1bc3dfe00354a0b53f2ffeaa9e5c6908fbda5cc0321a19b60e | PO_e4cb80fc4241dc4bf875b7c6d | cc40e67fc938eec40de90de99ec8c2abf4a4344eb6494b98f0c38076bc53e5239e64a1eea58baeed69dc3045bd73dbe3e2012cccff71502279a90e076fbd2188 | CO_cc40e67fc938eec40de90de99 | 56d8c3e9f9c2abaf5a726c90ac5961e540204c892eda2e817a366fd9f6d4bf235b1549fa2458f3db96cc835cdf73b92da582cc7f01e44e703df15f470fcb33c5 | true | ,Ga,P, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.901586 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012489587964408275,
0,
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],
[
0,
-0.012489587533744146,
-1.3356829529390172e-9
],
[
-1.8911772651426272e-9,
-1.3356829529390172e-9,
-0.01248958665993287
]
] | false | null | null | null | null | null | 0 | 0 | null | [
[
3.812909,
0,
0
],
[
1.906455,
3.302076,
0
],
[
1.906455,
1.100692,
3.113227
]
] | [
[
0,
0,
0
],
[
5.719359999999997,
3.302079999999994,
2.334920000000004
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_7870_0"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | cdac2e54642b3bf349199386f2387a53320c6d28f8580cdd9abb3afdcecb95b49c0da0b25427f82ecebec57e648b317d3199b8f8811f3d8b2bf6912a7d684d99 | PO_cdac2e54642b3bf349199386f | 28d4170e35e549d0cc40a66b75918076802b81770d3c854d2823c7628811ecef837a28c14385db1d8858005bbce75efd8ed82fc4fba112d89d398376ec8f548d | CO_28d4170e35e549d0cc40a66b7 | 28d4170e35e549d0cc40a66b75918076802b81770d3c854d2823c7628811ecef837a28c14385db1d8858005bbce75efd8ed82fc4fba112d89d398376ec8f548d | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.303227 | [
[
-0.24337805,
-0.01042388,
-0.0519246
],
[
0.24337805,
0.01042388,
0.0519246
]
] | [
[
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0.04381893828593308,
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],
[
0.04381893828593308,
-0.051428969172485385,
-0.005528625118482318
],
[
-0.03734041466048086,
-0.005528625118482318,
-0.02637684178595649
]
] | false | null | null | null | null | null | 0.249074 | 0.249074 | null | [
[
3.7767146440431416,
0,
0
],
[
0.6450989007608984,
3.8083938171560816,
0
],
[
-1.4633062397478256,
1.211071367121371,
2.8680923323099927
]
] | [
[
1.3117699999999999,
3.2918199999999898,
0.2079019999999967
],
[
0.7211929999999978,
1.3398799999999906,
1.4349300000000071
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_7870_14"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 169a7bed5e1e60b4ea3dfca479dcf39cb6d4af4fa7836a71bf5f1e3c9ee31612cb8a81a9bf82bad76756271236b8a9d593a96372ea76144f2438fce5bc23044b | PO_169a7bed5e1e60b4ea3dfca47 | 8129dd216575b2868ccc327136d1aca2cdcf245ca2afac39c64db75506bdca188ecd9e48509627874a78e408171775aec30c0c0826eaaa630fd157fd8ddbdd50 | CO_8129dd216575b2868ccc32713 | 0ee12f94fc66b4663eccac12357eae73d254a5ce7d532b024d0d4c69ce1b6da23250491e7b2420c9e1f733d325ad94b3aac819c447b74b778f0e0b7a556d1481 | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.066803 | [
[
0.05423442,
-0.10831983,
0.1290504
],
[
-0.05423442,
0.10831983,
-0.1290504
]
] | [
[
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0.03326622892137012
],
[
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0.024049901184277724
],
[
0.03326622892137012,
0.024049901184277724,
-0.06071360876020592
]
] | false | null | null | null | null | null | 0.176999 | 0.176999 | null | [
[
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0,
0
],
[
0.9724617766664673,
3.1141797662186557,
0
],
[
1.7616946826165572,
0.1252460836825737,
3.241925922526928
]
] | [
[
5.3348429059500875,
0.19700631746392347,
3.1875686225269293
],
[
3.5044300000000024,
1.1844899999999985,
2.268889999999997
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 158f9574311306c0d7fea80bd4f7c7401ce5bb8d584f169592adccd3c687feec77ef53e762b40737ae4100e0df7421b50df151c321b886163229a83be5e0fb49 | PO_158f9574311306c0d7fea80bd | ef8c0fa85cf67c3bb77f64e6629bba70674ac871e7bfe0d777c9ab3d7f92b7950a26ae365f3749bc86bb9692877e885b07895110d4637008d9b8fff081e48c1f | CO_ef8c0fa85cf67c3bb77f64e66 | 854eed100ea5193effd0d472226e702be2093a7ff13d8c328923fc4d423cd4ed43592470e42fab8ad85aa4a65c4a80a1561e52a90869f6b73e49960c6e5e4b1c | true | ,Gd,O, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.923737 | [
[
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1.7534301
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[
0.080887,
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true,
true,
true
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] | [
0.5,
0.5
] | [
43,
7
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1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.016601 | [
[
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[
-0.8020084,
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] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
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] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -89.10044 | [
[
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[
-0.24567553,
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[
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true,
true,
true
] | OU | OU | AB | [
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] | [
0.5,
0.5
] | [
92,
8
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1,
1,
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] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.884985 | [
[
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[
-0.35676517,
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[
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] | false | null | null | null | null | null | 1.209684 | 1.209684 | null | [
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[
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] | [
true,
true,
true
] | NTc | NTc | AB | [
"N",
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] | [
0.5,
0.5
] | [
43,
7
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1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -18.915353 | [
[
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[
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] | false | null | null | null | null | null | 0.457748 | 0.457748 | null | [
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] | [
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[
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] | [
true,
true,
true
] | GaP | GaP | AB | [
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] | [
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0.5
] | [
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15
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1,
1,
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -88.568342 | [
[
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[
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] | false | null | null | null | null | null | 1.279798 | 1.279798 | null | [
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] | [
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] | [
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true,
true
] | OU | OU | AB | [
"O",
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] | [
0.5,
0.5
] | [
92,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.896541 | [
[
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[
-0.04396813,
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] | [
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] | false | null | null | null | null | null | 0.159275 | 0.159275 | null | [
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] | [
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[
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] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
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] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -33.146959 | [
[
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[
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] | false | null | null | null | null | null | 1.084065 | 1.084065 | null | [
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] | [
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[
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] | [
true,
true,
true
] | NTc | NTc | AB | [
"N",
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] | [
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0.5
] | [
43,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.282328 | [
[
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[
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] | false | null | null | null | null | null | 0.591839 | 0.591839 | null | [
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] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 687eecb2aa9a7a34c437e5abeecfcf63e17f771ccb44d7472f8804d2eb4c16ec37f5a0f227cb6fa773d17775f2b15689b62fda064c885565f7286ccc1aafa719 | PO_687eecb2aa9a7a34c437e5abe | b2a9a0aed0c6697c3cac14e22dab6aaec657c95b13bb2049d10f0242d5537543a778e8b84b9df1173586f252b3217f49a317078943ecaf56f017ed1e5c4d80a0 | CO_b2a9a0aed0c6697c3cac14e22 | aec46c695f77870d1e8455e7c8d2e8f2a5e81a8e31cc8d7659b92db8aafc73b8f19cf2cf825ad7cc1fb2939f3c9e9d41daac558af9e1e46f5056696088214e8d | true | ,Ga,P, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -18.987551 | [
[
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true,
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15
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.347037 | [
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true,
true
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1,
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.282208 | [
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[
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] | [
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true,
true
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0.5
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15
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1,
1,
1
] | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -47.260769 | [
[
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[
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[
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[
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] | [
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true,
true
] | SbY | SbY | AB | [
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2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -47.509101 | [
[
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],
[
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[
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]
] | false | null | null | null | null | null | 1.32367 | 1.32367 | null | [
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[
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] | [
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],
[
3.3727700000000054,
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] | [
true,
true,
true
] | SbY | SbY | AB | [
"Sb",
"Y"
] | [
0.5,
0.5
] | [
39,
51
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_998897_15"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 04b78e41ac06b5d8359f9f958be16b718637d1ee482641a8241dfb8ab7f3267655a89198b7e2097dbbca90bbdeb76bb1d896ad9abb7b214565ca3cfc04e007bb | PO_04b78e41ac06b5d8359f9f958 | 17c02b3e52da438ae0f9bc1d5204636573450b7e4a978e0b07d091178b89cfc2d025b86823d928a596b4e5b2238bc3e676272a6d26b86c82c59229701d30c2b1 | CO_17c02b3e52da438ae0f9bc1d5 | 7ef3ea00377af525bcabb21412f1a41e5acaa0b51365a91b7fb446b4f2dd03eb9fd4a8f0641508fbff397f68e9b1ab0e0724237fa3c220feb20bf6f7e2be85b7 | true | ,Sb,Y, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -89.209333 | [
[
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],
[
-0.26124176,
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[
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] | false | null | null | null | null | null | 0.897402 | 0.897402 | null | [
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0
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],
[
1.8675100000000042,
1.5710499999999987,
1.0476700000000019
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] | [
true,
true,
true
] | OU | OU | AB | [
"O",
"U"
] | [
0.5,
0.5
] | [
92,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_7830_14"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP r2SCAN meta-GGA functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 26b28ad7c379ac5e85f603bb1487b93aee6a707bc311f1ef2ee16a01293d576e1882b24fdd55e26b5994464e73f89b995804b7f76a732ebc990eb5905b554c80 | PO_26b28ad7c379ac5e85f603bb1 | ef4f06402ce385d1d4aa5fb6a51201112f291f92cf3283a3ce3dbc0f7abd4dd115850bf5053871bde72542263853713b9ebd0e649f6e8a5e7691fb56bcf5cce8 | CO_ef4f06402ce385d1d4aa5fb6a | ef4f06402ce385d1d4aa5fb6a51201112f291f92cf3283a3ce3dbc0f7abd4dd115850bf5053871bde72542263853713b9ebd0e649f6e8a5e7691fb56bcf5cce8 | true | ,O,U, | true |
2026-04-08T14:16:17 | DS_q1zgft23gdbl_0 | 1 | VASP 6.4.x | DFT-R2SCAN | -20.079362 | [
[
0,
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0
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[
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] | [
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[
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[
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0,
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] | false | null | null | null | null | null | 0 | 0 | null | [
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[
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[
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] | [
[
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0,
2.625190000000017
],
[
0,
0,
0
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-RSCAN-2025.1__matpes-20240214_971631_0"
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End of preview. Expand in Data Studio
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-RSCAN-2025.1. ColabFit, 2025. https://doi.org/None
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-RSCAN-2025.1. ColabFit, 2025. https://doi.org/NoneThis 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_q1zgft23gdbl_0
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https://materials.colabfit.org
Dataset Name
MatPES-RSCAN-2025.1
Description
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 r2SCAN release contains structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the r2SCAN meta-GGA functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the PBE functional (MatPES-PBE-2025.1).
Dataset authors
Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong
Publication
https://doi.org/10.48550/arXiv.2503.04070
Original data link
License
BSD-3-Clause
Number of unique molecular configurations
387856
Number of atoms
3059679
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
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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