property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-04-27 17:51:06 2026-04-27 18:01:41 | 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 0 19.5 | electronic_band_gap_type stringclasses 1
value | formation_energy float64 -147.76 154 ⌀ | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 0 814 | mean_force_norm float64 0 113 | energy_above_hull float64 | configuration_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | structure_hash stringlengths 128 128 | 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 stringlengths 862 915 | has_forces bool 1
class | has_stress bool 1
class | element_filter stringlengths 3 22 |
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PO_69520f74d4dfd3864ef66a578 | 69520f74d4dfd3864ef66a57896291b63572d0f15efd73cb934c20e8db8d47d9bd28006a9740ed5e039337b9d0061af39c33d4141ceb7876fde7f9498c5eae9b | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.832872 | [
[
0.52931582,
0.11320229,
0.33051735
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[
-0.52931582,
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0.027602849077848685,
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] | false | 0 | unknown | null | null | null | 0.634217 | 0.634217 | null | CO_a8fa268a4b2d1108e4a5ed6b2 | a8fa268a4b2d1108e4a5ed6b26c68a1855313b790c5aea6a53d083a26fc221e6b199842c80072a83882b27b8f30084760b6cfef984b4437b050085c0f2cc2739 | a8fa268a4b2d1108e4a5ed6b26c68a1855313b790c5aea6a53d083a26fc221e6b199842c80072a83882b27b8f30084760b6cfef984b4437b050085c0f2cc2739 | [
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],
[
4.446599999999986,
3.395799999999987,
1.9113999999999955
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999485_2"
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PO_4822a7d011d901aae03a4d4c4 | 4822a7d011d901aae03a4d4c40c310eefe94a0aeeb7556ed5b8f3d2b4ad286da3b14557a1dbf2b23b3cde0d84e8ec23b3aaf6ee24213b1dd4ce3f28f67ddbea4 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.680919 | [
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1.3513129131213726,
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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-R2SCAN-2025.2__matpes-20240214_999484_70"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_45d136cf28ab0177e6095b31b | 45d136cf28ab0177e6095b31bd5a748559061dd1b752c64fb06fc335e7c8acb289ab7d93fb697798b55b3c72b426ccb528c97adde391088daa97a4980c7c5eff | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.384422 | [
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[
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0.011348623749684416
]
] | false | 0 | unknown | null | null | null | 0.877218 | 0.877218 | null | CO_9e1e06a25bc7ebe842e0f122a | 9e1e06a25bc7ebe842e0f122ae089c2e24adcf6b5c7bf01cd29c4c8a884c98bb7f868a24953454f49b39fdef19eca1d6319524e43b04ae845aac5fd7133cbed4 | fe51e7c3992c663b6482e61b5405db8fe59c0e2fac71bc7269ced1bd8d187d7262ba790aa858c66aa9557414fdcd6a1c0fc6154dd5a2d7455a16e94742b32378 | [
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true,
true,
true
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"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999484_47"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_d055a95b12c30e262d9ce6de2 | d055a95b12c30e262d9ce6de29acdabe963c105ce13445e601abed7ea35fabe6d6aad27ef2e114f44f0eb82ceea64317e3aea78b1eda7b202d2e849468bbaac7 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.967042 | [
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[
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0.0087205977784294,
0.009332683959983048,
0.015768298227560807
]
] | false | 0 | unknown | null | null | null | 0.31175 | 0.31175 | null | CO_dc48ad3ac7162a2baef493689 | dc48ad3ac7162a2baef49368966c1f6dee01de98ed9758632a4fc868f2fd5a29130cdba0e2923b0995918ed24944b29d15a23535b138885e9fa986198eded7a1 | 42c4f24f3bb0d4910d81ca7e92d56a6bacede3f30e1417deaa185e71b07039d2d13306294f63ec9aea3714b8810e3f5cc10d2aa0e4b21e0efb8ca8d914ca8b5c | [
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[
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true,
true,
true
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"Ti",
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] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999484_26"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_3be89c9d907ad6d0f74062bd6 | 3be89c9d907ad6d0f74062bd67ab272737e379c00cc6651a32d95c8a14eae78dddb8248c76041511a3c434227f2caaecc5e5b09b683f1ffb65c25c84d5f9e94c | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.691182 | [
[
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],
[
-0.45595495,
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0.34090204
]
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[
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],
[
0.003495896131104,
-0.01078852416493831,
0.027109979584093554
]
] | false | 0 | unknown | null | null | null | 0.56989 | 0.56989 | null | CO_a888f0c9ea625ea16585ee40a | a888f0c9ea625ea16585ee40ab0e3f5e04d42bf2547103373f369affccdb999f3b5a4729aaf6fd0e70a665fd99ea3dc68c6caafa10b65f11870829fa3c061df0 | a888f0c9ea625ea16585ee40ab0e3f5e04d42bf2547103373f369affccdb999f3b5a4729aaf6fd0e70a665fd99ea3dc68c6caafa10b65f11870829fa3c061df0 | [
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[
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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-R2SCAN-2025.2__matpes-20240214_999484_13"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_8608cce47ade70639f81db5c4 | 8608cce47ade70639f81db5c44a44f1b11ad1a1a26894d0c710474fab574b9c6d221e5e37040facd62ecf31128802c87d1dd0fa4bdaf5cb031dd77cc7d11ba1a | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.912598 | [
[
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0.00286051,
0.6064784
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[
0.56771667,
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0.014997962720240938,
0.008761354265044086,
0.028658139548356096
]
] | false | 0 | unknown | null | null | null | 0.830738 | 0.830738 | null | CO_ea97741132563659a1cff09c3 | ea97741132563659a1cff09c393da3a52670af361523bb70af910d89f146a1239ec94e3a277574751d808556f953b01755e941ca7105773e4e818911af7501c5 | 33c3cbad6ae91c21a2e6dd7ff48e1353799e7a5c7a0776f25d6f67ef28f567d25bd7e31c7e261beea178f728cd0e034d62bd31b360a0530d3c305c6060cb85ea | [
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[
-1.2577676895683518,
11.954901981822932,
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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-R2SCAN-2025.2__matpes-20240214_999484_11"
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PO_1f4a7fdebcb45d48355ebc932 | 1f4a7fdebcb45d48355ebc932f0dd0bc74313381f6ae706976a09907449dc79a514887508d2d5fde4437fccbc1ef69905a0317c5fc58bb016524d55e4df7b7c1 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -32.260279 | [
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true,
true,
true
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"Ti",
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0.5,
0.5
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39,
22
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1,
1,
1
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PO_bdc73c2d85e508ad66f657fb2 | bdc73c2d85e508ad66f657fb2a25b40d2bf971a1ce4a92772ae2d7a52789540467277537f9d11ce1c3155c2a6a513eec753d0c1c60b9911e9198139340bcb9b8 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.319459 | [
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] | false | 0 | unknown | null | null | null | 2.216773 | 2.216773 | null | CO_f1358d6e652a11d5173dbf039 | f1358d6e652a11d5173dbf0397a3fbac34c2604234057905b35574c912812a72d976a30cf9a8b4833e7fdabebed035df431b9f5d93b4369f4ecc0f960658a3de | e60d4e6faa505e9d60b96e73254936ac7b37865b9dbb813ab86358a0d2775bc893b7b3e19f5b968aec60bd3e5874b51a795beaa693e4c41494d21528851d3bec | [
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[
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],
[
1.3915858854035235,
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2.4703642752339006
]
] | [
[
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2.331989999999998
],
[
1.0084400000000049,
0.4551260000000061,
1.0356999999999916
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_52"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_482886162c280de0d50aa6575 | 482886162c280de0d50aa65755d9aba2c70223babde959eb080aaba3a04e39da717ee359540cfc5bfdd9fedd5aea1b2511d93a46884c50ccfd5bd124c2fa551c | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.641955 | [
[
-0.96707636,
0.2767961,
-0.50052823
],
[
0.96707636,
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0.50052823
]
] | [
[
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[
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0.03630590769134758
],
[
-0.08616404842499122,
0.03630590769134758,
-0.06162512254778747
]
] | false | 0 | unknown | null | null | null | 1.123557 | 1.123557 | null | CO_43cdcefe3697fe8eed6aa9ec1 | 43cdcefe3697fe8eed6aa9ec158a88415fcefdbaa37a19c68946cab91f3b81ef72f95b6b2604d8706a078c3ee4f3a37acf9a96438725053dcb1f7ef1340fde4e | a5f430aaed18e77c9263c8c35b65514af97c5b3e83f8a390e46e7bed5fb2158d3b477044edcc41db8c8100ec2f6fc914e5e9662ff9665fddfb7495dfa79396d4 | [
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0
],
[
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2.603305325610684
]
] | [
[
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2.1837300000000064
],
[
0.5207950000000141,
0.504593000000003,
0.2507769999999936
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_47"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_8ee8a59abde6b231d9281f170 | 8ee8a59abde6b231d9281f1703aa350a95b6d84e672ec35abce88d6855ef59b8fa28236a30fb61e94e75aae6e5f6d95dd1ac0290418ecfa83fcf15cd1d15efb4 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.723055 | [
[
-0.10336569,
-0.26029711,
-0.1929714
],
[
0.10336569,
0.26029711,
0.1929714
]
] | [
[
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[
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],
[
-0.021886606079978072,
0.0290830714573363,
-0.09818277382642981
]
] | false | 0 | unknown | null | null | null | 0.340113 | 0.340113 | null | CO_0e4d0a6a98c418fb9087fc8d0 | 0e4d0a6a98c418fb9087fc8d0eae12ed8f10d50af12037825900a3b011a3e953f1a4252eeb1c78ddeb47e4392ad5d15b6963bc9022c97afabed4891b67196286 | 0e4d0a6a98c418fb9087fc8d0eae12ed8f10d50af12037825900a3b011a3e953f1a4252eeb1c78ddeb47e4392ad5d15b6963bc9022c97afabed4891b67196286 | [
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[
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0
],
[
0.9748972866527642,
1.516713510740284,
2.7878022082323035
]
] | [
[
0.355903615631103,
4.255172587206707,
2.2520999999999916
],
[
1.5699200000000006,
0.9363720000000105,
0.1778059999999996
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_40"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_14146297b78c568565b8467b4 | 14146297b78c568565b8467b482cd3424150c9dbccabf936c04dd16ddb1efdb7a002290415fd4d2cce454fb25aa3ad96aae2f4b97264d115a523a4a7654e40d2 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.366559 | [
[
-0.19855013,
0.44219073,
-0.76788117
],
[
0.19855013,
-0.44219073,
0.76788117
]
] | [
[
0.01163502987622674,
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],
[
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0.08554126155053181,
0.029807462261029646
],
[
-0.003962153215561389,
0.029807462261029646,
0.04750419817759958
]
] | false | 0 | unknown | null | null | null | 0.908073 | 0.908073 | null | CO_99a396199f93e8f800ce8cf90 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | [
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[
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2.718133904186102,
0
],
[
1.0050301510485047,
0.1092980393192058,
2.6652225262112745
]
] | [
[
2.161199999999991,
2.0600199999999904,
0.7030829999999918
],
[
2.7099899999999946,
0.7444910000000077,
1.9173700000000062
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_34"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_52da627b41c065777e688631f | 52da627b41c065777e688631fb6bc7880e39859b26387fc3ee097f2a874c1706ccb269522cfa20cb18e2cdaadf805ce5f94209a49b7a3a985eafa6de5d77bd0e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.6966 | [
[
0.05520646,
0.19237289,
-0.1306648
],
[
-0.05520646,
-0.19237289,
0.1306648
]
] | [
[
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],
[
0.007018156278167057,
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],
[
-0.027717246621553,
-0.006322236904781579,
-0.04601539096431684
]
] | false | 0 | unknown | null | null | null | 0.239015 | 0.239015 | null | CO_9567f718f58230794cf592dec | 9567f718f58230794cf592dec37ddd30830643c4236eef93433fa8d93a8d76c887e54474b2d2b191e7a15afbacd8a6451e52c592631684d5d3e915ebbab76182 | 9567f718f58230794cf592dec37ddd30830643c4236eef93433fa8d93a8d76c887e54474b2d2b191e7a15afbacd8a6451e52c592631684d5d3e915ebbab76182 | [
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[
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0
],
[
1.198312520600516,
1.3887988127600719,
2.7647590600753924
]
] | [
[
0.10202496515652476,
4.163707610674782,
2.384319999999993
],
[
2.749580000000004,
2.3011799999999947,
2.294339999999991
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_7c953011dc34c480fb3419031 | 7c953011dc34c480fb3419031c8871f118eafaae0625d503ae82c85bf626117f2d1289f6b05ba67806b941db8bbc64d2c8859d07ef8e74656b12b6baa7010108 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.106439 | [
[
-0.0660722,
-0.55929548,
0.27216574
],
[
0.0660722,
0.55929548,
-0.27216574
]
] | [
[
0.019374471738640413,
0.0590914432971359,
0.042709022346008756
],
[
0.0590914432971359,
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],
[
0.042709022346008756,
-0.0361069183752753,
-0.020779696518961964
]
] | false | 0 | unknown | null | null | null | 0.625501 | 0.625501 | null | CO_37d347951baf8654da644d258 | 37d347951baf8654da644d258a6244fc6b43a8593f9704c5c4a38c6a99d19871de30b3920690feff9a5e7c991948562a081f592b03b9382f2329e6648baf8c53 | 9d2df75e846288659ddf7fc005cc2b1cac963111d56d41a46ec4842f7921160ede5e821cb5d18a33b7bfc5f45f13ca26b921b70730d20231fb568343f218d58f | [
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],
[
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3.8306378323043906,
0
],
[
-0.8455762919586289,
-2.367835202837684,
2.2179939824996406
]
] | [
[
1.6750399999999972,
0.3990220000000059,
1.2097399999999974
],
[
0.2604030000000041,
-0.726261999999994,
2.066810000000006
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_24"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_33e7e8ef8ae8abed6476af9bb | 33e7e8ef8ae8abed6476af9bb2b47815763e2270c77cd2df455f07758394f762afa47433758c37e8fde2c6b8f423a9efba480322565f438683d7ac03307bbc8e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.31872 | [
[
0.05862427,
0.02948783,
0.06234854
],
[
-0.05862427,
-0.02948783,
-0.06234854
]
] | [
[
0.05016671208812586,
0.007901745210636394,
0.00615243224874799
],
[
0.007901745210636394,
0.07849516949461156,
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],
[
0.00615243224874799,
-0.0006491335515061337,
0.002023346157916924
]
] | false | 0 | unknown | null | null | null | 0.090519 | 0.090519 | null | CO_2129b75e8eebf91eaa727c291 | 2129b75e8eebf91eaa727c29112b3c256b7edd13f5617bb3affe88e3dd93f214d6d01f505e37b1fac0dc9eefbc54f7aa89db03c01e3ceeea2386e2ea4079971a | cbcc536af6887057c68543561d845dfbe88c03ccc5740837148f956e6721fc203b814fd029f8269ca38ff17eba76c2084bee91d912888290e08bfdf54623744a | [
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],
[
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0
],
[
0.0298680433454313,
1.411316726234027,
5.633025738981688
]
] | [
[
3.1503099999999984,
4.007769999999995,
5.513590000000011
],
[
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-R2SCAN-2025.2__matpes-20240214_972495_51"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_092f897112d4bf7ec449ed79c | 092f897112d4bf7ec449ed79c7b916b3c1e5846fe126c36e437782a53bbc35c25e02bfe8e0758d05f439d47077f3547704d46e4500a2d33425e4ff00f197bb50 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.264439 | [
[
-0.73818794,
-0.88649024,
0.01401369
],
[
0.73818794,
0.88649024,
-0.01401369
]
] | [
[
0.03049238242885238,
0.001992940334134727,
0.059585025696063394
],
[
0.001992940334134727,
0.040152045695110924,
0.001287585097184811
],
[
0.059585025696063394,
0.001287585097184811,
-0.010283643567194913
]
] | false | 0 | unknown | null | null | null | 1.153682 | 1.153682 | null | CO_47cf3cf90b8d2fb3cd1fdfb2a | 47cf3cf90b8d2fb3cd1fdfb2af12c3ff35beeb995a62330f81961de19eb79027d474a0ae52d4d403c7ec28161f1404c716dad5ec72b2a82e219319da2017064c | 47cf3cf90b8d2fb3cd1fdfb2af12c3ff35beeb995a62330f81961de19eb79027d474a0ae52d4d403c7ec28161f1404c716dad5ec72b2a82e219319da2017064c | [
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],
[
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2.8448547752433946,
0
],
[
1.3460011051075293,
0.0539623104586591,
3.3584392377521564
]
] | [
[
1.5181400000000087,
0.6045240000000074,
2.6093100000000056
],
[
2.6791900000000113,
1.9938099999999999,
2.62988000000001
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_8"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_078e6fffe10fdf256522b60a3 | 078e6fffe10fdf256522b60a39242be43237a97f638389c659e7effe4ab3121e434be06a67fae412c50a5634e349f93d90782f35421d4caf6ac2123bdaf8341a | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.493373 | [
[
1.82389286,
-0.25667384,
-0.20390792
],
[
-1.82389286,
0.25667384,
0.20390792
]
] | [
[
0.0071346437724776465,
0.006940614065662442,
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],
[
0.006940614065662442,
0.048338521555338375,
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],
[
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0.060644637331859395
]
] | false | 0 | unknown | null | null | null | 1.853118 | 1.853118 | null | CO_1471f655a6883b31d4f93f7a5 | 1471f655a6883b31d4f93f7a5ab550d26a51937b31f1c605fb02d85072adf1fb6314b746bd730eea3e870757242739842875e4995d2ae563a8c124e0f14ae31f | 9bd7b41c38b317264e5280ad1758ad5eb29fd51736f1cc20640754d55285f63e9aa123062a5094bd0de9b44224972426bb76c39faf9c2bfa9b9d744b2a5d77eb | [
[
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],
[
2.419522025571323,
2.6244366855983756,
0
],
[
-1.2197873422772385,
0.2875466921019038,
2.4989457591598105
]
] | [
[
2.3223208346798696,
0.33870700000000725,
2.143829999999997
],
[
2.0393799999999853,
0.8857109999999921,
0.2978169999999958
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999473_5"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_a62367d8a9050ff4f0202f695 | a62367d8a9050ff4f0202f6951bf1db132b2013e3e26146405d6c7ef265a749ba32d33c2cf04ff7932c61e07cdd85c5028ef7c83a2bd89b3cb9533b067954245 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.755989 | [
[
-0.7340216,
0.654166,
-0.38933978
],
[
0.7340216,
-0.654166,
0.38933978
]
] | [
[
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0.003338873349262144,
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],
[
0.003338873349262144,
0.004436092505488644,
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],
[
0.01907442680991092,
-0.03308350228798945,
-0.10527456961379225
]
] | false | 0 | unknown | null | null | null | 1.0575 | 1.0575 | null | CO_d9aea2dc911e784e1b2aae58e | d9aea2dc911e784e1b2aae58e9048f1773142467d5626f3d7b12485688968837596c21d27e4665e04ef2940224adc6c26dfb1fea0d3ab05286bbeace86ad6945 | 586b96ee513a71b7e6165c8e63b7c90ed66b665d653b5e366ac6e8822c1f2f51f42f61ca49d5e107cee0126f6d41133f7559b3b0efc168319f3fa96961dbef36 | [
[
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],
[
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2.5811840369876364,
0
],
[
-1.1672700849305573,
0.6292549489373265,
2.8165868683697606
]
] | [
[
2.597899999999995,
2.6320499999999964,
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-R2SCAN-2025.2__matpes-20240214_999473_3"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_08c285823675a6c7695eab373 | 08c285823675a6c7695eab3738242b0c308f85a8369599c7e71095930d80125ab3919204a511059dcec72d559fa9b7f7d2a30fe756e448ca144136397e03fec8 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -103.904457 | [
[
0.17464991,
-0.1755343,
0.1843047
],
[
-0.17464991,
0.1755343,
-0.1843047
]
] | [
[
-0.015909829746031456,
0.011257881775227562,
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],
[
0.011257881775227562,
0.01349724167688966,
-0.002611456281212514
],
[
-0.009505232757918921,
-0.002611456281212514,
-0.044391582399003385
]
] | false | 0 | unknown | null | null | null | 0.30868 | 0.30868 | null | CO_7709b352a3a7e16a56b35b929 | 7709b352a3a7e16a56b35b9298c961b74a87c0b22f3f4b33a31c1802796fa762f0d5ab2e4a26336159d31becc0d0b6ad1f36e8c5d84b7af9cef95ad9a50f98c5 | 23c321c3e3309a9ae057331b77919cf06926c6f92501fc75b61ae3e035301e25a569cef49f6c9f00eb240c32a80f15ed71fd402524db4478dc963cb8360f84a4 | [
[
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],
[
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2.9459179506954243,
0
],
[
0.72286643783854,
0.4560061763000618,
6.189188704453739
]
] | [
[
2.3995000000000015,
2.865340000000004,
5.800230000000015
],
[
0.9895990000000016,
2.8897200000000014,
2.8102000000000107
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_2f7f3b1cf522e05e2f058fcfd | 2f7f3b1cf522e05e2f058fcfd77046e8e447baa38b795b1175349f5bc766781f4515a06c17b7b057d9fd2b00b33dcf00f59c474f8ae81d1b26186d68714d25c8 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -16.1931 | [
[
-0.58126948,
-0.65660713,
0.55297402
],
[
0.58126948,
0.65660713,
-0.55297402
]
] | [
[
-0.014286317103148682,
0.011430064583551313,
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],
[
0.011430064583551313,
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0.016543105239399586
],
[
-0.009398780393188472,
0.016543105239399586,
-0.021947904615186357
]
] | false | 0 | unknown | null | null | null | 1.03672 | 1.03672 | null | CO_4304aabee3eac5fbc42deb175 | 4304aabee3eac5fbc42deb175d9bfcf04810a3f6ce4084d9628318d6824092c3a0797c1fecb101b938821189939315117ecb3ef51d89f9d08573fecad51e243f | fbf0942eba8df88dbc0dd97af2871d4533e5f5140f71f3b9315c6835187412ea499430b98fa5635f4541af17a2dcdd66c256d0d25890b997728a505128881eb4 | [
[
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0,
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],
[
0.65672282721324,
2.9865629602198087,
0
],
[
-1.997012973282639,
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2.6446163684329136
]
] | [
[
0.5774350000000115,
1.235210000000002,
0.058338600000002454
],
[
-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-R2SCAN-2025.2__matpes-20240214_999469_11"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Zn, |
PO_5d8deb04b0db30d203a72458c | 5d8deb04b0db30d203a72458c12e4c68a58b3d971eb845ddbf360ccec00c76532f4d3daf573276745e33f6003eed2b246c402e5887fa9d0be18ce94edbec28f3 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.416 | [
[
-0.27225309,
0.30450395,
-0.02723363
],
[
0.27225309,
-0.30450395,
0.02723363
]
] | [
[
0.06247504304489225,
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0.027775775705539494
],
[
-0.010991685324434864,
0.0950864344431208,
0.010658797119054804
],
[
0.027775775705539494,
0.010658797119054804,
0.04619825129082298
]
] | false | 0 | unknown | null | null | null | 0.409373 | 0.409373 | null | CO_703213d69902c2db0a8c092d3 | 703213d69902c2db0a8c092d351ecddde38015e8c0d87e82e179f1d25cc4a9992e091e25c245a761f6c4f70aac1c7ced5d88de3e80076dc6c9f44d78399dcf63 | de08aea266d9153e31f5906b52ca0afce33d482d7871622c67e2f1c5a462222aae8bd337eafd4d168ca45bc1d73a3fedf27d93be3a3bb01d524d7375b1d196f2 | [
[
3.4030485512340127,
0,
0
],
[
0.9501310110199344,
2.6091701139254546,
0
],
[
-0.0089161256534906,
0.5407246828818798,
5.182197701590049
]
] | [
[
4.317930676887506,
2.570925317118115,
0.13983229840994366
],
[
2.5295900000000078,
2.214319999999995,
2.759489999999982
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_26"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_e57270ca72b3bce87332a0f71 | e57270ca72b3bce87332a0f711145112345f63f0143b19c5bc5aa7c0d7b8f81305388b54e849e5adaf0ba402871ac4393aa904c66931e25c9980a27e68ca7e72 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.126478 | [
[
0.03586388,
0.1417352,
0.40102245
],
[
-0.03586388,
-0.1417352,
-0.40102245
]
] | [
[
0.05503505722482204,
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],
[
-0.020043986363978285,
0.060563384061583236,
0.004250688508111827
],
[
0.017786161488095534,
0.004250688508111827,
0.008788680347219807
]
] | false | 0 | unknown | null | null | null | 0.426842 | 0.426842 | null | CO_ad4f0be179642f9e8fadbfcd5 | ad4f0be179642f9e8fadbfcd51a89e8ea77a2b08f86f67d43a73e019b6509b9fdfbd0a3d85d938302fa6414438beedf7181fee5b1161397a15a1c27e0ad1f18b | ad4f0be179642f9e8fadbfcd51a89e8ea77a2b08f86f67d43a73e019b6509b9fdfbd0a3d85d938302fa6414438beedf7181fee5b1161397a15a1c27e0ad1f18b | [
[
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0,
0
],
[
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2.7827595478724474,
0
],
[
-0.8533788805048413,
1.3842400803775154,
5.8456364920910495
]
] | [
[
0.8048850000000032,
2.59589999999999,
5.639219999999993
],
[
2.2955200000000118,
2.7817899999999987,
2.788619999999985
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_21"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_4988e8d93c23c660b0da7e27f | 4988e8d93c23c660b0da7e27fa62f32ece572f6072dc6b584aef36460f8d5fe11520a0569758c7608945b96a10e4d92bde668b965c5a6d757b18869857e7fd8e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -103.785438 | [
[
0.51988581,
-0.05070099,
0.3278224
],
[
-0.51988581,
0.05070099,
-0.3278224
]
] | [
[
0.041998105343967335,
0.04276560786774401,
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],
[
0.04276560786774401,
0.13362713317655223,
0.006240802206318151
],
[
-0.022139098723266058,
0.006240802206318151,
0.04571344621383206
]
] | false | 0 | unknown | null | null | null | 0.6167 | 0.6167 | null | CO_a234c50f3c5025f9f721d0d33 | a234c50f3c5025f9f721d0d332928f7077f24deb186561a78575a33444abbb8859ee7082cd7d496c0556bb22b8388dee3d50e38e56cb6c773558de7fcee1dc30 | a234c50f3c5025f9f721d0d332928f7077f24deb186561a78575a33444abbb8859ee7082cd7d496c0556bb22b8388dee3d50e38e56cb6c773558de7fcee1dc30 | [
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0,
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],
[
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2.685945515908314,
0
],
[
0.1888903683775191,
0.7374857483692017,
5.703393533372522
]
] | [
[
0.08510439999999973,
3.1223100000000046,
5.575479999999995
],
[
1.841749999999994,
2.7756300000000027,
2.773809999999995
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_20"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_46f605ec56ff5a38b5dffbd7b | 46f605ec56ff5a38b5dffbd7b3f03d7a4062d1f9a0ff49c475c4c41db2ee805d481788e6f49b0f1039d3741a53ebefea375ddc5743214a4cf133792518a73506 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.45243 | [
[
-0.03671989,
0.02312016,
0.07650194
],
[
0.03671989,
-0.02312016,
-0.07650194
]
] | [
[
0.007962899117595214,
0.030290869433463152,
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],
[
0.030290869433463152,
0.064370146181826,
-0.0008597425228388404
],
[
-0.009911371969758805,
-0.0008597425228388404,
0.004238477313824002
]
] | false | 0 | unknown | null | null | null | 0.087951 | 0.087951 | null | CO_9b1eb5662d21aed89ee623004 | 9b1eb5662d21aed89ee623004f6617b7dff33d93d5ab383cec2bc3c24a1415646ceb2abc0832177d5f97758452bc88b67d7fe117279715ee31cdf6576d46cdc7 | 9b1eb5662d21aed89ee623004f6617b7dff33d93d5ab383cec2bc3c24a1415646ceb2abc0832177d5f97758452bc88b67d7fe117279715ee31cdf6576d46cdc7 | [
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0,
0
],
[
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2.8511820457820063,
0
],
[
0.1449602441931403,
-0.8371346263839973,
5.415786958155213
]
] | [
[
0.4983827558068572,
2.455714626384006,
0.028753041844775576
],
[
2.075410000000005,
0.6137939999999961,
2.7480300000000106
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_15"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_df21ef1932a7388e071a04f97 | df21ef1932a7388e071a04f97ec0b72222c847e2bb629b3b27ab1478625771f863fa58953087fb0cb75543374cbf5548dd565caf91e1003255c84a4db00d9a38 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.480116 | [
[
0.03188324,
-0.01070079,
0.14256173
],
[
-0.03188324,
0.01070079,
-0.14256173
]
] | [
[
0.059011365321752676,
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],
[
0.024109934534378645,
0.059220496397347014,
0.0207720049449869
],
[
-0.008604446882464459,
0.0207720049449869,
0.007173499513593702
]
] | false | 0 | unknown | null | null | null | 0.146475 | 0.146475 | null | CO_cf6cec4ec2e17fd1cc1790dfe | cf6cec4ec2e17fd1cc1790dfef9ac93f77699c480fd9c363b5f55a14207d9ac329bc860106f44184ef1ac1fe9d8e0dc442de6384c056ebb9aeac477cfc425777 | cf6cec4ec2e17fd1cc1790dfef9ac93f77699c480fd9c363b5f55a14207d9ac329bc860106f44184ef1ac1fe9d8e0dc442de6384c056ebb9aeac477cfc425777 | [
[
2.9369919439849537,
0,
0
],
[
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2.876346360636193,
0
],
[
-0.0214613111339208,
-0.6509357968236966,
5.459995874127925
]
] | [
[
-0.06218910000000327,
1.902650000000002,
5.450270000000014
],
[
1.9277900000000034,
0.5274880000000018,
2.7808500000000116
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_14"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_59d5430be090a1ef63103e7ba | 59d5430be090a1ef63103e7ba1e1418bc3c26e42a894f76635dddde2c2072c939c5e040e0f333a7539a3b6c5b4f8ca98d2b106d2d18ddb390f2634b381916f2f | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.506847 | [
[
0.03001628,
0.41266733,
0.10717256
],
[
-0.03001628,
-0.41266733,
-0.10717256
]
] | [
[
0.078840996292236,
0.0009514037654842804,
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],
[
0.0009514037654842804,
0.060414813044561935,
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],
[
-0.01450206163812224,
-0.001890364221197853,
-0.01949351914422842
]
] | false | 0 | unknown | null | null | null | 0.427412 | 0.427412 | null | CO_4108e20f3f677276062b2c2c1 | 4108e20f3f677276062b2c2c1b676f3bbc6c2a4b7b3a99caa73e5084bcc4e85d962b9c065d039be545a5009df818ad24eba5d0229b69f3fd311954a5de24b298 | 4108e20f3f677276062b2c2c1b676f3bbc6c2a4b7b3a99caa73e5084bcc4e85d962b9c065d039be545a5009df818ad24eba5d0229b69f3fd311954a5de24b298 | [
[
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0,
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],
[
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2.652724287498982,
0
],
[
0.2664186813877186,
0.0498490798343765,
5.757577637623752
]
] | [
[
-0.5496420000000006,
2.453849999999991,
5.608149999999997
],
[
2.1715800000000045,
1.028150000000001,
2.762640000000014
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_9"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_36326a3e26bf3b8c1c65e20e4 | 36326a3e26bf3b8c1c65e20e49f65e7ea61150041d0736e5b9ce6d3db3450694628ce10e3b35a20aa766f996f4a42776738bbe1679299439825b6266127e64f4 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.94552 | [
[
0.00208455,
-0.24017688,
-0.51425754
],
[
-0.00208455,
0.24017688,
0.51425754
]
] | [
[
-0.005294218152905405,
-0.0262100313940619,
0.03320816203985892
],
[
-0.0262100313940619,
0.04010267025237072,
0.010100033847654058
],
[
0.03320816203985892,
0.010100033847654058,
0.009306624024107094
]
] | false | 0 | unknown | null | null | null | 0.567583 | 0.567583 | null | CO_817c62d8dc7f1cb03c3382188 | 817c62d8dc7f1cb03c33821883cbe4ab183a29b447bd6033613802ca29dd1e6173338d7956845dcc5b0ac54563aaba4f1c8d568e290e07af6d84d6e4b3d04ab2 | be233cd2354fff9f83e849750dd7f5b8a2e65d768b688503b3f0c751040c7cd01aa8e111a8dd1de0fb7122849eff86d13cf570f4e40d28ca62ad551a08d84c93 | [
[
3.2867361336777536,
0,
0
],
[
-0.5181308151865557,
5.9422099348679644,
0
],
[
1.0128929968263407,
1.5199070154138625,
2.5128673010200386
]
] | [
[
3.2606401368514075,
0.761252984586138,
0.3722826989799694
],
[
1.4827899999999954,
4.996090000000007,
2.201130000000004
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999484_59"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_93fe71c5f850e0965ddc9b2e3 | 93fe71c5f850e0965ddc9b2e3cd384ec747dabf5fbcdd152903e117eea6236f022eae5ee4422f0de033b4f4de6399686b1e1fa27049ef1020281eea1bd32d56e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.033475 | [
[
0.44712716,
0.02827118,
-0.40801985
],
[
-0.44712716,
-0.02827118,
0.40801985
]
] | [
[
0.03825006902135418,
-0.04139827134469194,
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],
[
-0.04139827134469194,
0.16771203806221463,
0.009436390073181125
],
[
-0.0660441926665767,
0.009436390073181125,
0.022111164287437344
]
] | false | 0 | unknown | null | null | null | 0.605972 | 0.605972 | null | CO_18f7052f1b78fb36ea10ba28a | 18f7052f1b78fb36ea10ba28a78a19f5876dd78553beb9534eddf3fc6eff88cfd1b004973c895906bd4efa3e8f6088cfddbd62875a9f57c83fe6b586523386ec | c6f089f12757b8fcfd9f18761cdfa0ddb9080d4aee0256e71e9198c90d18b254cb52b95bb49895bfa526c0e9a704815c81dc843344b1c4ab107e174411a7c0dc | [
[
3.744369510335729,
0,
0
],
[
-0.5893813320701305,
2.588236342788103,
0
],
[
-0.1839063159344495,
-1.0815782747286231,
5.0161912457739115
]
] | [
[
2.2717700000000045,
1.4701500000000005,
0.24934799999999996
],
[
0.4534519999999982,
0.9976560000000025,
2.7063199999999847
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_45"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_774162853e89c4b547e4f7baf | 774162853e89c4b547e4f7baf23d4ca6bcc0d622d63927dec3e32dd21e988847939ae1a55aec00ab44940b7d29325aa4d7145d99789708d4f31b2f1ac513590c | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.652204 | [
[
0.14074188,
0.17832004,
-0.05316214
],
[
-0.14074188,
-0.17832004,
0.05316214
]
] | [
[
0.06870880218251653,
-0.03565929280098506,
0.020544547425466964
],
[
-0.03565929280098506,
0.04706721757202164,
-0.022662946699265683
],
[
0.020544547425466964,
-0.022662946699265683,
0.04321658995712141
]
] | false | 0 | unknown | null | null | null | 0.233308 | 0.233308 | null | CO_e6d55899dd68659e6ea71b706 | e6d55899dd68659e6ea71b706fed1912fe82c8a4ec8434e15961eb566d4e0fef50145b6ddcda398de070598b1a17ea2b7b43d27e088c877e5a90a8f8e7ce1d3c | 9f8eef871aa5548c5589380441660460601ff712e0b71bcefb6bc0b3cae150c23a180aa23c4da400a0eedaf31e4a268cc56677a563bc3220e653104ac1297194 | [
[
2.8766287593547286,
0,
0
],
[
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3.1771997224155126,
0
],
[
0.0731373624486542,
0.342504555047779,
5.079585898583245
]
] | [
[
1.2907149100508901,
3.0747611673677313,
0.19743410141675416
],
[
0.28395399999999354,
1.7691199999999905,
2.7468500000000056
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_44"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_7ef896b99be0efdd4a319c099 | 7ef896b99be0efdd4a319c099b22854e8ff3b5d55c4315bc910440fbab744789f658c49cbb602f948018616529dc2b6a2ffd6baf2886e7822ebe967113112a4f | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.70146 | [
[
0.13297918,
0.15544625,
0.27908783
],
[
-0.13297918,
-0.15544625,
-0.27908783
]
] | [
[
0.07210623200974874,
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0.001816668557144883
],
[
-0.01423652281145557,
0.06790858451403013,
-0.012777809664815702
],
[
0.001816668557144883,
-0.012777809664815702,
0.007257398284961918
]
] | false | 0 | unknown | null | null | null | 0.34603 | 0.34603 | null | CO_db9abddb63a2446092f88afc3 | db9abddb63a2446092f88afc38f125c07014ff50603da820d82087bd7842ba08dedaa45b58a66b47138545aa97097472401a7b6918cb5f7043c5e0d0123cbdaa | db9abddb63a2446092f88afc38f125c07014ff50603da820d82087bd7842ba08dedaa45b58a66b47138545aa97097472401a7b6918cb5f7043c5e0d0123cbdaa | [
[
2.8597246196568262,
0,
0
],
[
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3.1162799692056518,
0
],
[
0.1086278970157843,
0.2127030406458538,
5.181692563643836
]
] | [
[
0.9714121029842254,
0.9733569593541505,
0.13096743635617997
],
[
2.3247299999999957,
2.730299999999997,
2.777759999999986
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_42"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_690bee1d1f5440d79779abb20 | 690bee1d1f5440d79779abb206644a38f88a2bc749eeb27670ecc3da5fa794d863f024bd26e5eef62008217270b117626967f944699932522830c78ea8743ad8 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.489606 | [
[
-0.16550147,
0.48748211,
-0.41364018
],
[
0.16550147,
-0.48748211,
0.41364018
]
] | [
[
0.025707756676310627,
-0.003435240465094172,
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],
[
-0.003435240465094172,
0.04653434330028641,
0.016368125055342214
],
[
-0.006097434698006049,
0.016368125055342214,
0.013154383902741318
]
] | false | 0 | unknown | null | null | null | 0.6604 | 0.6604 | null | CO_cae2d77697b806192f2b19633 | cae2d77697b806192f2b19633493d859a9b28b2739e84955ba20271849f38cc793e2fffcd2caf5dead6413ec3f9c33cd93dc66008e447d7ced53fa4331be6e06 | 46badb9bf5880105529e0b0c8eaec3b0672ec1651b7ba15d70c2366f1df2099c505736dc43f8df436db51da3eca2f7994dff09defbe89b22374ea92bc13ffc12 | [
[
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0,
0
],
[
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3.03108729610955,
0
],
[
-0.2264554969098989,
-0.3787968025898291,
5.363630894681666
]
] | [
[
1.8258599999999907,
2.873630000000005,
0.10067400000000944
],
[
0.2007059999999948,
1.6564699999999997,
2.65610000000001
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_10"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_8620825eb4614a73b31dfb17a | 8620825eb4614a73b31dfb17a2d4cb6c38866cce0b52c1eaffb5f00ced63685c04a3685d375b5dd61f28d9365c5f5079e45ef31b6dd97f96358a622703f0b94a | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -104.212559 | [
[
-0.00197512,
0.52273645,
0.17587375
],
[
0.00197512,
-0.52273645,
-0.17587375
]
] | [
[
0.07516981202725587,
0.002420548789473386,
0.0011145424023902971
],
[
0.002420548789473386,
0.07209874913311431,
0.003947288493600768
],
[
0.0011145424023902971,
0.003947288493600768,
-0.03516821624938293
]
] | false | 0 | unknown | null | null | null | 0.551533 | 0.551533 | null | CO_6126b86840a965ebcb4f13505 | 6126b86840a965ebcb4f1350565ffdb01a48b17a3babf1eeb6de07980ce7842395bf4653d79c7b41681cc8ec6f15539f8aed9fba8cb46cdff1e905ecd81e1235 | 6126b86840a965ebcb4f1350565ffdb01a48b17a3babf1eeb6de07980ce7842395bf4653d79c7b41681cc8ec6f15539f8aed9fba8cb46cdff1e905ecd81e1235 | [
[
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0,
0
],
[
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2.5909115942441856,
0
],
[
0.2356934404615504,
0.4110163061440583,
6.106392584019433
]
] | [
[
-0.7077109999999961,
2.6849499999999957,
5.752950000000002
],
[
2.0587800000000054,
1.4281699999999946,
2.8219900000000098
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_972495_7"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Sn,U, |
PO_16f3f6af24f2e8a416aa0b31d | 16f3f6af24f2e8a416aa0b31da28a0131caf7b109d28c6da665bc7f367740bdf86371ad42ff79dbaba97a2ebe4132aef3089a5d03a915ecde8deee4c68a7824a | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.59439 | [
[
-0.12550339,
-0.1096704,
-0.22159876
],
[
0.12550339,
0.1096704,
0.22159876
]
] | [
[
-0.024271976968795378,
0.06349773292734844,
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],
[
0.06349773292734844,
-0.056729968793712664,
-0.02474708183558585
],
[
-0.0435129800016615,
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] | false | 0 | unknown | null | null | null | 0.277281 | 0.277281 | null | CO_f092eecfe923a65e34f030e43 | f092eecfe923a65e34f030e43496497bb6587e177769cc66619d4b3dfd13ac05caa56cf9d5811487cf5db53c6163103b16e4f5995f3466e82a50c0bbd578cd34 | f092eecfe923a65e34f030e43496497bb6587e177769cc66619d4b3dfd13ac05caa56cf9d5811487cf5db53c6163103b16e4f5995f3466e82a50c0bbd578cd34 | [
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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-R2SCAN-2025.2__matpes-20240214_998945_61"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_231401d2cd0cd892851a02241 | 231401d2cd0cd892851a0224198126747510c9871e9f0259ef23679507c60891d9bb8baa4a7cf23a52486ac196c13d21e539182c084b0d2c523903a1308f02c1 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.455375 | [
[
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[
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] | false | 0 | unknown | null | null | null | 0.173227 | 0.173227 | null | CO_74c3d191b02bcca225466c7f1 | 74c3d191b02bcca225466c7f1cfe61594b3831040a3b8d778b6a0b02eb1a63d5a0e3ab9cf29afcdc97adc1a7fc28872f37bcd7ce6c0150538a437ab127c50f7e | 74c3d191b02bcca225466c7f1cfe61594b3831040a3b8d778b6a0b02eb1a63d5a0e3ab9cf29afcdc97adc1a7fc28872f37bcd7ce6c0150538a437ab127c50f7e | [
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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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971933_20"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Y,Zr, |
PO_8a1951e3fc62b70f1237fa25b | 8a1951e3fc62b70f1237fa25b15e19d7c6c7284693fba8aa344674c1caa9c503d8f7054c992e71675623ca2ccc25956f40e56e955c724f1abd57077d998f4287 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.235222 | [
[
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[
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[
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]
] | false | 0 | unknown | null | null | null | 0.326339 | 0.326339 | null | CO_9942273150c4b86130a207482 | 9942273150c4b86130a20748235956ffabef29f77448d07d9656e13cc775f07c9764320af4645a6d09750f47650fa2d82310d1ecd0d02124b6c4ace0e920611e | 9942273150c4b86130a20748235956ffabef29f77448d07d9656e13cc775f07c9764320af4645a6d09750f47650fa2d82310d1ecd0d02124b6c4ace0e920611e | [
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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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971933_17"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Y,Zr, |
PO_b7b7a2fb600d99bc89285f63c | b7b7a2fb600d99bc89285f63c2c7f4d750f648671e658327c5568aef188cbf53fc1a54ca30b41a2975290fab1e0e5fef0aa51794eaf1840ed253be8a49bae520 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.775949 | [
[
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[
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]
] | false | 0 | unknown | null | null | null | 0.603209 | 0.603209 | null | CO_d9e927bf86ec3f29ebef13639 | d9e927bf86ec3f29ebef13639f428b33fca3947bf4dc3e3d64f60f39443e9be0d90b9d10f5df37646e839b4b16937e71cae582532b855cdfdcc270546db9d09b | 96bf5718ab505934018d7116116f7792f84ac08340cbe21ac1726116285227aedebbb3e14bfd4a7c334db6e3a7a362e88354ad348e787f1e45dfc0140795a35c | [
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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-R2SCAN-2025.2__matpes-20240214_998945_52"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_09c7f50974ef497d60f216df0 | 09c7f50974ef497d60f216df01e8c807a537772b49dd2cab644527918c7ddfcad45c904979dcf7aaa67d37ac28ca851cb2aed62600d6fd9aef6680f8919c4563 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.818593 | [
[
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[
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]
] | false | 0 | unknown | null | null | null | 0.23684 | 0.23684 | null | CO_36765208956c52a328cb6fac8 | 36765208956c52a328cb6fac8a216c0ed808233ffe556a8c8885b031fd023d540c24ea24e24f864d5432cfe9668ae05a441b1553da30fff7a7a3371a0c7619ba | 36765208956c52a328cb6fac8a216c0ed808233ffe556a8c8885b031fd023d540c24ea24e24f864d5432cfe9668ae05a441b1553da30fff7a7a3371a0c7619ba | [
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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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_49"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_773ed58a84553ced54e756fc1 | 773ed58a84553ced54e756fc1ec7aa18302250d3439bd864b4faf82af72601b22ee810cad114eb26ad609316a65dd93c5b43ae8858309efdf252b694ed4e934b | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -42.452737 | [
[
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[
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]
] | false | 0 | unknown | null | null | null | 0.23305 | 0.23305 | null | CO_e752e5c7b2d8df527abc9e181 | e752e5c7b2d8df527abc9e181b5b4e1cb750523b8b9a0c78bc84fd80209990182c7e9a5a39310f05812d420b5e6480d5ba869363112e8ba3952be934a1866c82 | e752e5c7b2d8df527abc9e181b5b4e1cb750523b8b9a0c78bc84fd80209990182c7e9a5a39310f05812d420b5e6480d5ba869363112e8ba3952be934a1866c82 | [
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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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971933_9"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Y,Zr, |
PO_d24fe5704aeb9b86c9a21007d | d24fe5704aeb9b86c9a21007daf236b6dd0c88cb63ba760d302592770c46254acdc205a6ab2a03c794f7dd5eb57945d39c2da9dde0fe5cccf10e5863d497575e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.816004 | [
[
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],
[
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]
] | false | 0 | unknown | null | null | null | 0.728998 | 0.728998 | null | CO_a45229e6888902d6c4cd3ca5e | a45229e6888902d6c4cd3ca5edcc853a22919c5b23acabc53d917fbab0e81058e18ed5721795a4aa4149442441c8c4b8a99df33d00557db23cf879561072c284 | 205f6d128b49da3801bbc1e9ae7c83db230cb8468c362bc3139f8a0d3ad9d905ef30f831d2e65d9d1abec5774214e67b23076eb487e501feccc18aa387918a01 | [
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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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_44"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_6534b256d2b7cde004d232537 | 6534b256d2b7cde004d232537e0aa4e77df46ff636412855f80e22cd5e52ea36e13edaa4d4e95821adcea3fad8d60a9c2b979208b90f7d0f1aa58dae4f0f4a00 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.680644 | [
[
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[
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[
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]
] | false | 0 | unknown | null | null | null | 0.616843 | 0.616843 | null | CO_5e528feddebefe6a508093d5f | 5e528feddebefe6a508093d5f45335f2731e5791af4d3c67ddf28337cf78f313f1d35193ae774a7a08b4727e5092665f55d96858cf597eb0fe3021f6f5e2d07f | 7570fb93fa27467df36403713808268f71509fd9d60656cb8fd8e80355da3065325980811f36c08a41a47adf6533fc018cf84b1718c3624ed2ed5ab45f4bdda9 | [
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[
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3.731070000000001
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
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] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_40"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_f9d8bb1a32f2c2e274b10628f | f9d8bb1a32f2c2e274b10628fa803d19bf42c9a033bd813ff29c4369f2ed811353b5f89dcf7d75050e45b309b65de9dbcc6c064f34c50c4a7c010ffdcdbb7a51 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.77688 | [
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[
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-0.010679123454851504
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] | false | 0 | unknown | null | null | null | 0.83591 | 0.83591 | null | CO_95f7319e82f51c69d8db5a0e6 | 95f7319e82f51c69d8db5a0e6ee4b4cc98034241f79912b1d5d67c90a512eba73ed1438c35e7c234821841891b32061aaa38678281eb801e37ee716751d11baa | ae00923d10dfe9dc7edf80c52763a4945f3a387524f0e61460eb03cdc03bcdfeafd0f207070c2f814da65cbb3263831c06f62a27cdb8284a84379c990f796cdb | [
[
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0,
0
],
[
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2.7414353877604136,
0
],
[
0.0771036441671159,
-1.5186309208141828,
3.797496505319863
]
] | [
[
1.7392899999999925,
-0.0438131999999864,
1.7264099999999876
],
[
0.24216164416710734,
0.12848907918582453,
3.7418895053198673
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_42"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_ac82a9e2f9dc832b64c072136 | ac82a9e2f9dc832b64c0721365ef05982d81a60c72a090de57d4bfeebbf765c277f06cf7726c9154e00fca88de934c55ab44ce95cf97a761def8363d67f58f27 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.362295 | [
[
0.15812235,
-0.00594312,
0.43007798
],
[
-0.15812235,
0.00594312,
-0.43007798
]
] | [
[
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],
[
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0.00443189107106961
],
[
-0.007756634261580159,
0.00443189107106961,
-0.041366889635991874
]
] | false | 0 | unknown | null | null | null | 0.458263 | 0.458263 | null | CO_ccfc1d93651bd58213797cacc | ccfc1d93651bd58213797cacc07e3a665a06d170b223824b02e1f87792ae0ed5cb763a1ae022aeb47101046d44bfb23940d78cac638234b60f81d7792ca8ff9f | dd9013f407a93e5e29aecf0ead3b9b89556e89abfee74e8b5e57f6548209a9fe888c9c071ec3d43b6a409b006c923b0ce87f7ae5320592b199fa397e7f610a70 | [
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0,
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],
[
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2.543766249344103,
0
],
[
0.1707520528127816,
0.5233382384258006,
5.229076473062958
]
] | [
[
2.021027947187214,
1.4711317615741935,
0.016423526937049484
],
[
0.7021599999999889,
0.555051999999991,
2.750519999999989
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_54"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_7398847ef17545244a7cc3530 | 7398847ef17545244a7cc3530224874e59bdd548310062fd1ef8c43db31536a66989997dd5c7c07478db1bc651ed26eb4b85e27a8241cbe0584ce390e79e5d5b | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -25.276853 | [
[
-0.23545337,
-0.49576759,
-0.31596087
],
[
0.23545337,
0.49576759,
0.31596087
]
] | [
[
0.039482005397391454,
0.023377616177733207,
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],
[
0.023377616177733207,
0.02091102929293225,
0.017864985862612336
],
[
-0.01666396700175841,
0.017864985862612336,
-0.027182601271671235
]
] | false | 0 | unknown | null | null | null | 0.633289 | 0.633289 | null | CO_dcb3f3ae9655785dcf77c560e | dcb3f3ae9655785dcf77c560ef1831ad4a4d502481894f9a182c3bad2939d6fe9cf0e360ceb0bccab3736b985785c0d2743801bde44f7b936acab72b6d92627c | dcb3f3ae9655785dcf77c560ef1831ad4a4d502481894f9a182c3bad2939d6fe9cf0e360ceb0bccab3736b985785c0d2743801bde44f7b936acab72b6d92627c | [
[
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],
[
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2.617447314292618,
0
],
[
-0.1854793819410095,
-0.1897961561490664,
3.8719017512946894
]
] | [
[
0.4182039617785274,
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1.805859999999995
],
[
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
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_30"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_fde6ff0b3b3632b49c1deb370 | fde6ff0b3b3632b49c1deb370b4b2fafa7e40b6d985d4d41de8fa723de4156d36f9a0efca1da66dca6087c416fa65c50b3af79e88c5f79551b45025287c13ced | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.175797 | [
[
0.16741771,
-0.14792833,
0.0864326
],
[
-0.16741771,
0.14792833,
-0.0864326
]
] | [
[
0.049017514012148045,
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0.05749499968611701
],
[
-0.025477484504559812,
0.0819424915802641,
0.012321434399749793
],
[
0.05749499968611701,
0.012321434399749793,
-0.012899650389156397
]
] | false | 0 | unknown | null | null | null | 0.239546 | 0.239546 | null | CO_176d6d93a93c25143e69e33b4 | 176d6d93a93c25143e69e33b488227529b4d53fbdb868f54a6942849faab32ac15eca0b6dd12c1331b15aaa8b1d781cfd3b4b07e661b18df6c08f4eb4c6c3ef3 | 176d6d93a93c25143e69e33b488227529b4d53fbdb868f54a6942849faab32ac15eca0b6dd12c1331b15aaa8b1d781cfd3b4b07e661b18df6c08f4eb4c6c3ef3 | [
[
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0,
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],
[
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2.5019663411009114,
0
],
[
0.1250424526022836,
1.1131280894469537,
5.4523355480499545
]
] | [
[
-0.1772679999999966,
2.7602399999999907,
5.372409999999998
],
[
1.1757699999999995,
1.5042499999999954,
2.6983700000000024
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_47"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_a782bd4997f310964e16479fb | a782bd4997f310964e16479fb61b07fcd5c36b04b91f0d5baa4c36f7b3df761c57642d93d642674a55d8aceee8fd4793da76c0b034e68bf627fbf421e35e26a2 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.457206 | [
[
-0.36919484,
0.1412404,
0.06915483
],
[
0.36919484,
-0.1412404,
-0.06915483
]
] | [
[
-0.050126720267518715,
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0.038375770044191126
],
[
-0.04265717547162451,
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-0.056808936479520504
],
[
0.038375770044191126,
-0.056808936479520504,
-0.020777856135098086
]
] | false | 0 | unknown | null | null | null | 0.401293 | 0.401293 | null | CO_ee349d0b93a3d763353989515 | ee349d0b93a3d7633539895150d9c215607431c6ff5f3c3f78515d41cf09f67a321d5f8a37b5de90b7f6e92bc6054af912960e0da1bf7cb85f06cb3ef944096b | 9f53622ee74136081cac4251b51b6e0282088665aceb89e78dc1d7e6060c686cfca81dcb5e78a19d03250146b8fccd8a22096a651a477b202ff73eade7434a28 | [
[
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0,
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],
[
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2.6930059916208986,
0
],
[
-0.9918573199525103,
1.2230939474634466,
3.84727558471689
]
] | [
[
1.3528600000000033,
1.265889999999992,
1.7369899999999943
],
[
-1.3247799999999916,
2.924560000000002,
3.7581500000000077
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_25"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_72d17c2c57f4ef915b972d8e8 | 72d17c2c57f4ef915b972d8e89bab6972cca1a66dd82e89daafe49b046f7f7483fd10ba499aea0e943a24706edd3ec38a31f29599cc98614e3cfc49d96d8a2a7 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.953339 | [
[
-0.4012986,
-0.45828101,
-0.56670335
],
[
0.4012986,
0.45828101,
0.56670335
]
] | [
[
0.03586689123032297,
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0.015971658503681496
],
[
-0.0342392799069859,
0.007640670854307851,
0.07026496246324455
],
[
0.015971658503681496,
0.07026496246324455,
0.07507888622163074
]
] | false | 0 | unknown | null | null | null | 0.831994 | 0.831994 | null | CO_1c88dbf6a83750730c96d2a23 | 1c88dbf6a83750730c96d2a23848072c2f7c6669d94dfc0271b9e0bb69f7fff2a3b9b92afe7c2badf879a4bd5d0ab7f6d730908f8ac64532d93af5986a23bdfb | a5b1a9557e2b92b48c5a4c1841786770798815127fd7527c2a073cb8cae34077d7049c7d8ea889258d7821ab6d74900238cc19268a16e2321b58e66f99d2b362 | [
[
2.791484671575916,
0,
0
],
[
1.179086865751637,
2.57889685075423,
0
],
[
-0.2920514017172475,
1.7302571188876497,
5.44187263610757
]
] | [
[
2.7229900000000002,
2.8562800000000035,
5.388019999999987
],
[
1.0122500000000085,
1.043820000000014,
2.627210000000015
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_44"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_9c96888708262a77bf3fc8220 | 9c96888708262a77bf3fc8220b686db816640ec29a27b6bab5137b0fb36940bbe0cb0af26360f3f3ad4608a715c04348dafef827a40747a874a1c42483b9b306 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -31.947027 | [
[
0.03232141,
1.35432901,
-0.03022586
],
[
-0.03232141,
-1.35432901,
0.03022586
]
] | [
[
0.0096022855534605,
-0.01845686056462022,
-0.002678218670958652
],
[
-0.01845686056462022,
0.041068383226778894,
0.005487261233165537
],
[
-0.002678218670958652,
0.005487261233165537,
0.035139700741537626
]
] | false | 0 | unknown | null | null | null | 1.355052 | 1.355052 | null | CO_bd5db59643f663e372f466cf1 | bd5db59643f663e372f466cf1f87d6aeeec16dd32a753704d39e94af194b8402f840ad1e22862c6e18f869ad90a84017e5ed47a4b16a53348a5cde7a44f976c3 | bd5db59643f663e372f466cf1f87d6aeeec16dd32a753704d39e94af194b8402f840ad1e22862c6e18f869ad90a84017e5ed47a4b16a53348a5cde7a44f976c3 | [
[
3.1764387878110387,
0,
0
],
[
1.3905350329266468,
25.86359835482414,
0
],
[
0.0331298977643698,
-5.750720859365569,
0.597690624678687
]
] | [
[
2.401670306706902,
23.972132578096755,
0.08771812596394057
],
[
2.47582020447127,
21.279801718731218,
0.409658750642624
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_999484_30"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ti,Y, |
PO_bea42f5b3855fbbb882bb4eb8 | bea42f5b3855fbbb882bb4eb83198a451343605c4d808f0acb62f1d22e8c79a7626d6c9d76a64aea86a755aded50c37f27a0c28b18ca9bf668217a7d14eb3bab | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.699018 | [
[
0.01897335,
0.05678522,
-0.16948931
],
[
-0.01897335,
-0.05678522,
0.16948931
]
] | [
[
0.05594195967311422,
0.0029147837756290395,
0.029608823936223053
],
[
0.0029147837756290395,
0.05461939476204845,
0.04981151777770343
],
[
0.029608823936223053,
0.04981151777770343,
0.001537360424576731
]
] | false | 0 | unknown | null | null | null | 0.179753 | 0.179753 | null | CO_236c18815217ea224c8607eb0 | 236c18815217ea224c8607eb09f1fa3d845b51fa361b5b8c6dc03686cb1a79151b342a238a4e8cd1795ea4f17b20866e6f3650d21c0cade112ef212ba93f8fbc | a46419979eac241e3ee3a700b3e1d5634b99e581741255e37682e092dcee24e18063633c0aa9a1a13e58f25113e774875b57d3763ba5141c6863994e893488aa | [
[
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0,
0
],
[
0.6689913246242908,
2.6603279361975405,
0
],
[
-0.9724178384480526,
0.1027001654292886,
5.737031788855141
]
] | [
[
1.547052161551949,
0.4087131654292942,
5.54937178885513
],
[
0.9474139999999953,
0.32049800000000356,
2.580190000000009
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_39"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_6e21d425035ec8afebe004340 | 6e21d425035ec8afebe004340a066b398302d6f5b4d0bc4204a93e6efd93dae69464cc60bb1272a10a9fdefd38dfb29d6444fae1eb02a33a0cc64b9f2eae7cb0 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.244309 | [
[
-0.63440695,
0.20823927,
-0.46922902
],
[
0.63440695,
-0.20823927,
0.46922902
]
] | [
[
0.04194148301605276,
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0.00006738075477976666
],
[
-0.010420329951927359,
0.017416967547601855,
0.022297601029880168
],
[
0.00006738075477976666,
0.022297601029880168,
-0.024205884055801097
]
] | false | 0 | unknown | null | null | null | 0.816095 | 0.816095 | null | CO_6c6f1c5d56efcb90e8a6cc03e | 6c6f1c5d56efcb90e8a6cc03e38b53cb3f5901fe7d0216cf53ce95f6ffa79ada62229ae57ca4db591be30cf206d92be8dc4a4c8774f1d9b0540996379530f928 | 6c6f1c5d56efcb90e8a6cc03e38b53cb3f5901fe7d0216cf53ce95f6ffa79ada62229ae57ca4db591be30cf206d92be8dc4a4c8774f1d9b0540996379530f928 | [
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],
[
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0
],
[
0.1109793668885268,
0.8486674454515207,
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]
] | [
[
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1.8969200000000093,
5.522370000000017
],
[
1.650489999999996,
0.9155050000000075,
2.630220000000001
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_38"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_1c442b9c952b48fdcb4a7614a | 1c442b9c952b48fdcb4a7614a2bf03cdf4c051dfa2df8334e2974168174b993e809eb526d11704d7bca61c4b1f4b368c833b27269ca7d3cbb2d35a8aa61bafa0 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.540155 | [
[
0.05513641,
-0.07252115,
-0.04839655
],
[
-0.05513641,
0.07252115,
0.04839655
]
] | [
[
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],
[
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0.02038121028360471
],
[
0.04378690556286515,
0.02038121028360471,
0.03574538935127121
]
] | false | 0 | unknown | null | null | null | 0.103158 | 0.103158 | null | CO_00f9574395766105f32843c2a | 00f9574395766105f32843c2a8c58172954d538eb5ea69999a0618aa120e4edd8b3ed3c320a9968a768de723cb8006329b9717253c832ff38e680aef92cb3825 | 47c607435f68db2f9a3bdebe2b1bfd7090c7e58dc8873ce3129f93741bb2b19b8e46080a34d816862c4599265dfe4d517afc30d4e498420de3e930137bc92083 | [
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[
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0
],
[
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4.847871635756828
]
] | [
[
1.4950088496106113,
0.04565745336722909,
0.23536836424318566
],
[
-0.1654205144581837,
1.2604700000000089,
2.6537799999999963
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_79e98fa5e3891a5e06f0dd446 | 79e98fa5e3891a5e06f0dd446c838b8762b9662fb1b1e656c23b360dfb42a7a6c3883e68a5e0075f794b7fbcb408b8f6374d5bb03a0dd172763a95e541fde5e2 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.640838 | [
[
0.08876125,
-0.15071099,
0.33341775
],
[
-0.08876125,
0.15071099,
-0.33341775
]
] | [
[
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],
[
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],
[
-0.0038995946694568074,
-0.016403221348266474,
-0.012786748292314116
]
] | false | 0 | unknown | null | null | null | 0.37651 | 0.37651 | null | CO_8fc1b1bdfad525f23de2ad51c | 8fc1b1bdfad525f23de2ad51cb9fd44e237c74fd8cbdb0f52b1d0f96909661dff76af7dbd49d52efdfa1bf297947942d2fffb50b5cf8f95bd7b5b6e0696450c3 | 249399ebe5e89522e3269f53a01ff6349d846ef05744737c05f509c44de414d6fef4edd25117125c73f14f02549d6038d9ffb2372b01a07f1109c2bd105815f2 | [
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],
[
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0
],
[
0.183717213535369,
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4.816772092496764
]
] | [
[
1.519272786464637,
0.5810570184005244,
0.23110790750323454
],
[
0.2070000000000058,
1.6792299999999942,
2.721399999999998
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_31"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_6b92d4d669f30b0ef3798be5c | 6b92d4d669f30b0ef3798be5c66230e238958199b402a2a9be8f269d859e21b57e4295bff67ef66cd83baf7199b83aa16041b5374bc6c0853ad70e8a11bf43f5 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.47881 | [
[
-0.44938533,
0.26476657,
0.44247851
],
[
0.44938533,
-0.26476657,
-0.44247851
]
] | [
[
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],
[
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],
[
-0.05587454746112845,
-0.06757385663631824,
0.0003724595916909787
]
] | false | 0 | unknown | null | null | null | 0.683985 | 0.683985 | null | CO_bc540a7abbeb2cebe631a48de | bc540a7abbeb2cebe631a48de18dfd8e84435748d4ade241faebbb74e5863aaa8407cb284fab1f6e075478cfa929d89d7a3203de7a826c8ba9ac8d245b2fd0a1 | bc540a7abbeb2cebe631a48de18dfd8e84435748d4ade241faebbb74e5863aaa8407cb284fab1f6e075478cfa929d89d7a3203de7a826c8ba9ac8d245b2fd0a1 | [
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],
[
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0
],
[
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3.3371169651775716
]
] | [
[
1.7784600000000037,
0.7873109999999962,
1.7744600000000015
],
[
4.2147219328049434,
2.8802392399124632,
0.13539303482242843
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998945_5"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ni,Ti, |
PO_422453821f7ac242c07aac2d8 | 422453821f7ac242c07aac2d83349f01db00fc1c5378f155595b03a6be42444ddd35e7bec5e92b4c69a6b36f93d72dba3d2aaff82a5ca206e16dd90cd05bc5e2 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.294856 | [
[
-0.37972047,
-0.35290747,
0.46886698
],
[
0.37972047,
0.35290747,
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]
] | [
[
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[
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],
[
-0.015917107657747693,
-0.09950183149620456,
0.10971825731811354
]
] | false | 0 | unknown | null | null | null | 0.698976 | 0.698976 | null | CO_92e9bcd28fffca875ffc6f13d | 92e9bcd28fffca875ffc6f13d8e5610437a41cad4aac2a6d1b5368d10e133b29fd9c8c55300f217d57fb615f55d0e925253906382ffe4ece35d75fdc77e20f35 | 07478641ce3eb132d6e9c52c76de29aa2074c610bbdf8b792d422f90938afc7c2c23557a9f94f5dc238ac71dcbae37b11784ee6087ed869d725ebb1b9166b2a1 | [
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],
[
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0
],
[
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0.4917738506351091,
2.619858395525016
]
] | [
[
2.554249999999999,
0.3478919999999922,
0.3312790000000083
],
[
1.175949999999999,
2.602940000000003,
2.2251999999999907
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998908_26"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Ti, |
PO_d9094f7709141d39e20263884 | d9094f7709141d39e2026388425b29c7337641a7f486bed5ed38ba593090a9363d94ed0fa1f2ab310c07a72ea7c716c0b6fd4478853b02cfb3ff33cd945a6111 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.186774 | [
[
-0.01655593,
0.5401696,
-0.39969407
],
[
0.01655593,
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0.39969407
]
] | [
[
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[
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0.012770206002496676
],
[
-0.00889137692128281,
0.012770206002496676,
0.03193703169532606
]
] | false | 0 | unknown | null | null | null | 0.67217 | 0.67217 | null | CO_9583e4c4c8462da19cac6a666 | 9583e4c4c8462da19cac6a666a4a267f3cc53f631a558fdfed6b91004a9b262a592d9c76ced6ad53c835f8b41c7ca5b3968a0f78e9bbf19954e731ef67669577 | 9583e4c4c8462da19cac6a666a4a267f3cc53f631a558fdfed6b91004a9b262a592d9c76ced6ad53c835f8b41c7ca5b3968a0f78e9bbf19954e731ef67669577 | [
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],
[
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0
],
[
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0.5105811097770538,
5.219379472070045
]
] | [
[
0.5804386678576692,
2.6164339408970494,
0.08249409999998789
],
[
1.8775800000000002,
1.7563199999999934,
2.541519999999997
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_15"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_4df5612bc0c3348961c452c78 | 4df5612bc0c3348961c452c78b7b988a0e0dcdc71fcdf8c80b6f1b83877bb8e3aef4663e28d9784b16ef4f0ea7fc1cdf04b889c7d8e1a927ff1d184aadbd6348 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.108386 | [
[
-0.1623934,
0.16131814,
-0.04844656
],
[
0.1623934,
-0.16131814,
0.04844656
]
] | [
[
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],
[
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],
[
0.00980127148663484,
-0.02076118779800385,
0.013345388999200156
]
] | false | 0 | unknown | null | null | null | 0.233971 | 0.233971 | null | CO_c95d273d02f061cd43532d593 | c95d273d02f061cd43532d593fa7338b96b47e8d83ba7ce2f0ef95ab1aa35b5ebb6990749fba9a35a5aa66031536eb4505b1b1abc5061e5cefb30d9f8e5ec566 | da109d64a2b71da1e55b8ff4a04ae5a587f1db29cae4e16241836e8a233f30627e85f218e4411bc6920cdccdb5775972c996e2964c8aec2d3ba5a91e41815248 | [
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[
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0
],
[
0.145166150655221,
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2.6479626494287736
]
] | [
[
2.583979999999992,
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0.395990000000001
],
[
1.2980500000000021,
1.5503799999999934,
1.9771099999999968
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998908_23"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Ti, |
PO_81ddbe79fd2df8caec703e486 | 81ddbe79fd2df8caec703e4869bd41a0703741e02e43cd37dfc44ccc96179769fb02fcab880c550c852eb0c0e94b6c99a5af6b5016cad412b4960691a2426f79 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -90.772563 | [
[
-0.14597812,
-0.56729282,
0.4916114
],
[
0.14597812,
0.56729282,
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]
] | [
[
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],
[
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],
[
0.012211964321530561,
-0.034253445068120676,
-0.012426976053400669
]
] | false | 0 | unknown | null | null | null | 0.76473 | 0.76473 | null | CO_273850c7ed605f5036e0ff345 | 273850c7ed605f5036e0ff345b9b699aa9855592ff3e5fcae8d310326359cb50519b7ae1a744a52e03271e09e0f7a4e8e5ca06bb1f6e4cf6f642f220420ec2ed | 273850c7ed605f5036e0ff345b9b699aa9855592ff3e5fcae8d310326359cb50519b7ae1a744a52e03271e09e0f7a4e8e5ca06bb1f6e4cf6f642f220420ec2ed | [
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],
[
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0
],
[
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5.743411087796854
]
] | [
[
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1.0053043497526946,
5.506200087796843
],
[
-0.6061619999999998,
1.6262800000000046,
2.7384700000000155
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_6"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_ba462a616444dfd80df79b330 | ba462a616444dfd80df79b330838a89256ba418db0eab31e0a8ec55e9c12065976b79266ca526eb4f2e97bd401c1d95799ccd2baa4fbde9b4f8a00f2cabbed9b | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -91.199527 | [
[
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-0.27727529,
-0.88787199
],
[
-0.18720338,
0.27727529,
0.88787199
]
] | [
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],
[
0.049882641503090894,
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],
[
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0.03689545976553049
]
] | false | 0 | unknown | null | null | null | 0.948812 | 0.948812 | null | CO_a196680ff159125abca89e42f | a196680ff159125abca89e42fc268766bb7c0cb0587af40eedb40b0dcd6a9cc8b74c7f72412cfc24bcc22d2406b135de14bdfa378c22f8e15c70454f02e72176 | a196680ff159125abca89e42fc268766bb7c0cb0587af40eedb40b0dcd6a9cc8b74c7f72412cfc24bcc22d2406b135de14bdfa378c22f8e15c70454f02e72176 | [
[
2.8928899652557574,
0,
0
],
[
0.9174756286011162,
2.959579586197834,
0
],
[
-0.3896616143137879,
-1.2480895413435376,
4.94640847064634
]
] | [
[
0.9345556633453553,
2.7824065861978307,
0.21506100000001413
],
[
1.7928000000000077,
0.8165539999999915,
2.5549000000000026
]
] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971875_4"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,U, |
PO_2e5da7490fbc33d7b99a372bf | 2e5da7490fbc33d7b99a372bfe3e7e17569424bb9d0afb24c3d4b6717b1c8b35cff3b777f7ea2893572e9deba53592f9eb820e32cbded5d9a8af37489834bd4a | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -52.484971 | [
[
-0.45788353,
0.08833676,
-0.10684914
],
[
0.45788353,
-0.08833676,
0.10684914
]
] | [
[
-0.029743766680483074,
0.010947165707138,
-0.01844442303448696
],
[
0.010947165707138,
-0.05574047385325572,
-0.034460656573824855
],
[
-0.01844442303448696,
-0.034460656573824855,
-0.018418014747503673
]
] | false | 0 | unknown | null | null | null | 0.478411 | 0.478411 | null | CO_1505e2425c732ae4994832a06 | 1505e2425c732ae4994832a0630dac925a4386fb9c5d404504bce3880f26c2e10da462c8bea0de9aa601ce262e7e3e51f09c706c470739dc15c07fe2cdddedd4 | 1505e2425c732ae4994832a0630dac925a4386fb9c5d404504bce3880f26c2e10da462c8bea0de9aa601ce262e7e3e51f09c706c470739dc15c07fe2cdddedd4 | [
[
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0,
0
],
[
2.4648354161653203,
3.6252030808040288,
0
],
[
-1.631977797638069,
-1.3376914155192265,
3.0738856169615403
]
] | [
[
-1.072650000000015,
-1.1928300000000043,
2.8159400000000026
],
[
0.6882789999999918,
-0.11996200000001249,
1.9797300000000075
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_7870_31"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Gd,O, |
PO_12df2b1dbdcd4377867b5db61 | 12df2b1dbdcd4377867b5db6199fc51102a53a7648adc7a26eb449a2108ab95b32dd1b03ace6293a519acc16a51a8617a01b7ea7f457d82268cd115723fb84eb | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.348228 | [
[
0.37690657,
-0.91859402,
-0.1006316
],
[
-0.37690657,
0.91859402,
0.1006316
]
] | [
[
-0.014551026464460068,
0.16264622978325763,
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],
[
0.16264622978325763,
0.022848884894925564,
-0.09891895304330732
],
[
-0.07037693038093294,
-0.09891895304330732,
0.049362163143106076
]
] | false | 0 | unknown | null | null | null | 0.997998 | 0.997998 | null | CO_8adbcd22e94674ec089a9823b | 8adbcd22e94674ec089a9823bfd339a88a5cb89c6e69bc1991b6e1ae784ce2aa2cfb1bedc960305b5f9005552e3ea5f3b43c51f6ade5be95a373edbd1e0a756c | bf65fceca9c902a205a3f35efd5736587ae614c3d8876109374abd02cfc4e849288a1997bac9929fc87bdd13cead5406f3be13424a1546b6d0ef997f1b58624f | [
[
2.825955253942773,
0,
0
],
[
-0.3208706512574175,
2.89285272108258,
0
],
[
0.3649189359051231,
0.7599641888250864,
2.6102953844421193
]
] | [
[
1.9236099999999932,
3.585359999999995,
2.5483700000000065
],
[
0.6591389999999965,
0.9792870000000067,
0.9678349999999977
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_998908_15"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Ti, |
PO_68b3db6c4eed091b5256c7a72 | 68b3db6c4eed091b5256c7a724b4c283b43dc4a20581f9b52d29de84d074ce6d4700d00908e951a47e67760ccaad638263b1494d27c21f109faefcef1ad573a8 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -51.379713 | [
[
0.84456133,
-0.14374037,
1.17227993
],
[
-0.84456133,
0.14374037,
-1.17227993
]
] | [
[
-0.025757279805639768,
-0.0016166000779032214,
-0.04882956951458719
],
[
-0.0016166000779032214,
0.053631645877527966,
0.023706933615742345
],
[
-0.04882956951458719,
0.023706933615742345,
0.017083256018511492
]
] | false | 0 | unknown | null | null | null | 1.451959 | 1.451959 | null | CO_7e3ada2edd6d811fc9c4509cc | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | [
[
3.2888124936640946,
0,
0
],
[
-0.4598912529863309,
3.1442153040365968,
0
],
[
-0.3876102606110335,
0.1095660402471738,
3.1248023993097322
]
] | [
[
0.44195299999999726,
1.579600000000009,
0.3156569999999898
],
[
2.0858000000000025,
3.0613099999999975,
2.303299999999995
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_7870_32"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Gd,O, |
PO_1fb1cef3b7aa2272bd760fe17 | 1fb1cef3b7aa2272bd760fe17620cee93ae76c195514e0e6bdc4c213fb1afd568dec6a79ae44fd0e44347e5150d63327fe91a7fd546e0c73a38bf4c230755234 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.069162 | [
[
-0.30814629,
-0.55550287,
-0.67318474
],
[
0.30814629,
0.55550287,
0.67318474
]
] | [
[
-0.00808238308553903,
-0.01774568208703698,
-0.023287254167627412
],
[
-0.01774568208703698,
-0.000667913534692367,
0.016286867684394562
],
[
-0.023287254167627412,
0.016286867684394562,
-0.00219853858449212
]
] | false | 0 | unknown | null | null | null | 0.925589 | 0.925589 | null | CO_a10c15cb77f2ea1d28e56b613 | a10c15cb77f2ea1d28e56b613287a66061954db8d0c03eb8620a27cb256e0641b0878691eca3ce383a5499334f7011478dcba0e350a0e7724b76cfe7cea4cc02 | f7dfa53b41c6d028751785a6802ee2e5da67c0b09721fb6fe0aa29516cd0aa099f0ac5c0e322fac20110562b70fa11db6342b3b25a11e557a54302c152db940b | [
[
4.801413515507301,
0,
0
],
[
1.0219178169267866,
12.22764509238517,
0
],
[
1.242424843516294,
-1.3040972012510055,
1.4703837832573847
]
] | [
[
4.133160000000011,
4.981290000000012,
1.364920000000001
],
[
1.861249999999985,
3.069950000000043,
0.7170529999999948
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-R2SCAN-2025.2__matpes-20240214_971648_29"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,P, |
PO_1a309580a5ebe1231a530bd80 | 1a309580a5ebe1231a530bd80db5003b62c0787b76421dd834cf0b2c9fc37fc2a0a5fd4444482256aa9fb4702b05b7d1f5f504b0e6a33c62710c268e47feaa5f | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -18.85195 | [
[
-0.15309078,
0.17922566,
-0.01772612
],
[
0.15309078,
-0.17922566,
0.01772612
]
] | [
[
-0.0021129547055240617,
-0.002271385908866209,
-0.0019422793714504315
],
[
-0.002271385908866209,
0.0019521398885712664,
0.0030548097672004177
],
[
-0.0019422793714504315,
0.0030548097672004177,
0.010232613762528823
]
] | false | 0 | unknown | null | null | null | 0.236374 | 0.236374 | null | CO_96aacf2ceecd843c0c3a95f21 | 96aacf2ceecd843c0c3a95f21edf2252fa4bbfff0ec48e38a803773afab952c832d686c7fdd6d55ea77e0851e8c26422b89b6cb360aefec3a825a8f0805f8486 | 96aacf2ceecd843c0c3a95f21edf2252fa4bbfff0ec48e38a803773afab952c832d686c7fdd6d55ea77e0851e8c26422b89b6cb360aefec3a825a8f0805f8486 | [
[
3.8108972579534885,
0,
0
],
[
-0.4348104260438903,
31.528487447506507,
0
],
[
0.5140576258942281,
-0.4453449503059727,
2.1515138876107454
]
] | [
[
2.0471799999999933,
10.237700000000022,
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-R2SCAN-2025.2__matpes-20240214_971648_23"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,P, |
PO_1994ee7eb24669451d9381aea | 1994ee7eb24669451d9381aea86b6fc95a4c5ecc321bbe220239e3c69e16eb7856b9fba0c58a470267c5ec35e983da4e26a4f8e0c65b5ed00c34c312bc12fd29 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -24.992674 | [
[
-0.94254774,
0.11381404,
0.36203326
],
[
0.94254774,
-0.11381404,
-0.36203326
]
] | [
[
-0.09941570433131615,
-0.047919378901974306,
0.02897206612390983
],
[
-0.047919378901974306,
-0.03417499798034751,
0.009023849937830775
],
[
0.02897206612390983,
0.009023849937830775,
-0.11590728171234592
]
] | false | 0 | unknown | null | null | null | 1.01608 | 1.01608 | null | CO_ba85c73854b9e87d82025d419 | ba85c73854b9e87d82025d419df3220cd68d45f6ac4901f251b5b3887a4ae1fe93e8cbf7e08c778498a0111721c621fe535b07e35cdf63fd6623dec1546e2801 | a1003a0d31063e645437295a8ce37adf4fc9add8f96fde425a237c532ff028a6280018e9041202ddf8ecbb96e55d12466eb6e9cade6b194ca013affeb39a8cdb | [
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0,
0
],
[
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2.715817742906436,
0
],
[
-1.5811083465516165,
-0.4969976642528237,
2.8089882403201507
]
] | [
[
4.160362528867669,
2.130739999999994,
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-R2SCAN-2025.2__matpes-20240214_998903_4"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,N,Ti, |
PO_89066a2acdf2a8d82625d49c5 | 89066a2acdf2a8d82625d49c5fa44497917a2594284a37b4a621d5497d49891a96c45d86c64fe4cc6f9fb73de6fdf336777988e4058be66193573149d1ebd37e | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -19.111294 | [
[
-0.36059775,
0.26553376,
-0.28426993
],
[
0.36059775,
-0.26553376,
0.28426993
]
] | [
[
-0.004342982670990177,
-0.0026483827468917216,
-0.005638618728245519
],
[
-0.0026483827468917216,
0.004138744108429821,
0.0033999866801701366
],
[
-0.005638618728245519,
0.0033999866801701366,
-0.0006011885128613656
]
] | false | 0 | unknown | null | null | null | 0.530423 | 0.530423 | null | CO_2cac67659d615af87ac2bfbb6 | 2cac67659d615af87ac2bfbb62df8c928b625f227226c5bf8751bd8c0d5dd1b619dd100668f4d8d5ab433497e3b83f579e2812b64a28593ebfd164ade861486d | f74a5c5b772e4e2bcdac925aa46dcc7b32f03b8ddefbe6686a433ca93ae89b288d0fcd7df7513158ca411aaddadf60c9c927b2191814fed6513d416cbf4e32c3 | [
[
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0,
0
],
[
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11.349371588247942,
0
],
[
1.165935856740368,
-1.0554478330438881,
1.8297578314333234
]
] | [
[
3.042789999999988,
4.290220000000026,
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-R2SCAN-2025.2__matpes-20240214_971648_17"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,Ga,P, |
PO_ce7a5f9f5a913a1af7b949b13 | ce7a5f9f5a913a1af7b949b135307c819604577f718c37f64ff019013b26d937b9f026edfeb37a530297fd7036b5fa786d4347214225dca28ade367b3e57e0b0 | 2026-04-27T17:51:06 | DS_q1zgft23gdbl_1 | 1 | VASP 6.4.x | DFT-R2SCAN | -83.089478 | [
[
0.011809,
0.26114156,
-0.57472958
],
[
-0.011809,
-0.26114156,
0.57472958
]
] | [
[
0.04095813060062848,
0.005579090047847988,
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],
[
0.005579090047847988,
0.06642851704879903,
0.00875545550839185
],
[
-0.03573463114285883,
0.00875545550839185,
0.043807118871173084
]
] | false | 0 | unknown | null | null | null | 0.631386 | 0.631386 | null | CO_04960ce5f3eae21f552a2046c | 04960ce5f3eae21f552a2046c9489445a08176bcbd0d75f589decb43decf158ad2766fe8e47df4b11a497cee5844397aa2eb1be131ab43d246bc9bf311032cf1 | 4e13c041879ccc0e546b07fcce14165ce59779b461f0d3139c0e7a68e59d62da8ef3b8a6ecd7e8e4eb367a894caac8e99cd4ab9756e468b817c1482212cef824 | [
[
3.296016926997056,
0,
0
],
[
-0.3632786723155878,
3.2112229316584466,
0
],
[
-0.7406638522880291,
0.0401634256609978,
3.1993071626080365
]
] | [
[
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-R2SCAN-2025.2__matpes-20240214_998901_6"
] | null | {"input": {"ALGO": "Normal", "EDIFF": 1e-05, "ENAUG": 1360, "ENCUT": 680, "ISMEAR": 0, "ISPIN": 2, "KSPACING": 0.22, "LAECHG": true, "LASPH": true, "LCHARG": true, "LDAU": false, "LMAXMIX": 6, "LMIXTAU": true, "LORBIT": 11, "LREAL": false, "LWAVE": false, "METAGGA": "R2SCAN", "NELM": 200, "NSW": 0, "PREC": "Accurate", ... | true | true | ,C,Th, |
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-R2SCAN-2025.2. ColabFit, 2026. 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-R2SCAN-2025.2. ColabFit, 2026. 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_1
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
MatPES-R2SCAN-2025.2
Description
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and the Materials Project. The v2025.2 r2SCAN release contains 386,544 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. v2025.2 removes a small number of duplicated structures present in v2025.1, and the original files add Bader charges and Bader magnetic moments per atom. The previous version of this dataset (MatPES-R2SCAN-2025.1) is available from ColabFit. There is a companion dataset calculated with the PBE functional (MatPES-PBE-2025.2).
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
386520
Number of atoms
3049029
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, formation energy, atomic forces, electronic band gap, 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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