last_modified timestamp[us]date 2026-04-03 17:36:36 2026-04-03 17:43:12 | dataset_id stringclasses 1
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value | energy float64 -2,129.5 -0 | atomic_forces listlengths 1 243 | cauchy_stress listlengths 3 3 | cauchy_stress_volume_normalized bool 1
class | electronic_band_gap float64 | electronic_band_gap_type stringclasses 0
values | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 0 789 | mean_force_norm float64 0 230 | energy_above_hull float64 | cell listlengths 3 3 | positions listlengths 1 243 | 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 1 243 | nsites int32 1 243 | nelements int32 1 8 | nperiodic_dimensions int32 3 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringclasses 1
value | property_hash stringlengths 128 128 | property_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | configuration_id stringlengths 28 28 | structure_hash stringlengths 128 128 | has_forces bool 1
class | element_filter stringlengths 3 22 | has_stress bool 1
class |
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.194421 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -12.737481 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.382388 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.319766 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.009374 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.134997 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.364701 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -12.598672 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -12.832114 | [
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],
[
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11.979316218247927,
0.7089533547762669
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999484_9"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | aec97d7eac5e1713afb1ef0103fa8dcc09b602f94c7eeb4be7643b6769a27e318cd5ae5349e5dbc503694fa1648407c85e7b4df6b84996c7170c364023efdc60 | PO_aec97d7eac5e1713afb1ef010 | 2f99d0a914360ba50025107465cf65404c450a143429dd47d3ee942f6361cdc32ce72ed4549ad4aa49a66ace8171e0231da9a0fdcf0fa224d482a222b3cfb971 | CO_2f99d0a914360ba5002510746 | 2f99d0a914360ba50025107465cf65404c450a143429dd47d3ee942f6361cdc32ce72ed4549ad4aa49a66ace8171e0231da9a0fdcf0fa224d482a222b3cfb971 | true | ,Ti,Y, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.336095 | [
[
-0.34387202,
0.48311456,
0.10939478
],
[
0.34387202,
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] | false | null | null | null | null | null | 0.603005 | 0.603005 | null | [
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] | [
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],
[
0.132292000000017,
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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-PBE-2025.1__matpes-20240214_999484_4"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | c1721f6e77a2a17d2f08e5e67db142afa2259e64f40d58be63c28b283a51ce5badad9e8108a3458729e6436a746bc7f03dae32723a2e8c931a1ca9eff187316b | PO_c1721f6e77a2a17d2f08e5e67 | fd6c0ac1c23d440f6cadcc68836a00131e4ed7e41ff827a34f53b7ecd4da2007f4fa4527462552402e6959f077381fa30314426dc9bb9d6789c58fbc18c62f8a | CO_fd6c0ac1c23d440f6cadcc688 | fd6c0ac1c23d440f6cadcc68836a00131e4ed7e41ff827a34f53b7ecd4da2007f4fa4527462552402e6959f077381fa30314426dc9bb9d6789c58fbc18c62f8a | true | ,Ti,Y, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.678947 | [
[
1.0673519,
-1.18092601,
-0.60122654
],
[
-1.0673519,
1.18092601,
0.60122654
]
] | [
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[
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]
] | false | null | null | null | null | null | 1.701558 | 1.701558 | null | [
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0,
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[
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] | [
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],
[
1.7502600000000015,
0.9833899999999969,
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_53"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bf127ef3db96269363ef2043f9aac7a7e910d1f58171ea76aa2087afa6c08d6f48a3e4b00fc21e120060e19a74f8e63742d3fda99cfc8cd6e3398a1583ff92d8 | PO_bf127ef3db96269363ef2043f | bfa5988409c77b539dff8455d74ca9fc4d06d7a49202673262ec03f2cb55a9a84f6da92eae75ee641fb048f9917927fb8cf4877f82d6ab68ac98f8a69ce3460e | CO_bfa5988409c77b539dff8455d | a64cf823588e64240db0eca9d54cf76a954a94e079670e7818f9a6c6b112587cfabf19cbc5f99bf6aaa3fe955bf5e253dc8913c245a73c36b3221cf2870ed69b | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.852009 | [
[
-0.97978088,
0.22603357,
-0.49519583
],
[
0.97978088,
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] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 1.120839 | 1.120839 | null | [
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_47"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 51da2237fb76ce53efcb545538426cce4c3397c503f21ed5c5dcf2853fcc818efc3e6aacb288fbb4050d3f32d9801a30edba1a2f465eb47eff839ec6f4005b56 | PO_51da2237fb76ce53efcb54553 | 43cdcefe3697fe8eed6aa9ec158a88415fcefdbaa37a19c68946cab91f3b81ef72f95b6b2604d8706a078c3ee4f3a37acf9a96438725053dcb1f7ef1340fde4e | CO_43cdcefe3697fe8eed6aa9ec1 | a5f430aaed18e77c9263c8c35b65514af97c5b3e83f8a390e46e7bed5fb2158d3b477044edcc41db8c8100ec2f6fc914e5e9662ff9665fddfb7495dfa79396d4 | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.66118 | [
[
0.2354674,
-0.12571004,
0.2758043
],
[
-0.2354674,
0.12571004,
-0.2758043
]
] | [
[
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[
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],
[
-0.042364936224139914,
0.03170608049107291,
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]
] | false | null | null | null | null | null | 0.383818 | 0.383818 | null | [
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0,
0
],
[
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0
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[
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] | [
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],
[
3.000130000000005,
2.1059500000000058,
1.0854099999999949
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_41"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 753d257684e726c8812339cd759d2ece291ebfb5924a08130b522f5e65b443d76f3d7419ffee2b946df31af8226e8a978f6e1b348502c1237958445d7d60e17b | PO_753d257684e726c8812339cd7 | bd3c0e512a92e3320c2325f2aa3cb2b2b242fb786d9b646bd8597d8074293168300f36bdbcb7455870b2c876dd5a0b14ca37c00cbdf2b2b27354213d018382c0 | CO_bd3c0e512a92e3320c2325f2a | bd3c0e512a92e3320c2325f2aa3cb2b2b242fb786d9b646bd8597d8074293168300f36bdbcb7455870b2c876dd5a0b14ca37c00cbdf2b2b27354213d018382c0 | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.505951 | [
[
-0.2761792,
0.43346117,
-0.72292655
],
[
0.2761792,
-0.43346117,
0.72292655
]
] | [
[
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],
[
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],
[
-0.0032478161099378337,
0.03293159600821957,
0.07613361506242246
]
] | false | null | null | null | null | null | 0.88701 | 0.88701 | null | [
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0,
0
],
[
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2.718133904186102,
0
],
[
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]
] | [
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],
[
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-PBE-2025.1__matpes-20240214_999473_34"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | a96e69c532e49788ae446e9a88ef224d84543513c45bb9e9ebb8db51d85913ccb6500c8d92ce890963bbc289a94577b7c8b26c2d814fb9f60164f1f704925345 | PO_a96e69c532e49788ae446e9a8 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | CO_99a396199f93e8f800ce8cf90 | 99a396199f93e8f800ce8cf90cbf46c7ad38d269fb8fc842701c404726e65d5753d694765baf80f3092bc3f82229d014fdde670653e2b9c3cef14a54c7298fdf | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -6.892087 | [
[
1.24732403,
-0.24727697,
1.19013135
],
[
-1.24732403,
0.24727697,
-1.19013135
]
] | [
[
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],
[
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],
[
-0.02645587056989716,
-0.004056386927400608,
-0.02729070586373145
]
] | false | null | null | null | null | null | 1.741659 | 1.741659 | null | [
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0,
0
],
[
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0
],
[
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]
] | [
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2.239250000000009
],
[
4.582477947198559,
0.07713709999999177,
0.8627620000000041
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_29"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | cfb845769582cdf68b8ca2a260cd836f4b147f25923d380a78af2cb31c16aee82fdc26b4bf8dbdf08e07f150c42d27960c30a0df8a8059e257cbb97d71fa1bc2 | PO_cfb845769582cdf68b8ca2a26 | b2a8e9b2b42f79f6f82ae90208c6d3af5e401fe5402841c2ae5d67e4cf0ddb5dac8618d8d031ef057887db28a179e71302b4f92de6a7f1aa21d5191de879a591 | CO_b2a8e9b2b42f79f6f82ae9020 | b2a8e9b2b42f79f6f82ae90208c6d3af5e401fe5402841c2ae5d67e4cf0ddb5dac8618d8d031ef057887db28a179e71302b4f92de6a7f1aa21d5191de879a591 | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.946611 | [
[
-0.48045246,
-0.3743655,
-1.58966031
],
[
0.48045246,
0.3743655,
1.58966031
]
] | [
[
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],
[
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],
[
-0.028763410732450506,
0.017741224032970238,
0.07672674362119865
]
] | false | null | null | null | null | null | 1.702352 | 1.702352 | null | [
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0,
0
],
[
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2.803490788666095,
0
],
[
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0.3773335826203528,
5.469414126069664
]
] | [
[
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0.0659842999999953
],
[
0.39448799999998907,
2.7145700000000073,
2.6196000000000175
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_54"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 206933d24a354b5eda59aa9c14ae64ccc306058ba753d07fc672dc0c4c789abeb4405a86d532d00dbba8de19661fdf2e199bd7117e9ad36eeb60ebe813388645 | PO_206933d24a354b5eda59aa9c1 | 153374ad28cc162ecdc7c2cfae322fc4ad394962862c5104668193dd9077ff862e9b9362bdaebe152b504e19b6f3c8de0635a1c65515d1ab9384d95a4ec264dc | CO_153374ad28cc162ecdc7c2cfa | 2fb2f2f4e4b5dca3cfec742654e8bad4c0901207cb2160e6d85a231510a78efe19a142d00acc88e8a5b897911e8b1f3f8087cd65a16945b36a03b20018f939b0 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.381169 | [
[
0.05655234,
-0.0019384,
0.03921737
],
[
-0.05655234,
0.0019384,
-0.03921737
]
] | [
[
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],
[
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0.0002907529319504099
],
[
0.006099437623250582,
0.0002907529319504099,
-0.006645247934452946
]
] | false | null | null | null | null | null | 0.068847 | 0.068847 | null | [
[
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0,
0
],
[
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2.7849946393571994,
0
],
[
0.0298680433454313,
1.411316726234027,
5.633025738981688
]
] | [
[
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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-PBE-2025.1__matpes-20240214_972495_51"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 725242e4640bc29c2d15baa1b03ead287cf596b72991c854ceaa36223a2e54ee66d3d053bec9b6face49f080606a261eaeae8ec6776301e7d1f794d477dfe015 | PO_725242e4640bc29c2d15baa1b | 2129b75e8eebf91eaa727c29112b3c256b7edd13f5617bb3affe88e3dd93f214d6d01f505e37b1fac0dc9eefbc54f7aa89db03c01e3ceeea2386e2ea4079971a | CO_2129b75e8eebf91eaa727c291 | cbcc536af6887057c68543561d845dfbe88c03ccc5740837148f956e6721fc203b814fd029f8269ca38ff17eba76c2084bee91d912888290e08bfdf54623744a | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.452999 | [
[
-0.0164799,
-0.16901851,
0.66758963
],
[
0.0164799,
0.16901851,
-0.66758963
]
] | [
[
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],
[
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] | false | null | null | null | null | null | 0.68885 | 0.68885 | null | [
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[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_48"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 3801fd58c4529fb77d180d738d06cb01f52c4d636605373951062f28f76bb144d8e4f77a0d56f22c20045263f56402f3475a613185685166a89a30f6fc6f9cdc | PO_3801fd58c4529fb77d180d738 | a00aef82a70bf4ac3a7ed224673aa61a88b067817aee80c8f7135a92e92256968ba406c7180ed16b6f003a2c81f5357cf051b2fc666d276735d0e75248c1120f | CO_a00aef82a70bf4ac3a7ed2246 | a00aef82a70bf4ac3a7ed224673aa61a88b067817aee80c8f7135a92e92256968ba406c7180ed16b6f003a2c81f5357cf051b2fc666d276735d0e75248c1120f | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.119677 | [
[
0.41611592,
-0.40267432,
0.20474551
],
[
-0.41611592,
0.40267432,
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[
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] | false | null | null | null | null | null | 0.614182 | 0.614182 | null | [
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[
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[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_41"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 20550cdb19209de0a315f6a142aaef371ecc5606368591aff3a8233e6bd1d1ad8d60ca6e137410fb633a56919b75494ace4c24e607fbc01318d2d691d7ea33d0 | PO_20550cdb19209de0a315f6a14 | 704845e42fd6b5ff56dc8593912f758d690ed5f984aa725ebdc76324f7d5eb97968a6cf217fa91c51a46f0d24c5ba95d26e1d01eed9d68095ca2eecfee7c8cac | CO_704845e42fd6b5ff56dc85939 | 900c570ea11b9a4a8065264a0fab32ac5b1022b735cf66fd78f3a01947cd0e876f2d6075ca363d6d21651a5caaf0fa9315814f8063834c253ccc3115b884fb63 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.75535 | [
[
0.0260542,
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0.24603227
],
[
-0.0260542,
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[
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[
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] | false | null | null | null | null | null | 0.24842 | 0.24842 | null | [
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[
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[
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] | [
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],
[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_37"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 93f3f5e9b2271041b043a9705f67ec5d7709a8031f2b67891da891cb332602880f598529b6f748f2693b034e47a2e4a41bef97bbc1c4ce174088226b1cbc1085 | PO_93f3f5e9b2271041b043a9705 | f646a0752b72005f717734133dc721c64ec5c8b527961c071d217da957eb77f07d0c467957a9486ca63a312752a5947389d9850d43d8296fa5b9490b47c0324d | CO_f646a0752b72005f717734133 | 79d00d91ed1950d69e7eaab5e55480fe9b3b9a733e44acedc174079590644a6c0da715d7f7a837d97e56b2c01a720d8b6b76853fc47862c99a927714fcceda71 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.619766 | [
[
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],
[
0.20319454,
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[
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] | false | null | null | null | null | null | 0.306807 | 0.306807 | null | [
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[
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[
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] | [
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],
[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_34"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bee9ad7faee20aa9b6c2c426128014b7181eac2f27e67da6ea43643e6cfd999d292aaf69a5346e8bde0f8b15a960633307f4462706f8461017d583608b99d102 | PO_bee9ad7faee20aa9b6c2c4261 | 4d9bde88687230a6c14dd93ba8d0f913f218f27bf3659f378c9e3414c608e8d29998855efe6464c7c1687a3225fe1de48a2a3d2efd64627650724db42b5b5964 | CO_4d9bde88687230a6c14dd93ba | 4d9bde88687230a6c14dd93ba8d0f913f218f27bf3659f378c9e3414c608e8d29998855efe6464c7c1687a3225fe1de48a2a3d2efd64627650724db42b5b5964 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -8.031652 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0
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[
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0 | 0 | null | [
[
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],
[
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0
],
[
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] | [
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0,
0,
0
],
[
3.012589999999989,
1.7393199999999953,
1.2298800000000032
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_0"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 6892c2cc7378cb22917a66c863ec8d16be9339aea306575ebbe79e5c7a2857c2f88094dfba7ef3319d644ef7d3d64cbf60b9b89589b56ca3ada692938aa2a34b | PO_6892c2cc7378cb22917a66c86 | 1ac4d92c19a7bea8ba902c33297e3db283607d580abf48a44dc21f3ed02745bf964d4cac4463099095946a1ec07b587f041ef8b62a80e951297ffae14c26dd91 | CO_1ac4d92c19a7bea8ba902c332 | 1ac4d92c19a7bea8ba902c33297e3db283607d580abf48a44dc21f3ed02745bf964d4cac4463099095946a1ec07b587f041ef8b62a80e951297ffae14c26dd91 | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.388944 | [
[
0.27994935,
0.00541309,
-0.39251517
],
[
-0.27994935,
-0.00541309,
0.39251517
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] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 0.48215 | 0.48215 | null | [
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0,
0
],
[
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0
],
[
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] | [
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],
[
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_28"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | bff3707e6b39686b35fcaf7f8dbcfda419dd88c2ff8fe731d2945eb4cf511d7fa5e52160e952685fdee7a3a0b9ab44d8502dfdf2baed7e9c3e265e9be4cb3cbb | PO_bff3707e6b39686b35fcaf7f8 | 2cef9b17fd0d02a59e4eab00d1026fcd43069e74c7585b924fcfdcc92091924c9f578abd84306df6d9f8475464d3982808b8f895ad93a585b27beb718777bee4 | CO_2cef9b17fd0d02a59e4eab00d | 2cef9b17fd0d02a59e4eab00d1026fcd43069e74c7585b924fcfdcc92091924c9f578abd84306df6d9f8475464d3982808b8f895ad93a585b27beb718777bee4 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.500379 | [
[
-0.27466489,
0.44617824,
0.32687423
],
[
0.27466489,
-0.44617824,
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] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 0.617546 | 0.617546 | null | [
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0,
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],
[
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0
],
[
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] | [
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5.434459999999999
],
[
1.884770000000002,
0.8736089999999965,
2.8591700000000015
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_25"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 32e7dfbb143dac5fe4516ff542e0f5b036bbee00598a1b0447ca08950ef7d9867b362e5d2b495a4ab343fa2e6c08cae5f5ccd8c61aaf6e83c4e64a6aee24054b | PO_32e7dfbb143dac5fe4516ff54 | fd47196f5ab1279039131b75c62cf28d534cadf10d7b27b24c93a90c0f491985d6b7fb7e07a4c8756f2454028fa6bc9607bb5fe5f376571da050c96e89b97c43 | CO_fd47196f5ab1279039131b75c | fd47196f5ab1279039131b75c62cf28d534cadf10d7b27b24c93a90c0f491985d6b7fb7e07a4c8756f2454028fa6bc9607bb5fe5f376571da050c96e89b97c43 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.618265 | [
[
0.10081751,
0.02709168,
0.48469097
],
[
-0.10081751,
-0.02709168,
-0.48469097
]
] | [
[
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],
[
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],
[
0.0034679168812397645,
-0.025282425810067094,
0.0003575629943432514
]
] | false | null | null | null | null | null | 0.495806 | 0.495806 | null | [
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0,
0
],
[
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0
],
[
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]
] | [
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5.575179999999991
],
[
3.7427899999999954,
1.55041,
2.831070000000018
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_22"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 44c803cc7bfd8cb607936991618200f3adaaf1b679cbad06d9bd5609cf80cd3fe2f45e026eb845b8f0e91c5fd20b92eed600a8dc40d65522cb8939ab00180770 | PO_44c803cc7bfd8cb6079369916 | ed384fecbac9e02d9135dbbea906816423a848d0bdad07a755c87a8932452e5955f49ab43955c1e149a015d218ee75b3eb6d5965ec2b80f0e756facee8793ee7 | CO_ed384fecbac9e02d9135dbbea | ed384fecbac9e02d9135dbbea906816423a848d0bdad07a755c87a8932452e5955f49ab43955c1e149a015d218ee75b3eb6d5965ec2b80f0e756facee8793ee7 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.424396 | [
[
0.64397311,
-0.25989741,
-0.60559708
],
[
-0.64397311,
0.25989741,
0.60559708
]
] | [
[
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],
[
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],
[
-0.0669075871650617,
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0.07187995950939294
]
] | false | null | null | null | null | null | 0.92141 | 0.92141 | null | [
[
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0,
0
],
[
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3.6669186673860557,
0
],
[
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] | [
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],
[
-0.013219200000003314,
-0.5966030000000102,
1.6414500000000014
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999469_4"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | d2f362c125e3d7daaf5b528a6b82a5623e3c655214db1a047b5d6ae0b6eb8fb00e40d803ae10a3136a4a36557042e6232b22ecfd0625e66ad1f32f86ceb4c31e | PO_d2f362c125e3d7daaf5b528a6 | 07b79e4de2e1e3679085436640d623655afc4e4269458577300c932b0d7ba2916598ed9bfc7e2728982237e2e8846cae20d07315d123281b3bc427adbb5e5aea | CO_07b79e4de2e1e367908543664 | 7d2377c681dabb2127a6adfa48a4b0705df12e9f87faeefd4aa529850162b2f69eb03b3b49130e3f19e98c364e7a5fc27f0c47ab21d18151becf6c810117d06a | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.689327 | [
[
-0.21906786,
0.20384023,
0.4384513
],
[
0.21906786,
-0.20384023,
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]
] | [
[
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[
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] | false | null | null | null | null | null | 0.530831 | 0.530831 | null | [
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0,
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[
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[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_16"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | a2c09d8d36f8ae55ef47fc74db41126037024c52293661d4eb325fa49201c81d37c820bfa817434c76156a167d38e17076bf5e18f0ed2e4451f8adbba286f7e4 | PO_a2c09d8d36f8ae55ef47fc74d | 8519e513825fa0b3b2f7ba94d0764c3ee0a343235f5981f21c69a9810de5eed97eceb30f9619c7fbd32aab14b70a45cdce31d4e79f1cf609c5e5b2e11e809048 | CO_8519e513825fa0b3b2f7ba94d | a4dcba1ba790ce090cbce9963f8833e75d645c43ad3f4dd70de5ee8059746a4b40ad1a8aea8b4cd7414df234e7711f9978cabe8c7fa7ef7675acdfb2acd00f80 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.75931 | [
[
0.03766709,
0.2627315,
0.33151539
],
[
-0.03766709,
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[
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] | false | null | null | null | null | null | 0.424675 | 0.424675 | null | [
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[
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[
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] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ce62419f572f6c5066737c94ab9a4c10b54baec52d0d18ce8188c1c1d15c3c4b9574f54279024df14647659917d1d8f0716c44a90fe779b205351fa804838ae2 | PO_ce62419f572f6c5066737c94a | 07afdc93fd05449f6f9089ac84a54d991717ca1c003a8b0ae88c43457a732990043bf17f523cb594334d413d0effcac59769656931edcccd29179e4213212f0b | CO_07afdc93fd05449f6f9089ac8 | ce17a39bd39b9f43be405b13ec85c05fa6534d917bf36255a9da8ee9ab9423488093b35c14d4f9c3abcd7ec0b01e21cc954da38704ea32bcdeb03b6cc82cad25 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.556814 | [
[
-0.15543324,
0.47222578,
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],
[
0.15543324,
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[
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] | false | null | null | null | null | null | 0.633313 | 0.633313 | null | [
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],
[
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]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8240df95e508bd8ad7a469fd289b88a63781ea4f40e0102ea719a8e348117843d74e484862e286645023f96431710c2500cf3c3cdfaad56f46810458a8495b54 | PO_8240df95e508bd8ad7a469fd2 | cae2d77697b806192f2b19633493d859a9b28b2739e84955ba20271849f38cc793e2fffcd2caf5dead6413ec3f9c33cd93dc66008e447d7ced53fa4331be6e06 | CO_cae2d77697b806192f2b19633 | 46badb9bf5880105529e0b0c8eaec3b0672ec1651b7ba15d70c2366f1df2099c505736dc43f8df436db51da3eca2f7994dff09defbe89b22374ea92bc13ffc12 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.504077 | [
[
-0.23986795,
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0.01844001
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[
0.23986795,
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[
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] | false | null | null | null | null | null | 0.477783 | 0.477783 | null | [
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0,
0
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0
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[
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[
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0.765759057595888,
3.80550889837014
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_998945_70"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 1062f9476d39bd6dd556a587f5ffe4a68c082bf0272a8dce784d8a8c3f6663c88d13d89386b3a97ffde027465ddf6b44172da8908bb95d59f5748839a44f7bdd | PO_1062f9476d39bd6dd556a587f | 5feeff6b2cf07437b919ab7e13acdc70a2eff2795ee6979c29ac46b30c54506646942ee586c86747acbb6e1e3cbd0d6db86e64b8778a340f5ec6e3701db8ce18 | CO_5feeff6b2cf07437b919ab7e1 | 5feeff6b2cf07437b919ab7e13acdc70a2eff2795ee6979c29ac46b30c54506646942ee586c86747acbb6e1e3cbd0d6db86e64b8778a340f5ec6e3701db8ce18 | true | ,Ni,Ti, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -12.991378 | [
[
0.06204092,
0.23729404,
-0.40154033
],
[
-0.06204092,
-0.23729404,
0.40154033
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[
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],
[
0.01930791147392581,
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] | false | null | null | null | null | null | 0.470523 | 0.470523 | null | [
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0,
0
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[
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0
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[
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] | [
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],
[
0.920553000000005,
2.4716800000000103,
1.8621400000000072
]
] | [
true,
true,
true
] | TiY | TiY | AB | [
"Ti",
"Y"
] | [
0.5,
0.5
] | [
39,
22
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999484_58"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 9ca35b9976514009cce57ba96f6dfecf2a10ef31c83667cc8a3b2450cb0fe38e5c35ead86792e420d2a9685ab6e25af7c49882cd189ed2911bf8b86920b27d19 | PO_9ca35b9976514009cce57ba96 | 3c0c24dbadc761e8fd70132491054f15e090c1f39076bed8031f4d0e3662babfd97e2d111a17d93fdd3d4c6e7e0a85e12a946ad73f3a4a150a4d3225a42b4bbe | CO_3c0c24dbadc761e8fd7013249 | 3c0c24dbadc761e8fd70132491054f15e090c1f39076bed8031f4d0e3662babfd97e2d111a17d93fdd3d4c6e7e0a85e12a946ad73f3a4a150a4d3225a42b4bbe | true | ,Ti,Y, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.160113 | [
[
-0.27457508,
-0.0386991,
0.29531533
],
[
0.27457508,
0.0386991,
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]
] | [
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[
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],
[
0.017220105493877397,
0.0002456576789913923,
0.012220581941973124
]
] | false | null | null | null | null | null | 0.405093 | 0.405093 | null | [
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0,
0
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[
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0
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[
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] | [
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],
[
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1.9229399999999983,
2.7567900000000174
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_47"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 4420a917e1b424fdd270a29ebebebf8c0aa7b3bb14ffa5451bd5533daee3a81c13c3fff9acf254c750a45785b23cefd5c4c94babb09aabc3d923c801649d42cc | PO_4420a917e1b424fdd270a29eb | a9ec1f6be4b9fd2b4216014f43474667abda2e431cacb9c9bd7139c64131f042ad98e5c1514c20171070da270adab67095cc5b37a490bc62e517004c0c8c909e | CO_a9ec1f6be4b9fd2b4216014f4 | e9fd5e6a7a84b76f34dbb863d2c573af2d8d526912610150ed30affdeadfce6b31dae4779439d381eb5098b5d60b5edfd629fd92b7aa051dd5c9f907c839598a | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.880077 | [
[
-0.84363628,
-0.49945186,
-0.40120772
],
[
0.84363628,
0.49945186,
0.40120772
]
] | [
[
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0.004455075830800689
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[
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0.05106405754388599
],
[
0.004455075830800689,
0.05106405754388599,
0.06939914483615463
]
] | false | null | null | null | null | null | 1.059312 | 1.059312 | null | [
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0,
0
],
[
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0
],
[
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2.456007753680696
]
] | [
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1.5986807155554341,
2.003909168755959,
2.022660000000003
],
[
1.5501000000000116,
0.40232499999999294,
0.8063180000000046
]
] | [
true,
true,
true
] | NZn | NZn | AB | [
"N",
"Zn"
] | [
0.5,
0.5
] | [
30,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_999473_13"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | a57511a63091bda3e9fa039988873d6b2b48c7f3e9d8b7fe385518d3eac5fc463456550002300a264d77367c527f1329a4599ee5559046e14791b7d47a16e66a | PO_a57511a63091bda3e9fa03998 | ede68ba9a94c8008b7357c0cc3abbd181996a499512f645912eb7850f66cec6ecb67b4aef35254e04dd106ecab4f1631501ef209a5220eb024dbe8ac0ed7558a | CO_ede68ba9a94c8008b7357c0cc | f2f4a9e1fcfd70bf55f7f25263037b3faf70ca710fca4069a16bda9436cd1d645d44f9c75965775e8e9012ad8d7f1ca4593e92f60d1fe7644edcd15fe4ba20a6 | true | ,N,Zn, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.480258 | [
[
0.18359896,
0.05930573,
-0.060419
],
[
-0.18359896,
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0.060419
]
] | [
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],
[
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],
[
0.041893812990783104,
-0.0376607688607211,
0.034081755769682
]
] | false | null | null | null | null | null | 0.202179 | 0.202179 | null | [
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0,
0
],
[
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2.883343582187223,
0
],
[
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1.5765680668891482,
5.653917527840144
]
] | [
[
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3.080148066889149,
5.558069327840149
],
[
0.019422699999996025,
0.8679700000000043,
2.7591199999999882
]
] | [
true,
true,
true
] | SnU | SnU | AB | [
"Sn",
"U"
] | [
0.5,
0.5
] | [
92,
50
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_972495_3"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 902358c4af2895f0d86c5100e50f7eb40f70e0defa30eb0932389dd03f421743325b5a36373712ba8b65b0089857c775d2526d815a783db6d3ef20eaaf38d3c5 | PO_902358c4af2895f0d86c5100e | 3b9a0141527db913acdd746217234d8c59d16c94af978f58f7a7969fb9722d492035f33f5cb3c8fa522a46a383260406509ad4b4dd82f99a52630fd7b0e714a0 | CO_3b9a0141527db913acdd74621 | 3b9a0141527db913acdd746217234d8c59d16c94af978f58f7a7969fb9722d492035f33f5cb3c8fa522a46a383260406509ad4b4dd82f99a52630fd7b0e714a0 | true | ,Sn,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.376914 | [
[
0.17931014,
0.63185097,
0.01853588
],
[
-0.17931014,
-0.63185097,
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]
] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 0.657063 | 0.657063 | null | [
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0,
0
],
[
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2.318595647149178,
0
],
[
0.0151140718295949,
0.2144908672437796,
4.069309001014762
]
] | [
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1.777909999999995
],
[
0.38367007182960505,
1.1479308672437765,
3.8357910010147744
]
] | [
true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.2605 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.91492 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.280831 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.403753 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.278722 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -14.140933 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.473207 | [
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22,
28
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.806902 | [
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40
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1
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.455376 | [
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true,
true,
true
] | NiTi | NiTi | AB | [
"Ni",
"Ti"
] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.972656 | [
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true,
true
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0.5
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92,
31
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.98045 | [
[
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true,
true
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0.5
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22,
28
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1,
1,
1
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.265454 | [
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true
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0.5
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22,
28
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1,
1,
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.079278 | [
[
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[
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] | [
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true,
true
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"Ni",
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0.5
] | [
22,
28
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1,
1,
1
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.648198 | [
[
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[
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] | [
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true,
true
] | NiTi | NiTi | AB | [
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] | [
0.5,
0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.638008 | [
[
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[
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] | false | null | null | null | null | null | 0.792667 | 0.792667 | null | [
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] | [
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true,
true
] | GaU | GaU | AB | [
"Ga",
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 8c5b90b7b3c9a4f187a3a4d8e280da89889e2afd68e9755fffe088f64d79f9029a74ae2cb1e03c10a2c69b4d8bb408ab106d31fd1151ac1bb5637bfabf06d372 | PO_8c5b90b7b3c9a4f187a3a4d8e | 710b26e3677ce1677d5118399ce20edfa5370415be2d74adc1a99d95b18f7d4d5fb27d4e9aeeaadcd7a8bf617e76e17042db65cab2fc35c2b5024f6ee31838a0 | CO_710b26e3677ce1677d5118399 | 00ff84fa55689b85829cd5b994634b9f961db7243b3a6710b34c5a5979eb5a843d6abed11e24bc4f9d56aebd7a36db66959e30f068d5e45ddafba85a2ae1f699 | true | ,Ga,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.512278 | [
[
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[
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] | false | null | null | null | null | null | 0.345472 | 0.345472 | null | [
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] | [
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] | [
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true,
true
] | NiTi | NiTi | AB | [
"Ni",
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] | [
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0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.180764 | [
[
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[
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] | false | null | null | null | null | null | 0.461975 | 0.461975 | null | [
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] | [
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] | [
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true,
true
] | NiTi | NiTi | AB | [
"Ni",
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] | [
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0.5
] | [
22,
28
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.970966 | [
[
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],
[
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
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] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ee3b4dfe62c4c9af27b256adb2a7418d5efb7c27fc1919859a8a955b7e304e41c95881df7b8e188acc794332ba3957d2243b4039e2d12d5af5af0d3b037b28b9 | PO_ee3b4dfe62c4c9af27b256adb | 00f9574395766105f32843c2a8c58172954d538eb5ea69999a0618aa120e4edd8b3ed3c320a9968a768de723cb8006329b9717253c832ff38e680aef92cb3825 | CO_00f9574395766105f32843c2a | 47c607435f68db2f9a3bdebe2b1bfd7090c7e58dc8873ce3129f93741bb2b19b8e46080a34d816862c4599265dfe4d517afc30d4e498420de3e930137bc92083 | true | ,Ga,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.446977 | [
[
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[
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true,
true
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] | [
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0.5
] | [
92,
31
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1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.16056 | [
[
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[
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[
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] | [
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true,
true
] | GaU | GaU | AB | [
"Ga",
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] | [
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0.5
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92,
31
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1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.669092 | [
[
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[
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[
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[
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] | [
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true,
true
] | GaU | GaU | AB | [
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] | [
0.5,
0.5
] | [
92,
31
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1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.298391 | [
[
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[
0.25154028,
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[
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] | false | null | null | null | null | null | 0.936851 | 0.936851 | null | [
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[
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] | [
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true,
true
] | NTi | NTi | AB | [
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0.5
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22,
7
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1,
1,
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -13.58552 | [
[
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0.43404547,
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],
[
0.46074378,
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[
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] | false | null | null | null | null | null | 0.634313 | 0.634313 | null | [
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[
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] | [
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[
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] | [
true,
true,
true
] | GaU | GaU | AB | [
"Ga",
"U"
] | [
0.5,
0.5
] | [
92,
31
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971875_9"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f97bf01a82a9f5543c5f4af85622853416246657981e9e904e97779ecaf43e776d7770f97932845f0a6174da341541c20dc4eefb87f75ba3dc97f99f7b532750 | PO_f97bf01a82a9f5543c5f4af85 | cd7c812ca1e4f41044324c43714a8885fe218c9666c9db5dfd67b02cb4a0dce271e53840a84664a2c54e3652ce9882f781c558e600eff07b6d4289aefdee1090 | CO_cd7c812ca1e4f41044324c437 | cd7c812ca1e4f41044324c43714a8885fe218c9666c9db5dfd67b02cb4a0dce271e53840a84664a2c54e3652ce9882f781c558e600eff07b6d4289aefdee1090 | true | ,Ga,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -17.25928 | [
[
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0.57316507
],
[
1.4611782,
0.67037998,
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[
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] | false | null | null | null | null | null | 1.706742 | 1.706742 | null | [
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[
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] | [
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[
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] | [
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true,
true
] | NTi | NTi | AB | [
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] | [
0.5,
0.5
] | [
22,
7
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1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.626807 | [
[
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],
[
0.40363837,
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[
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] | false | null | null | null | null | null | 0.821313 | 0.821313 | null | [
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[
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] | [
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[
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] | [
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true,
true
] | NTi | NTi | AB | [
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] | [
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7
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.775788 | [
[
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[
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] | false | null | null | null | null | null | 0.744204 | 0.744204 | null | [
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[
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] | [
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] | NTi | NTi | AB | [
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] | [
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] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 505710edf163694a3411f41f7e3392692abdddfe5c9de5abfc64ce70dba9134e1bfa56dcd3fd0ada5b5818a2f7f2ae067475e057bf0fe99136ac6552f46d2f36 | PO_505710edf163694a3411f41f7 | 98eaed14d4f989202e5b95bfd5691bc9b1e75b8e49dfe6f5c184af4ab6630080b15c55273c590752d7d74bbf1f47095e41330450748c932d429ea7ab2ea361b0 | CO_98eaed14d4f989202e5b95bfd | 9cdc450d38d83c31670168ac71a0dcdcc5fb85634c4cf7484fb89c76fc084c5131d385fa68a1f252db3a374295ea9c655c9786c801da422b53536864f6bbcaff | true | ,N,Ti, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -20.59255 | [
[
0.67461865,
-0.19353455,
1.04988952
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[
-0.67461865,
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] | false | null | null | null | null | null | 1.262867 | 1.262867 | null | [
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[
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[
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] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7870_32"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 01feda0ef3e7be40e222a5e8ed3c0c6d1f320178620badcd7f4ee6b1a2e974bb7fb78cc87effb892605f15c45f12b0fc066ae7d5e3a7d30a40c43d47d553596b | PO_01feda0ef3e7be40e222a5e8e | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | CO_7e3ada2edd6d811fc9c4509cc | 7e3ada2edd6d811fc9c4509cc7cb1d3d3f5139160bd488bd71206f332610099a6e324b2baa67dde526363ec76b3be14209cd095675bd9338e10c3bda3c03c832 | true | ,Gd,O, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.444404 | [
[
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0.54729724,
0.20413379
],
[
0.21804638,
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] | false | null | null | null | null | null | 0.623497 | 0.623497 | null | [
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] | [
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],
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3.7669499999999916,
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] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_34"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 67481f17372a0e0b2d81be9185214c98d54d61bfa9b8765dadbc6f02a2df6199e8cddfdfc48636fbf995d73e9e13d3b9a163c19d6b210be1b200ce17e7453dd6 | PO_67481f17372a0e0b2d81be918 | 3752aab9a969c3bf51475d8af69ab2cda6ecbdedf802784c421e1654019d7b2fb2ede4705adc8afda8ac937860c591890590557a2162443c46261e09bec1838e | CO_3752aab9a969c3bf51475d8af | 3752aab9a969c3bf51475d8af69ab2cda6ecbdedf802784c421e1654019d7b2fb2ede4705adc8afda8ac937860c591890590557a2162443c46261e09bec1838e | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -17.619009 | [
[
1.19313348,
0.27541761,
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],
[
-1.19313348,
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] | false | null | null | null | null | null | 1.256921 | 1.256921 | null | [
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[
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[
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] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
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] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_998908_12"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 5ed96bb10a99780337fb1892b2c0a66d53f1daa7bd5da9033a1ca15077f925352ba005c5aececd03ea0548e62d003bf7a0aed54c5d4f202d90db59ffcc4a5556 | PO_5ed96bb10a99780337fb1892b | e99157284b9ab415553d5f789e475d63e36458c6b4a6d264a9cbf388bb3a63e15df3e77826546250c1f398253481be17d2a187e13252074dcb353f156c222738 | CO_e99157284b9ab415553d5f789 | fe85cb9ca8e71582f6fc728bbe0e51c70c7d70010914d78336a63cf1c20170ef5ee7e0a9368fc539aa00d8584ad1c295c9ab9a362f4045338b3ffb7a83141e78 | true | ,N,Ti, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.456656 | [
[
-0.34174457,
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-0.27702954
],
[
0.34174457,
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] | [
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[
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] | false | null | null | null | null | null | 0.482945 | 0.482945 | null | [
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[
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] | [
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],
[
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] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_30"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 63bfb5755198275504b621c323b3c2dd0dce28463a67c85b136f6fb6362fa66da0a19920000e771dda44a65d4776e99776726675b75bbfe4840721dbf8e0d961 | PO_63bfb5755198275504b621c32 | 38bbda929ec6d8bd2d1a97c402d666368c19c91184268c21dbe5a62223fbb978a1d26a7e4345014c0d2a62753d3e843c604d11b0d0f3576329a12815aa91a05c | CO_38bbda929ec6d8bd2d1a97c40 | 38bbda929ec6d8bd2d1a97c402d666368c19c91184268c21dbe5a62223fbb978a1d26a7e4345014c0d2a62753d3e843c604d11b0d0f3576329a12815aa91a05c | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.522161 | [
[
-0.68362476,
-0.32141076,
-0.07016753
],
[
0.68362476,
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[
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] | false | null | null | null | null | null | 0.758664 | 0.758664 | null | [
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[
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] | [
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[
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] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_998908_7"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | ed7b9736925179258ee50e130f841387535e69f650f4faf10f12ee31a06e8c67e6278850c62dd92ccb7fc58a2662f7215b6f3e288ff91cf93e954c2f2b12c2b0 | PO_ed7b9736925179258ee50e130 | 25f711440ecd3e1b83df50714aa5d6ba5ecb02822bc7074824c11c3cf00341dffddfd90749c9327f78d9e668416e07cdcfeb501d3b32ab166047031b5a814e11 | CO_25f711440ecd3e1b83df50714 | 6a88057725b9d72afd57435a9482372dd4bc56a461b4810c4136f421d783f2532bc318241f303bddec869c014be281e867789cee33dfa1d14045d54ff05dd11b | true | ,N,Ti, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.450219 | [
[
0.30172051,
-0.5331979,
-0.1833696
],
[
-0.30172051,
0.5331979,
0.1833696
]
] | [
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[
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],
[
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]
] | false | null | null | null | null | null | 0.6395 | 0.6395 | null | [
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0
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[
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0
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[
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] | [
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],
[
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]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_24"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 5fdc506f18758cec40e25cf32a07592bfead3697e418a24250ceb44004a9336ca482eaaecd86b071ca456d5f456da5ffd2c467c264a428b4d41baba81efba6bf | PO_5fdc506f18758cec40e25cf32 | b6049f83df5061cf1b0a94e7f4125524bdca051a8313b0dc08b375f3ad45f804fdad981833910de1171c798a8eaad5b1601c68e2ff26f38109b98c0c48b39d42 | CO_b6049f83df5061cf1b0a94e7f | b6049f83df5061cf1b0a94e7f4125524bdca051a8313b0dc08b375f3ad45f804fdad981833910de1171c798a8eaad5b1601c68e2ff26f38109b98c0c48b39d42 | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -21.56493 | [
[
0.43301972,
-0.05253269,
0.05705471
],
[
-0.43301972,
0.05253269,
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]
] | [
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[
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],
[
0.006151498843541233,
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]
] | false | null | null | null | null | null | 0.43991 | 0.43991 | null | [
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[
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[
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] | [
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],
[
1.1222699999999957,
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1.3315000000000097
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7870_18"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 3dba00bf8c1344349103e9e58fb3e5b0206e801bce40525e01a81336cc1d4adecb3bf1992ad9f5b04bb7bb4c7d3ef3e8c03617a3acda3e0205815c00d923ea4d | PO_3dba00bf8c1344349103e9e58 | 385435894523177e1935272e8d8a9097beddc52632a924448d7e6ba264ae61adf182537216cc52960211901be4fa9d9a2e582dee91219f29be443091fc4b4df0 | CO_385435894523177e1935272e8 | 2099d3804d989ed324aca470f4b89b286dfc68e0c84dde602a4dc873160f9e62318f875875b1a87809419c33611a8f63b177eae7c21412dc80181831c21515b7 | true | ,Gd,O, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.682221 | [
[
-0.87105008,
0.13148173,
0.34777865
],
[
0.87105008,
-0.13148173,
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]
] | [
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],
[
0.02587855179118589,
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]
] | false | null | null | null | null | null | 0.947083 | 0.947083 | null | [
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[
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0
],
[
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]
] | [
[
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0.6860509999999902
],
[
2.4091200000000126,
1.309199999999997,
1.4941599999999906
]
] | [
true,
true,
true
] | NTi | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
22,
7
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_998903_4"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 7537a9a788d63ed794ea2a8c87003bcf24dd74d83ef0b621b9816092348be0cb1ec72582ac2deba6f2fb4360f33c8c24c8e23a584828fc8bf3bfaccb52a3c259 | PO_7537a9a788d63ed794ea2a8c8 | ba85c73854b9e87d82025d419df3220cd68d45f6ac4901f251b5b3887a4ae1fe93e8cbf7e08c778498a0111721c621fe535b07e35cdf63fd6623dec1546e2801 | CO_ba85c73854b9e87d82025d419 | a1003a0d31063e645437295a8ce37adf4fc9add8f96fde425a237c532ff028a6280018e9041202ddf8ecbb96e55d12466eb6e9cade6b194ca013affeb39a8cdb | true | ,N,Ti, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -21.891677 | [
[
0.32379068,
-0.20189812,
-0.26716123
],
[
-0.32379068,
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]
] | [
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],
[
0.010207179650289902,
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]
] | false | null | null | null | null | null | 0.465809 | 0.465809 | null | [
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],
[
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0
],
[
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] | [
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[
5.667969999999987,
3.2092099999999926,
2.1467899999999904
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7870_15"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | e44b27d36bede4a87e2e366521255e5b3438b45cce0cd82f8331ba7b5537b729bfa32b55c96405f05f8b44ee99db8e3a7487acece2428d82d842f165a030c22a | PO_e44b27d36bede4a87e2e36652 | e4b7da51b178ae672d0d0ba1577b2d785f9f98a7411c43e57b461265e7095d1caaf1cc51a984ea972030430eccb0e99bad7337423551300959e7aed154599b5e | CO_e4b7da51b178ae672d0d0ba15 | e4b7da51b178ae672d0d0ba1577b2d785f9f98a7411c43e57b461265e7095d1caaf1cc51a984ea972030430eccb0e99bad7337423551300959e7aed154599b5e | true | ,Gd,O, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -6.822491 | [
[
0.60205046,
0.49287747,
-0.3644625
],
[
-0.60205046,
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0.3644625
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] | [
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[
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[
-0.004806449657313587,
0.013546259799473914,
0.018685213491039354
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] | false | null | null | null | null | null | 0.859201 | 0.859201 | null | [
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0,
0
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[
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11.136639396229658,
0
],
[
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] | [
[
3.13072,
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],
[
0.7353159999999713,
3.6552000000000353,
1.669980000000001
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_15"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 0124303686ddb4615427a239f9731c50f3c4ca54cb6dee426364e9a13957554cd1e7721b3f483830645f4f21b56020b324111873f7c1dad765371e4b75fe7be2 | PO_0124303686ddb4615427a239f | cf6b5b5c5678dc8ccb64bc46e6afd72244ea7aa7f36611c5e8588d2597dfc86114db9a16df2558744bdced36124ffff84ef8ce0648ed20eeba4251c20b33d334 | CO_cf6b5b5c5678dc8ccb64bc46e | ea0ea56b43cbc71fb165f22d8014a1c95c0d396cd51a7e3cc5ae85003bc27f6f344eaa852f4b746bdd4dc24226cca2a6be887adabfc6e9dc30fb19b6067cc71e | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -16.100617 | [
[
-0.02497841,
0.33455986,
-0.58265449
],
[
0.02497841,
-0.33455986,
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]
] | [
[
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[
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],
[
-0.037131761285028986,
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0.04355120755360857
]
] | false | null | null | null | null | null | 0.67234 | 0.67234 | null | [
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0,
0
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[
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0
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[
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] | [
[
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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-PBE-2025.1__matpes-20240214_998901_6"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 7197f9edba4a938b5c2b01941a8197253eb5032a2906922879a199f197d4e891d575e4a9c7ea8131648a061b1eee05286b558a01df6c13f71d30dc6cf7461d3a | PO_7197f9edba4a938b5c2b01941 | 04960ce5f3eae21f552a2046c9489445a08176bcbd0d75f589decb43decf158ad2766fe8e47df4b11a497cee5844397aa2eb1be131ab43d246bc9bf311032cf1 | CO_04960ce5f3eae21f552a2046c | 4e13c041879ccc0e546b07fcce14165ce59779b461f0d3139c0e7a68e59d62da8ef3b8a6ecd7e8e4eb367a894caac8e99cd4ab9756e468b817c1482212cef824 | true | ,C,Th, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.044242 | [
[
-0.14067038,
-0.28814723,
-0.20983163
],
[
0.14067038,
0.28814723,
0.20983163
]
] | [
[
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[
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],
[
-0.012893431493018076,
0.009778701421930025,
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]
] | false | null | null | null | null | null | 0.383205 | 0.383205 | null | [
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0,
0
],
[
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11.691059774231812,
0
],
[
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] | [
[
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],
[
0.4582759999999866,
3.4459699999999662,
0.4626939999999983
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_12"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | b361bdcee52e460165ec7543560a1aeb9228f56bf241b0a8614a799f234250eec2388c4c3945d2272cab7b35517e57763271eac3c89bde1c69e1f427fc55f589 | PO_b361bdcee52e460165ec75435 | 0176bea0f124c0c6d10085d5b992c066cccecffe761c8bcbc338b3e833205af92ec7cdade01a0325eecf3d2f6e0f3e913c78f5eda922ab570370cd39fcf540ae | CO_0176bea0f124c0c6d10085d5b | 4cdb12f56f826bf013ed54fec52ddc4ff3c34192bfcb4ee989ef5ece04b9e60761261422da6e2ec2a09fa215be3cb2e1d659d8bbc8569c86ed1a86b77ac346c4 | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -15.917364 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0,
0
],
[
0,
0.0018530105928755793,
0
],
[
0,
0,
0.0018530105928755793
]
] | false | null | null | null | null | null | 0 | 0 | null | [
[
3.192985,
0,
0
],
[
0,
3.192985,
0
],
[
0,
0,
3.192985
]
] | [
[
0,
0,
0
],
[
1.596489999999998,
1.596489999999998,
1.596489999999998
]
] | [
true,
true,
true
] | CTh | CTh | AB | [
"C",
"Th"
] | [
0.5,
0.5
] | [
90,
6
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_998901_0"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 79909ec33520aeeba386213de98614194787315fee9f36ff91d1e4617d3e45964f11602fb5afca54dd6651cad4b7d5c892f251c0490e7e8338d388dfded11961 | PO_79909ec33520aeeba386213de | e7881c7d382d8eb534ac269dce52e40804e1c6d2af49fa94fe293f74e3c6d92c51dccc322f3379c42883836c6e8ca031aa27058925e6c9c7f3141f1f06bd5bea | CO_e7881c7d382d8eb534ac269dc | e7881c7d382d8eb534ac269dce52e40804e1c6d2af49fa94fe293f74e3c6d92c51dccc322f3379c42883836c6e8ca031aa27058925e6c9c7f3141f1f06bd5bea | true | ,C,Th, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -21.638831 | [
[
-0.07501194,
-0.16710558,
-0.41305071
],
[
0.07501194,
0.16710558,
0.41305071
]
] | [
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],
[
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],
[
-0.00022473851841640856,
-0.022507630608162223,
0.08432407713735128
]
] | false | null | null | null | null | null | 0.451843 | 0.451843 | null | [
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0,
0
],
[
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3.6009629804725813,
0
],
[
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] | [
[
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0.1603403418337387
],
[
3.9736499999999855,
0.13343700000001146,
2.3222299999999954
]
] | [
true,
true,
true
] | GdO | GdO | AB | [
"Gd",
"O"
] | [
0.5,
0.5
] | [
64,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7870_9"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 3102f9b0deb45f608eef5fb64627c34a44f6e234d6381b18b5c59bda7272d55faeaf682a72d01ac04453eef16febc857699421e99fb49f38706ae0d933a18bfc | PO_3102f9b0deb45f608eef5fb64 | 0a7dbf5b9acf08f8f305326075f29563615beb300fc7e4f86922e760f356fe62185199857a66e04cf6f423c9e46277e1230dfecd5ce73187d121d83400daf632 | CO_0a7dbf5b9acf08f8f30532607 | 0a7dbf5b9acf08f8f305326075f29563615beb300fc7e4f86922e760f356fe62185199857a66e04cf6f423c9e46277e1230dfecd5ce73187d121d83400daf632 | true | ,Gd,O, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.425115 | [
[
0.29284686,
0.28270671,
0.3810636
],
[
-0.29284686,
-0.28270671,
-0.3810636
]
] | [
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],
[
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0.03226058199138591
],
[
0.02914899875812743,
0.03226058199138591,
0.015765550858798303
]
] | false | null | null | null | null | null | 0.557577 | 0.557577 | null | [
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0,
0
],
[
2.025666158454877,
5.271494183808388,
0
],
[
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1.0873032833660008
]
] | [
[
1.1918280656911258,
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0.40676671663400094
],
[
5.603064224145985,
1.9194991401890027,
0.20687671663399868
]
] | [
true,
true,
true
] | GaP | GaP | AB | [
"Ga",
"P"
] | [
0.5,
0.5
] | [
31,
15
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_971648_10"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 0f29c874af643971184de5cdd13fd905698c6e8aac4f8c21d70bb3e97548b365e26a6ad86f49084980cc428edc59fec3855bf00965664f76792504eac028404b | PO_0f29c874af643971184de5cdd | 1aa9f32fd190567a3761435153ed8bd252fa7f19b8d86854eebb810d4334138dc7a6e1a8ae4034d639bdf45a9e93b00d109e126d8f6658928d96dc6575abe7d9 | CO_1aa9f32fd190567a376143515 | 1aa9f32fd190567a3761435153ed8bd252fa7f19b8d86854eebb810d4334138dc7a6e1a8ae4034d639bdf45a9e93b00d109e126d8f6658928d96dc6575abe7d9 | true | ,Ga,P, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -18.307977 | [
[
-0.32569092,
0.01816052,
-0.8320739
],
[
0.32569092,
-0.01816052,
0.8320739
]
] | [
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[
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],
[
-0.04326877010312695,
0.06189444673739182,
0.09597789280760925
]
] | false | null | null | null | null | null | 0.893729 | 0.893729 | null | [
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0,
0
],
[
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6.953710154375252,
0
],
[
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]
] | [
[
0.38550333602791054,
5.13157015437523,
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],
[
3.1504141245164092,
-0.20362400000000414,
1.018199999999996
]
] | [
true,
true,
true
] | OU | OU | AB | [
"O",
"U"
] | [
0.5,
0.5
] | [
92,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7830_28"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | 29fff1d3df1b2fe12118dd864b5dd6fa858835f5d9565fe0bd5ececd200fd0dba386b01179e378d9a8d77917f24539dd388a54f391d84b0ab1586a6a8b35a278 | PO_29fff1d3df1b2fe12118dd864 | b87009470fa802484b8893e86d64daa08d7db982503112af3f7537fb37fa206baa93437f4e294b0899d5671d3425263ed027d818a2c8861d7b8fb58de77dc473 | CO_b87009470fa802484b8893e86 | b87009470fa802484b8893e86d64daa08d7db982503112af3f7537fb37fa206baa93437f4e294b0899d5671d3425263ed027d818a2c8861d7b8fb58de77dc473 | true | ,O,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -19.224767 | [
[
0.17330733,
0.98345711,
0.36904758
],
[
-0.17330733,
-0.98345711,
-0.36904758
]
] | [
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],
[
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0.10382605812643748,
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],
[
0.03053426745521514,
-0.057358981536076104,
0.1620024109766363
]
] | false | null | null | null | null | null | 1.064622 | 1.064622 | null | [
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0,
0
],
[
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4.666006204873977,
0
],
[
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]
] | [
[
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0.4776750000000023
],
[
2.9038799999999996,
1.7907200000000132,
0.4638569999999949
]
] | [
true,
true,
true
] | OU | OU | AB | [
"O",
"U"
] | [
0.5,
0.5
] | [
92,
8
] | 2 | 2 | 3 | [
1,
1,
1
] | [
"MatPES-PBE-2025.1__matpes-20240214_7830_25"
] | null | {"input": {"description": "Static DFT with MatPESStaticSet in pymatgen. VASP PBE functional with convergence settings optimized for PES training data."}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}} | f660348db1061d836cd7f0fefe852cd2eac1349f9b4315aa630efa235c47e314839279b3019beccc11e218f99c0827256f2a5b62bb71baaff181a62cf8b5707d | PO_f660348db1061d836cd7f0fef | a496faaae9ec990c7b64b445e259f19383a630e5830c650f32186d75198af7ce018525781cb3bcf37a8854955e5851d0fc3e4eaa8c392265e1204ffa2b1c8b8d | CO_a496faaae9ec990c7b64b445e | 20956842648b2f7bca36788be6252b02e0d039edac3a82b2518eae63275513b10623bc5227927df290c3a961bd3790d6c1df9c39d0a9ab730b3953f9890334c1 | true | ,O,U, | true |
2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -6.878453 | [
[
0.1077242,
0.73633629,
-0.4315534
],
[
-0.1077242,
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0.4315534
]
] | [
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],
[
0.000019660173286183554,
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0.010525675790712426
]
] | false | null | null | null | null | null | 0.860252 | 0.860252 | null | [
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0,
0
],
[
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3.7800873087725124,
0
],
[
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]
] | [
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0.0029690577762114955,
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true,
true
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"Ga",
"P"
] | [
0.5,
0.5
] | [
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15
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1,
1,
1
] | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -16.094548 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.440613 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -6.913999 | [
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true,
true
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0.5
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31,
15
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -19.545339 | [
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true,
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -16.746613 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -16.765229 | [
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2026-04-03T17:36:36 | DS_9xi183g4pavv_0 | 1 | VASP 6.4.x | DFT-PBE | -7.266852 | [
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true,
true
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End of preview. Expand in Data Studio
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-PBE-2025.1. ColabFit, 2025. https://doi.org/None
Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-PBE-2025.1. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_9xi183g4pavv_0
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Dataset Name
MatPES-PBE-2025.1
Description
MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 PBE release contains 434,712 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 PBE functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the r2SCAN functional (MatPES-R2SCAN-2025.1).
Dataset authors
Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong
Publication
https://doi.org/10.48550/arXiv.2503.04070
Original data link
License
BSD-3-Clause
Number of unique molecular configurations
434668
Number of atoms
3881535
Elements included
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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