property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-06-03 16:50:27 2026-06-03 16:50:29 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 -471.52 -27.38 | atomic_forces listlengths 4 69 | 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 10.5 | mean_force_norm float64 0 1.69 | 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 4 69 | pbc listlengths 3 3 | chemical_formula_hill stringclasses 15
values | chemical_formula_reduced stringclasses 11
values | chemical_formula_anonymous stringclasses 7
values | elements listlengths 1 4 | elements_ratios listlengths 1 4 | atomic_numbers listlengths 4 69 | nsites int32 4 69 | nelements int32 1 4 | nperiodic_dimensions int32 3 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringclasses 4
values | has_forces bool 1
class | has_stress bool 1
class | element_filter stringclasses 11
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_d106a3b3cd3a3f3d737bb0a86 | d106a3b3cd3a3f3d737bb0a86090a7acfc483ff97bc801cb32715d4bb19ac5650f59ce6c4d1b9190741d3751dcd34d9481b4a14c3caf6fbe350a4753dd20b652 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.743457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.03596620332109642,
0,
0
],
[
0,
0.03596620332109642,
0
],
[
0,
0,
0.03596620332109642
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_c9e83395314ee2c5ad60116bc | c9e83395314ee2c5ad60116bcb388106f6b3e1772f0a53a7c00c57afac500f8c0858593cd0c4630afd3da92c5f38b367ef0457eb94cbf3dfb4ce51a786e9dc55 | c9e83395314ee2c5ad60116bcb388106f6b3e1772f0a53a7c00c57afac500f8c0858593cd0c4630afd3da92c5f38b367ef0457eb94cbf3dfb4ce51a786e9dc55 | [
[
3.51331447,
0,
0
],
[
0,
3.51331447,
0
],
[
0,
0,
3.51331447
]
] | [
[
0,
0,
0
],
[
0,
1.756657235,
1.756657235
],
[
1.756657235,
0,
1.756657235
],
[
1.756657235,
1.756657235,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__0"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_640b44b000b2a1b390aabc004 | 640b44b000b2a1b390aabc004153dd23c171f3f32adcaab0e2768e5600a30a0a998e641b45cf9bf7423754efe0e95665638614d3e6ab29c9922ab997bd5f4249 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.736834 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04637769946542962,
0,
0
],
[
0,
-0.04637769946542962,
0
],
[
0,
0,
-0.04637769946542962
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9574dd24f3013b0520d4bfe29 | 9574dd24f3013b0520d4bfe295b4ade16fab308b1a4256434bfd359636a681394dd4a1a00c635a24459219d1f02a0364afbd21659c1930fa3d9c78e0766e96ca | 9574dd24f3013b0520d4bfe295b4ade16fab308b1a4256434bfd359636a681394dd4a1a00c635a24459219d1f02a0364afbd21659c1930fa3d9c78e0766e96ca | [
[
3.44722478,
0,
0
],
[
0,
3.44722478,
0
],
[
0,
0,
3.44722478
]
] | [
[
0,
0,
0
],
[
0,
1.72361239,
1.72361239
],
[
1.72361239,
0,
1.72361239
],
[
1.72361239,
1.72361239,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__1"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_6798247a2562cc20d8f06cb31 | 6798247a2562cc20d8f06cb3124ee627a19230b59490d6f6f6bfd89606930243ecbc79639ae0d35ad602501a4a7bd1266f2ca86747ad90719d01ccf425c67c5e | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765113 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00018730556675465378,
0,
0
],
[
0,
-0.00018730556675465378,
0
],
[
0,
0,
-0.00018730556675465378
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_0631a70700a078033c8d20998 | 0631a70700a078033c8d2099848fb4028a4d59e19f51cb05abe0cf5a40a70f3c42d8fe03f4e3901982f6f5267e3be5e4b24a4e2999570f4a2777977ef7d7e305 | 0631a70700a078033c8d2099848fb4028a4d59e19f51cb05abe0cf5a40a70f3c42d8fe03f4e3901982f6f5267e3be5e4b24a4e2999570f4a2777977ef7d7e305 | [
[
3.48204112,
0,
0
],
[
0,
3.48204112,
0
],
[
0,
0,
3.48204112
]
] | [
[
0,
0,
0
],
[
0,
1.74102056,
1.74102056
],
[
1.74102056,
0,
1.74102056
],
[
1.74102056,
1.74102056,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__2"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_863671e3bf9f9fef5e7335fd3 | 863671e3bf9f9fef5e7335fd34874ece918a974cdc1af9050b7e6cbf6c4a14f73cfb0e6539e7a436d455b39f677d9d382a35332728a10ab846121b37fece004c | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00023469547933625674,
0,
0
],
[
0,
0.00023469547933625674,
0
],
[
0,
0,
0.00023469547933625674
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_864a2bdfd41714f9cc8cdb31c | 864a2bdfd41714f9cc8cdb31cf1ccf309ab5c2e7eb82be0a9a7fc414cd0f3dcb1cc93bfd248e6b3bc0d49c132e0c90bcce320d9b285bbf089f919726f6924fa4 | 864a2bdfd41714f9cc8cdb31cf1ccf309ab5c2e7eb82be0a9a7fc414cd0f3dcb1cc93bfd248e6b3bc0d49c132e0c90bcce320d9b285bbf089f919726f6924fa4 | [
[
3.48219887,
0,
0
],
[
0,
3.48219887,
0
],
[
0,
0,
3.48219887
]
] | [
[
0,
0,
0
],
[
0,
1.741099435,
1.741099435
],
[
1.741099435,
0,
1.741099435
],
[
1.741099435,
1.741099435,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__3"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_7367c696b455712d363f8ea0b | 7367c696b455712d363f8ea0b72ff34de8249ec822cb423e0ef312182635532b7e028db995416a1835f74428447ed21aa243f6000ce490f462bb40a2890567d7 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00010143582666862992,
0,
0
],
[
0,
-0.00010143582666862992,
0
],
[
0,
0,
-0.00010143582666862992
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_90e8260ace0117c835223c050 | 90e8260ace0117c835223c05049cea8f67d9f93d5506e8e847e6f48be4fc6b7d5d55d140c38b6aa14eb2e54252f9a82eb33c36ee7cfe8db480d757c9256f8ea3 | 90e8260ace0117c835223c05049cea8f67d9f93d5506e8e847e6f48be4fc6b7d5d55d140c38b6aa14eb2e54252f9a82eb33c36ee7cfe8db480d757c9256f8ea3 | [
[
3.48211113,
0,
0
],
[
0,
3.48211113,
0
],
[
0,
0,
3.48211113
]
] | [
[
0,
0,
0
],
[
0,
1.741055565,
1.741055565
],
[
1.741055565,
0,
1.741055565
],
[
1.741055565,
1.741055565,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__4"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_143972698d0d00873de58b8a0 | 143972698d0d00873de58b8a09817d02c4279b8178646c9b9b92c00e91854df480ed29993f04565f9059bbdbe6630e40c0b03a5dd4b31108896435b528b987de | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0013354260399403778,
0,
0
],
[
0,
0.0013354260399403778,
0
],
[
0,
0,
0.0013354260399403778
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2babf9cb90e72c29a602a087a | 2babf9cb90e72c29a602a087a2e80f21d0ffc91e1e3f70b5170e709c71f3a3b2e236afdcd653761d8f8251ad969505ab0780a4eb8f67b188919f0291bb41840d | 2babf9cb90e72c29a602a087a2e80f21d0ffc91e1e3f70b5170e709c71f3a3b2e236afdcd653761d8f8251ad969505ab0780a4eb8f67b188919f0291bb41840d | [
[
3.48216889,
0,
0
],
[
0,
3.48216889,
0
],
[
0,
0,
3.48216889
]
] | [
[
0,
0,
0
],
[
0,
1.741084445,
1.741084445
],
[
1.741084445,
0,
1.741084445
],
[
1.741084445,
1.741084445,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__5"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_2277ea3166fc6d04750875c7a | 2277ea3166fc6d04750875c7a61602946bfb99c44a9a8d3257e6c3983d91974cbe148f9bff9b5bf7318f1748fbdbc7e1dff6430b38edc872954162610140930e | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.001088376729108242,
0,
0
],
[
0,
-0.001088376729108242,
0
],
[
0,
0,
-0.001088376729108242
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2c21467103d92083071f793ea | 2c21467103d92083071f793eafb2038ea2fc155b4832603986d3e977680c3328f6d0d2beb818781a4e501804fb574cbb8ae8e70642a07c16c96434a8d88b35d6 | 2c21467103d92083071f793eafb2038ea2fc155b4832603986d3e977680c3328f6d0d2beb818781a4e501804fb574cbb8ae8e70642a07c16c96434a8d88b35d6 | [
[
3.48211521,
0,
0
],
[
0,
3.48211521,
0
],
[
0,
0,
3.48211521
]
] | [
[
0,
0,
0
],
[
0,
1.741057605,
1.741057605
],
[
1.741057605,
0,
1.741057605
],
[
1.741057605,
1.741057605,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__6"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_dfe3613a7e8f0d4307715874a | dfe3613a7e8f0d4307715874a683a157e582a514fbd3a979f90f27e24c2355c775b7f7994e31db9dc08b6ce417b0032ca6c0fba697d1014a32f11b6e55e153b9 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0006230621999099889,
0,
0
],
[
0,
0.0006230621999099889,
0
],
[
0,
0,
0.0006230621999099889
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1efe5cd96bf0943cae4b4f46f | 1efe5cd96bf0943cae4b4f46f82f5c3e391f25f3e620593b5a9c4b096d0e13876a6153e650e74714db364f287426e16b898a6ac5f9e40cde5eee5b1f6cfb9334 | 1efe5cd96bf0943cae4b4f46f82f5c3e391f25f3e620593b5a9c4b096d0e13876a6153e650e74714db364f287426e16b898a6ac5f9e40cde5eee5b1f6cfb9334 | [
[
3.48214205,
0,
0
],
[
0,
3.48214205,
0
],
[
0,
0,
3.48214205
]
] | [
[
0,
0,
0
],
[
0,
1.741071025,
1.741071025
],
[
1.741071025,
0,
1.741071025
],
[
1.741071025,
1.741071025,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__7"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_9b86bdfc22b4f845755f44b61 | 9b86bdfc22b4f845755f44b614bde3d8f159591b2fd1a42f95aeeaf7b329469dca0c611cdd785ed0c15b577bb8b6165bb83ade81a8c89ebf84e3896910d1cde4 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -29.765112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00007783114444507067,
0,
0
],
[
0,
-0.00007783114444507067,
0
],
[
0,
0,
-0.00007783114444507067
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_7cf4706f65cef3762eb162527 | 7cf4706f65cef3762eb16252761f916447015b7dd3822512919368fca3121f05fd684b844148c20a7ace5c62e2fe82cf0f565a07d0f618f65270a21512605b47 | 7cf4706f65cef3762eb16252761f916447015b7dd3822512919368fca3121f05fd684b844148c20a7ace5c62e2fe82cf0f565a07d0f618f65270a21512605b47 | [
[
3.48213228,
0,
0
],
[
0,
3.48213228,
0
],
[
0,
0,
3.48213228
]
] | [
[
0,
0,
0
],
[
0,
1.74106614,
1.74106614
],
[
1.74106614,
0,
1.74106614
],
[
1.74106614,
1.74106614,
0
]
] | [
true,
true,
true
] | Co4 | Co | A | [
"Co"
] | [
1
] | [
27,
27,
27,
27
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Co__8"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co, |
PO_6e06363ef2f48ae334512fd10 | 6e06363ef2f48ae334512fd1070d148cea18e205220e7652712a033285cd35df7df46e6ad678cd1c353aba781feae9db68a1aba8c4991ec4fc5a8cdf1463cea4 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.841447 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.07583203872949687,
0,
0
],
[
0,
0.07583203872949687,
0
],
[
0,
0,
0.05296261010701175
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_d551fba56e902f944ce5a2ba4 | d551fba56e902f944ce5a2ba4408560848c36c4c5ef80bda39207dc66d1ec87cd8adcf0391c63f8f3bbcdf95a328281266c0ad4ac39646306ddcf5c617f600a0 | 5e423ac63e6b00b5bb359744400e7b7b1ade7ae1ded00ccd5028276eba3670ebe3746ea4f246ea8ca8a0ffe525f001082fde82186377b9e5e32bd23bdb7a3876 | [
[
3.859,
0,
0
],
[
0,
3.859,
0
],
[
0,
0,
3.694
]
] | [
[
0,
0,
0
],
[
1.9295,
1.9295,
0
],
[
1.9295,
0,
1.847
],
[
0,
1.9295,
1.847
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__0"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_35217bba87a0e0d5683a3543e | 35217bba87a0e0d5683a3543ee5a50e2579a9a683235f4171476d954e2429f48b3f37965e572047f801ab0f430117f41825333691c6e3066aeac8426e3ea17a7 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.622938 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1683678133284118,
0,
0
],
[
0,
-0.1683678133284118,
0
],
[
0,
0,
-0.15577698688137043
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_58ff48f6ddaa71b0f3a18639c | 58ff48f6ddaa71b0f3a18639c691596667189ff4921f1a04bf7980312a4682e39fbf1f00da3ab48d7faafa31ca06a5cfec63b95f68a7583d911cc0936c18a740 | 46055e7fdc76b950b6b20a4702b64e2d447376f5f96c28582cbb419b90f6bafa9dadb8f3445a7832590ec0c82880e1f64f486a1bc355b87912707559b338d5ab | [
[
3.66484661,
0,
0
],
[
0,
3.66484661,
0
],
[
0,
0,
3.5641973
]
] | [
[
0,
0,
0
],
[
1.832423305,
1.832423305,
0
],
[
1.832423305,
0,
1.78209865
],
[
0,
1.832423305,
1.78209865
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__1"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_52faf7adaeb0de6d790a8bf77 | 52faf7adaeb0de6d790a8bf7707b65d71493c5835acaf3f4653a6e46fe1e1a81c65d607a0f28f5dee47d5b4150110fa71c0352d8e8e15b179d29c7dc65de4c91 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947292 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.005993222311036734,
0,
0
],
[
0,
0.005993222311036734,
0
],
[
0,
0,
-0.007833074623029726
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_6c3e0f84c1c6b5872d25b4ab8 | 6c3e0f84c1c6b5872d25b4ab8ac308e907efc60e11ebde144c9ae218b039699305022b30684fc8d0e966d403cf08cde06725b20b95b91ef627b0eece6c686414 | 0895d1f0dd819478b733b3acfb655ce3bd568b2bc6f0643a575237425a052c2cf43b4f23ec67d0a854db553f5e5a98051d304263d8c6ddca0390ef8c29da2cf1 | [
[
3.78574457,
0,
0
],
[
0,
3.78574457,
0
],
[
0,
0,
3.64502453
]
] | [
[
0,
0,
0
],
[
1.892872285,
1.892872285,
0
],
[
1.892872285,
0,
1.822512265
],
[
0,
1.892872285,
1.822512265
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__2"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_56ab1c001a0ea92d13160e5d4 | 56ab1c001a0ea92d13160e5d447717d2d5b582e1fff56847c5347eab5094b2082257cb1357410a39c42c4a7390a588eb2892907586d9db2ef3dcb8cb2e257ffa | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947386 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.003874776481821448,
0,
0
],
[
0,
0.003874776481821448,
0
],
[
0,
0,
-0.009666528214764974
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1bc3fc715fc04be1ad7c60f57 | 1bc3fc715fc04be1ad7c60f5765db14aa47a79f249365c97872d353e3332bdf1143aea2a7850e88908d82168660ca21bbb38ecbecc9cb1766a382be3623ad2c6 | 5221ed7024379cb3bc7f6ede20d1cba911f975d546ff71493d4e1ee9273aa1882e40403e128b9f0daf748820d5884f602fbe9ea2da4fd64c0923663c531d3217 | [
[
3.78384546,
0,
0
],
[
0,
3.78384546,
0
],
[
0,
0,
3.64375487
]
] | [
[
0,
0,
0
],
[
1.89192273,
1.89192273,
0
],
[
1.89192273,
0,
1.821877435
],
[
0,
1.89192273,
1.821877435
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__3"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_259521fb4ef48150a87d2ddf8 | 259521fb4ef48150a87d2ddf8b6082b965fcffd5235400ec6c4a69194959e131e5fa267c881e9342beb49dbfea48d8c955986945327d0fc662b6159e5ac6ef56 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947389 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.003299097697082062,
0,
0
],
[
0,
0.003299097697082062,
0
],
[
0,
0,
-0.010281611743763125
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_d8c089454efa317b2ffe9fcc5 | d8c089454efa317b2ffe9fcc5c1b7955f06a7369485b454725a9059788aa7ec3fdf7f6edfb9ddde22405af323fff74ba32770da309098f2a179e671982e21945 | a5689a35f1654a0f22f23792e2bdf47fb53b3f72fe17733e37ca923c38453a06aaecc62b25708e3c16185a189544a8215dd297531eea8eb2a2d7c3fd758eac13 | [
[
3.78350324,
0,
0
],
[
0,
3.78350324,
0
],
[
0,
0,
3.64352607
]
] | [
[
0,
0,
0
],
[
1.89175162,
1.89175162,
0
],
[
1.89175162,
0,
1.821763035
],
[
0,
1.89175162,
1.821763035
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__4"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_8236fab4e23d260524d8fa96a | 8236fab4e23d260524d8fa96ad782bd034aad89194e0ccea40ca5b2a722a196a137cd76d71a06a7023ea555415ad8798eda9f6f30ed6730fe9c2109e956884ee | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947389 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0031978471184042887,
0,
0
],
[
0,
0.0031978471184042887,
0
],
[
0,
0,
-0.010252043436882987
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_ef207ad44e3ee7314114e49dc | ef207ad44e3ee7314114e49dc493fbd484cd39bd6b718da46ecf293ee84a6b776cc5c5b521c64055231eba17ada28f48446ca344b02d1a3f501c68fdb188e1c4 | 972ab22de494abbaf3d3a667818a99fdcd19de96a89e2ecce76e2f4dfeea467069a7ece8818c660de915d405ddc8fe0273ee7eff8ae5506f643ea4e2c977687e | [
[
3.78362935,
0,
0
],
[
0,
3.78362935,
0
],
[
0,
0,
3.64361039
]
] | [
[
0,
0,
0
],
[
1.891814675,
1.891814675,
0
],
[
1.891814675,
0,
1.821805195
],
[
0,
1.891814675,
1.821805195
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__5"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_b07cd17c9ef313278dfbdd7cb | b07cd17c9ef313278dfbdd7cb611e286a3389dbf6ccfc29abc64ef1dee7b4685ec50219efc5eefcaf312734ea997d33034bbb42ec2ea6bd3a96772c2f967a57f | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0033364474369441508,
0,
0
],
[
0,
0.0033364474369441508,
0
],
[
0,
0,
-0.010135649914733796
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_5185aa2364af82eb58edfbfb4 | 5185aa2364af82eb58edfbfb4051b8709b82abec45630587f3a03bb18acce1a7d12c66390d2b20f72f04e56a795b10dbf1d2da8fd205fd7a0eea2e85989a5b81 | c8c59c63b4dd834f8031ff3490b4fdb9343a6f1e6879baf0be9db10936c9c67de7081dc9d4cf16c4d76ce79bc01f7e577c5dfe2bdc056ac4cbf297377f9d0f2b | [
[
3.7837374,
0,
0
],
[
0,
3.7837374,
0
],
[
0,
0,
3.64368263
]
] | [
[
0,
0,
0
],
[
1.8918687,
1.8918687,
0
],
[
1.8918687,
0,
1.821841315
],
[
0,
1.8918687,
1.821841315
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__6"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_6669bff48ff38c9a75b8fb08f | 6669bff48ff38c9a75b8fb08f929e00148acecdd902bb31b0eba21c79baab50827b4f1c2b4e3ba103f768fd6e5224649b2ce9deaa4b31d009f1571b1ec0c5d04 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.004580949119289509,
0,
0
],
[
0,
0.004580949119289509,
0
],
[
0,
0,
-0.009089567492707732
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_220faa5dcbc6831a0df7764ec | 220faa5dcbc6831a0df7764ec1ef3600cf1ead63d6edfeaafbd7a0b9ffcb33e8c658e72b315f8f432397a0908f9628222e7216e97fd8214baee14a68dd648a29 | 55639e823fe883f890d581e8021c7416fad920374efc2b5611acf586b364f607ea926a805e5238b4702fa2cae39f901bc1787415553bedc5384237c9fc09e498 | [
[
3.78379143,
0,
0
],
[
0,
3.78379143,
0
],
[
0,
0,
3.64371875
]
] | [
[
0,
0,
0
],
[
1.891895715,
1.891895715,
0
],
[
1.891895715,
0,
1.821859375
],
[
0,
1.891895715,
1.821859375
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__7"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_90fc1dced04331a0f0fecd8b9 | 90fc1dced04331a0f0fecd8b95e58141cc1f2891aec8737a43282273e26ba0f4edd615e926552615b756a81559a94344f8e0d77da7e23eef7d5f49365f68cf4a | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00401369532953804,
0,
0
],
[
0,
0.00401369532953804,
0
],
[
0,
0,
-0.009546976420341484
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_e6d3fc1628b392a9cc82631b9 | e6d3fc1628b392a9cc82631b951c4cb5e5988a568c2863f156eea1c7b413a956c1ef1fea87010050f973dd3a32e39873aa017ce2fbc5d965777526ffb3dacda7 | d436a780204dccd25b7c312c522872a4b85ef02a418799ced867a0b8992bfedf9355e266e4b2412843ec9308cb9bd9bd33c2b98ef2dad581c8dc43e75d02a55f | [
[
3.78374421,
0,
0
],
[
0,
3.78374421,
0
],
[
0,
0,
3.64368718
]
] | [
[
0,
0,
0
],
[
1.891872105,
1.891872105,
0
],
[
1.891872105,
0,
1.82184359
],
[
0,
1.891872105,
1.82184359
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__8"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_426543d9b2b2a7770d1c4439a | 426543d9b2b2a7770d1c4439a0a47d70ff7921176d67f8aaef6a20abb8738d7ae284e1869b3ac3e2d745b20735c10210e40efbf1956d485c2c5a8b3eaa596ce4 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00456100751011533,
0,
0
],
[
0,
0.00456100751011533,
0
],
[
0,
0,
-0.009092234077617618
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_a95ba2bad97b08633735b4f94 | a95ba2bad97b08633735b4f9454b6e980de1192b751af7a40a9f1a43e417698d363edfe0b1c11b17362685360fc4d65931966035f7081ba4d27de95fee283908 | 9f03fd3c4e636459659e249b3b49ef82e6ff86896acc36f0fa6bd0b0a05b3b52c852a85b0e76be95c82f4b195404456e7fa1791978cff2aecd17e6fc23c1abb6 | [
[
3.78373897,
0,
0
],
[
0,
3.78373897,
0
],
[
0,
0,
3.64368367
]
] | [
[
0,
0,
0
],
[
1.891869485,
1.891869485,
0
],
[
1.891869485,
0,
1.821841835
],
[
0,
1.891869485,
1.821841835
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__9"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_67f10d04f18c4061815709da3 | 67f10d04f18c4061815709da339a1f6918ca72ff68e81db67f5f93ae2ecd181725c841b3f6ad1b70e8c000a3912030d7589d929de9cea6712fb603eab9cec2f9 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.003349637381002533,
0,
0
],
[
0,
0.003349637381002533,
0
],
[
0,
0,
-0.010173544675655774
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9b74e5809da5f76be23e5acea | 9b74e5809da5f76be23e5aceab7f4f85854ab78c29a78dfa179a05e875ce49d3fbb7eea22daa0c14da9e372f87fee8cf51d53327ab3c672bc7386521a952e1c9 | 6bdf07960c6b4afe99e9ff00f43890442e0ff9d69ed17c4f70043a042f30c388540d27ffabb32ca1f91e53fc54f7d3ed3d660431e468e9b0e4c9796f86e6f1b7 | [
[
3.7837376,
0,
0
],
[
0,
3.7837376,
0
],
[
0,
0,
3.64368276
]
] | [
[
0,
0,
0
],
[
1.8918688,
1.8918688,
0
],
[
1.8918688,
0,
1.82184138
],
[
0,
1.8918688,
1.82184138
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__10"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_a08a70111cceae478fc30a505 | a08a70111cceae478fc30a5058d279ad80ae99063e627a0419654f84a9dc2ee41852233092a4e027c64074c5a2b9d8fd69b603ec9f36469f31dbb05dda4761e0 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.947388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0034299723442825065,
0,
0
],
[
0,
0.0034299723442825065,
0
],
[
0,
0,
-0.010100413150405147
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_eef6f833dadb4ea530830e1fd | eef6f833dadb4ea530830e1fd55473604a6b53847fd689ea49b0698c07da8c872c8d43b46fff0389e925f50279ec28cf5d9fc2fa71e771099bf66f4468222219 | 362f86624c477d8aa06c49d5e923e7913074103278bf5ee619e84dca0c6ebde6ab6388134a99e3fba0bf095ff8e24448d2becd193b587645af02807089e69dc9 | [
[
3.78373829,
0,
0
],
[
0,
3.78373829,
0
],
[
0,
0,
3.64368322
]
] | [
[
0,
0,
0
],
[
1.891869145,
1.891869145,
0
],
[
1.891869145,
0,
1.82184161
],
[
0,
1.891869145,
1.82184161
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__11"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_0ced2049d2fbbb3223998d9ea | 0ced2049d2fbbb3223998d9ea9a3c60d9303f3700bbdd5525df44339c5c58fce56eaf17abff551dfb2b063ab0840eab44b958f4b8ea0614d9d58fe36209083e0 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950008 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0014400894446006387,
0,
0
],
[
0,
0.0014400894446006387,
0
],
[
0,
0,
-0.004171867229383554
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9f0925eb6c661e4a7b34ba1fe | 9f0925eb6c661e4a7b34ba1fee5f00f35f69b61d74a5d49c45da0dfb3a4ebca1bd044515f25dbe5cf7670038268834100ad3667812638db1788c4be55d5d72db | 79aa38af0f0b5698314127dad6ddd6b57f7cc10abc4f2b58d1bd83947353063ed79aae807bd83432f195547acd561464a1ecade95324fee7b3e661987e35ea6d | [
[
3.77509159,
0,
0
],
[
0,
3.77509159,
0
],
[
0,
0,
3.66300543
]
] | [
[
0,
0,
0
],
[
1.887545795,
1.887545795,
0
],
[
1.887545795,
0,
1.831502715
],
[
0,
1.887545795,
1.831502715
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__12"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_ca51ebc6e98f11c796bf24673 | ca51ebc6e98f11c796bf24673249aee1290d3339b5aeba61d133c867db5279d655b951e9694b6b16a20bfa9b190d501232fc065cb1aac09279c47bbc3e9d7601 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950545 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0005533064510436776,
0,
0
],
[
0,
-0.0005533064510436776,
0
],
[
0,
0,
-0.00043151006638381226
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_f042691f98d04fa72e1e1004d | f042691f98d04fa72e1e1004d3f681f2347b0fccac4fcfe941a554b236560aa2e0929532fd097d0d256742ce9d3cac9d885ae0ecbcb8a6deedd4c28c450902e9 | 66eed098b8e602cb86d007ce5ab15311a8962995c034da3f9280a7e2b1b2cef8210da9a23d7fb06dd68d20abd8329b0ebe2df0430f2e09046bd0ecda3abccc62 | [
[
3.76896068,
0,
0
],
[
0,
3.76896068,
0
],
[
0,
0,
3.67670576
]
] | [
[
0,
0,
0
],
[
1.88448034,
1.88448034,
0
],
[
1.88448034,
0,
1.83835288
],
[
0,
1.88448034,
1.83835288
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__13"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_a4f6a581641814c0dbb19fd3a | a4f6a581641814c0dbb19fd3a5aa32aec6156a616ab02976257bb9654dab8f4a6e26496999e94db7d7f0f85009a8a4a88f423f97e6648f76fbf1f0b5b236c52c | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950545 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0004712418969283215,
0,
0
],
[
0,
0.0004712418969283215,
0
],
[
0,
0,
0.0007948941293152092
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_0c7eaf1fe75bea4e57c2ab5ce | 0c7eaf1fe75bea4e57c2ab5ce05249f7b9c625b9a9d630f4352cd453ba8b27499190646f70f7f8353a45768f1c0d5827a4bf8a96ee397a8c2d0c239bf0b4b7c0 | bbe77e79af9d3800818fe4ce82dd905fca905dfb5b464f97d5a3dbcc00feec979658ff4a58ca733e02346609df8ac3a77f7437429d537b5ab8dbc2360d2bd6b2 | [
[
3.76901167,
0,
0
],
[
0,
3.76901167,
0
],
[
0,
0,
3.67659183
]
] | [
[
0,
0,
0
],
[
1.884505835,
1.884505835,
0
],
[
1.884505835,
0,
1.838295915
],
[
0,
1.884505835,
1.838295915
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__14"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_7e84f6797dec196345c377e84 | 7e84f6797dec196345c377e84062c742658d00fee7afdf4945e5573c8b3da848c8b619e2064ad0ad23fdef8bf3134e642ba54b897ed30ab558bdba23d264bf31 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950395 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00044020949428648663,
0,
0
],
[
0,
0.00044020949428648663,
0
],
[
0,
0,
-0.00197080169502371
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_879f8593976e1b3310a0830bf | 879f8593976e1b3310a0830bf97fe9f8db63701b38da56c0d02452452e629291ad367fec9850ae86b1bfbabb9b75485ed3294cc41e86276bd468f97a0be43d3a | 2a6c0d4db0c7cc585c27351dbd37e4cac0e719a6de3e0ca36c9c8aaa78371de1525ef011e0142c2084738618b759a3e86034bf536b19b37504e88f69856d9074 | [
[
3.77205163,
0,
0
],
[
0,
3.77205163,
0
],
[
0,
0,
3.66979863
]
] | [
[
0,
0,
0
],
[
1.886025815,
1.886025815,
0
],
[
1.886025815,
0,
1.834899315
],
[
0,
1.886025815,
1.834899315
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__15"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_6b324940adb38137308e08b15 | 6b324940adb38137308e08b15f0d92dc00a01f4ee7ac0454234487c3198f87cf0b6da0ea353cc72ee5176c84f99daf8c3f6fa5f3c6738d0bb11c25b0bb472d55 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950541 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00024167530905965897,
0,
0
],
[
0,
-0.00024167530905965897,
0
],
[
0,
0,
-0.0006523863576776516
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_e934dfbaea5ba7fea0ced8a82 | e934dfbaea5ba7fea0ced8a82f263a271b8f24213c09477a8ddecfbaf622108d6f17659e451ddfb623bc37b5f5e4f81d26a3a01de1f3b8d54365860c570019ad | 8a295310432b6afabb74c23b28e2db00d9868ed77679ecb52fe408512d3dd938c40a1c8ce10db2ef04a3fae40a3143ec277fa0c723dec133d0f43314a6a7681c | [
[
3.76944322,
0,
0
],
[
0,
3.76944322,
0
],
[
0,
0,
3.67562746
]
] | [
[
0,
0,
0
],
[
1.88472161,
1.88472161,
0
],
[
1.88472161,
0,
1.83781373
],
[
0,
1.88472161,
1.83781373
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__16"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_4ec184b9813d4ccbef4cad8c4 | 4ec184b9813d4ccbef4cad8c446fb70d39a86d105577f75165e14405346127d2a6071232d4e4f953b78ddf86054b7d22b72950d2577526a6710d3b22b67ac5bf | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950544 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0002651062151861354,
0,
0
],
[
0,
-0.0002651062151861354,
0
],
[
0,
0,
-0.00025491933579461704
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_19f52b69c71f7dcca03e8752d | 19f52b69c71f7dcca03e8752d6975185ca3e29f0e4c8128c33ab67578992fa65830d019173796648326319f3cef1830be1296cc65fd3d5b620edbaf284fa2a0b | 79ffd2d97a3bb44172e288952a75a6b0e748c84006df45b8a0f5d615aa4b0d9a45a47781cf096aaefe97d20f3a2a15868bcd2ddec644d922a31e4f10fc344603 | [
[
3.76921311,
0,
0
],
[
0,
3.76921311,
0
],
[
0,
0,
3.67614168
]
] | [
[
0,
0,
0
],
[
1.884606555,
1.884606555,
0
],
[
1.884606555,
0,
1.83807084
],
[
0,
1.884606555,
1.83807084
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__17"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_bbbbb75142de168051281b4ed | bbbbb75142de168051281b4edecb2cc8a78f9633f6925498809fc05210119a529518e98833f90e0873e38de0be7c9027f06041b64db82f51c5084bc432ea28a9 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950544 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00039694609928987923,
0,
0
],
[
0,
-0.00039694609928987923,
0
],
[
0,
0,
-0.000337382466441243
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_77df0002d385c45c9fba30d2a | 77df0002d385c45c9fba30d2adeab565fa3e7441e322a663d3effc868d4ec5a78d1294c2e8b0330a6b61751793e215381f622ff9aea3d49bbedfdf7095e96873 | 3b869193592c2a36452af72dc2ffe5ff0613e34d30106cefd977523802b8e99d5a756d460c52e869ee277d8b5fd43ecacaf8ee5ad34dd15e53fd975a3ed90100 | [
[
3.76920028,
0,
0
],
[
0,
3.76920028,
0
],
[
0,
0,
3.67617034
]
] | [
[
0,
0,
0
],
[
1.88460014,
1.88460014,
0
],
[
1.88460014,
0,
1.83808517
],
[
0,
1.88460014,
1.83808517
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__18"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_1188be0626b29bde4820c5b65 | 1188be0626b29bde4820c5b6551bbe6d5abb3f854a25e17042b83edc9557e8456d40cea6a6c470fad6b5b818e6f341565353bd5d629e239aa4c6a0abb8320263 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950524 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0005709680681417169,
0,
0
],
[
0,
0.0005709680681417169,
0
],
[
0,
0,
0.0004921995426485754
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_4d66484a0d4264372d2cd0eaf | 4d66484a0d4264372d2cd0eaf098a678586da266feab2d7695675ad8581af889f13a911a02a83bb192c79b804798a28bd3b048c5bcfdf7a8e393f3d016dfaa74 | fdc2e0b3d54423f46bea9eaa9c8a22bb104b451bcb89740a3a12a710d787518cd8590bc1f11144fe573328385752b49ab3e9fd62c44832e82ed1d65f13beb781 | [
[
3.7701599,
0,
0
],
[
0,
3.7701599,
0
],
[
0,
0,
3.67690424
]
] | [
[
0,
0,
0
],
[
1.88507995,
1.88507995,
0
],
[
1.88507995,
0,
1.83845212
],
[
0,
1.88507995,
1.83845212
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__19"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_ac7d0f6e78249d070fce573f6 | ac7d0f6e78249d070fce573f6ee5875ad578b6aa8191a2515e0dd35b77b26d6b86859b00245fe839b1e6e5db6e20b395a198ba4e97cc0b4be75d2c4152a4a46b | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.95054 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0002459634317989419,
0,
0
],
[
0,
0.0002459634317989419,
0
],
[
0,
0,
0.00013021372131608627
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_d8ee7b6a4c598b03e13b2348b | d8ee7b6a4c598b03e13b2348bf6399177f19ad4b1bb7101357789767241a0cf4f52dfc078c4a40eddcdd5b3b9f983c44fdcbd6762b87261a19a7e00eed120dbd | 067b23aed0876e38f20d734324939428104bdea372599d9538d7d0d74f0be1908c4b53a3158c805e76be0308b5b636ca512d072cce019973263f3e90ed07d78b | [
[
3.76959284,
0,
0
],
[
0,
3.76959284,
0
],
[
0,
0,
3.67647056
]
] | [
[
0,
0,
0
],
[
1.88479642,
1.88479642,
0
],
[
1.88479642,
0,
1.83823528
],
[
0,
1.88479642,
1.83823528
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__20"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_b00171355b03db2647ad79f25 | b00171355b03db2647ad79f25a9a6066a175006d1f41bdd9752c7816874af3237da7bdc0206925f39dde0d97b731762005245ab727ea17fc6cc52a8487eed31e | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950542 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0015513033255715326,
0,
0
],
[
0,
0.0015513033255715326,
0
],
[
0,
0,
0.001367116466164827
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_e10cc6594bd91753a382eb660 | e10cc6594bd91753a382eb660f2c327bc47cca3d0f7acbba743d22c5fb7a87d14e088bb7309085e499eaed1e471c1d32302f93a71873c6eb25605a8bcc267c02 | aa5667c3529313e9bb4c219c59c2079e6b75d1acdb871ef1f8898fd9dc0a7ffff7033e714dae72be72f534209a0f7b3f202d701657aefea9fd305e3af212866d | [
[
3.7694517,
0,
0
],
[
0,
3.7694517,
0
],
[
0,
0,
3.67636262
]
] | [
[
0,
0,
0
],
[
1.88472585,
1.88472585,
0
],
[
1.88472585,
0,
1.83818131
],
[
0,
1.88472585,
1.83818131
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__21"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_f52d60b2ffce0f0eb33928f36 | f52d60b2ffce0f0eb33928f3616a2755af2852911f6900058656fabf1d143d9710f203dc9fef7aeec8b7ba847ca9ad1841976469c581b9274a9f7382da9cb320 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.950543 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.000028941503326173115,
0,
0
],
[
0,
-0.000028941503326173115,
0
],
[
0,
0,
-0.00006190116539740736
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_17a51f627d21ca91ed722d7dd | 17a51f627d21ca91ed722d7dd66b9e8935243a05ea9ca8a7eb3a6d3c39f669adee7110be1f126b8b7053690e05ca245b0eda011f17f9e68fa79f20b8228e76a7 | 6060b2637a91d2922aab8a8344f6f976c14c4fea044a0afc77bed4f89295344599e714e4a5c8ba8ca9acb7ad7f7ec411b597a8b43afa07eb0972fb925d13d81b | [
[
3.76925113,
0,
0
],
[
0,
3.76925113,
0
],
[
0,
0,
3.67620922
]
] | [
[
0,
0,
0
],
[
1.884625565,
1.884625565,
0
],
[
1.884625565,
0,
1.83810461
],
[
0,
1.884625565,
1.83810461
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_L10__22"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_3b129c662db04a7b3d25c78c8 | 3b129c662db04a7b3d25c78c83bac2530b83e01e2801d7771e3b756fa0b76fbacd19f03fe46c863b03d85cade349fb6c695841a08a3a2bd918dd66f86afc8f8f | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.916795 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.023782552488485296,
0,
0
],
[
0,
0.023782552488485296,
0
],
[
0,
0,
0.04892982505315559
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_c132d1bc6f50410c331542b06 | c132d1bc6f50410c331542b062d7208665d7758680e434343cae808113f91af3ed139d3ede91076f628ba69df3fd62655637bc13125dcae414ff95ed2edd8ad9 | e5629c0c29d7bc5e7a8168d36546b461d4466004244f803162744d69e950dea45da4496e3931f343da702331bfc6db5ebe792a3ac4aedbb1476db62992b41563 | [
[
3.76925113,
0,
0
],
[
0,
3.76925113,
0
],
[
0,
0,
3.76925113
]
] | [
[
0,
0,
0
],
[
1.884625565,
1.884625565,
0
],
[
1.884625565,
0,
1.884625565
],
[
0,
1.884625565,
1.884625565
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_fcc__0"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_2a11887bb283201fc80074f6a | 2a11887bb283201fc80074f6a8666a855fb5849a1aa3ab770efc5eba8284ea4cd28eac2a570c288a33847131c04870f4c54cc7517b2e96c868a558e1199b6fd6 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.870642 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08070590003081889,
0,
0
],
[
0,
-0.08070590003081889,
0
],
[
0,
0,
-0.040150412460693424
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_327ffb85ba6cacc56f7723558 | 327ffb85ba6cacc56f77235583abcb4e8d3a28a61f1521505bf566a97ae86031dcef13553ff0db71158ea81a815713757d0b5f3edf0d41475b5d15c9485e3798 | 9d77870f4fdaf6e1f67ee0f2baa0723fa813a699ee88db96b3d263159f3ac29393365d637ef60473dc718459e714643e08b5b480f131d9ec082d5fa32eeae686 | [
[
3.69094882,
0,
0
],
[
0,
3.69094882,
0
],
[
0,
0,
3.69094882
]
] | [
[
0,
0,
0
],
[
1.84547441,
1.84547441,
0
],
[
1.84547441,
0,
1.84547441
],
[
0,
1.84547441,
1.84547441
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_fcc__1"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_91916b37c6fbbd2fb2128c4f3 | 91916b37c6fbbd2fb2128c4f3e8e3aafbf845eadbec262754c7d1bc8db306a830b7642b85adc1bacfaa4546a34d9407a5ad62eed2ff92e23b3816e9e9510a586 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -28.936601 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.009982034747214309,
0,
0
],
[
0,
-0.009982034747214309,
0
],
[
0,
0,
0.020448147398157316
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_376a2e3b1b18206a58c03d337 | 376a2e3b1b18206a58c03d3379b32e41f1124161cf9b6935f085c21aecf0f9c559105b30d0ba8f1d0a83e029c5de9e7cf1708aa0033705b24e3664ca88e1cb5a | e88d13df504aa789cc7bef35903b43b0adcfdecc5719bcc7412093ebcaaa08203050455dce6c151b3ecd9c20f99720b7886b2f2e067e3ae39e31aeeba57176a5 | [
[
3.74094657,
0,
0
],
[
0,
3.74094657,
0
],
[
0,
0,
3.74094657
]
] | [
[
0,
0,
0
],
[
1.870473285,
1.870473285,
0
],
[
1.870473285,
0,
1.870473285
],
[
0,
1.870473285,
1.870473285
]
] | [
true,
true,
true
] | Co2Pt2 | CoPt | AB | [
"Co",
"Pt"
] | [
0.5,
0.5
] | [
27,
27,
78,
78
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__CoPt_fcc__2"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Co,Pt, |
PO_37b2e330f86daaf84d291298c | 37b2e330f86daaf84d291298c5ddd1259cdd989b739a12b8a3e405983fa1466224dcc6594993a69e448ea48ff4880240fd56d376838cc2149cfc1209efbb139f | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -27.443572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.022566679123021193,
0,
0
],
[
0,
0.022566679123021193,
0
],
[
0,
0,
0.022566679123021193
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_53f627439e0aad65b541b3862 | 53f627439e0aad65b541b386207149b956129698ccf679f7f3a6e0a76e557c1c8b71ea4899b58193c2def3f98aef9d6de5017b864446f996115a8955a1006222 | 53f627439e0aad65b541b386207149b956129698ccf679f7f3a6e0a76e557c1c8b71ea4899b58193c2def3f98aef9d6de5017b864446f996115a8955a1006222 | [
[
3.94315036,
0,
0
],
[
0,
3.94315036,
0
],
[
0,
0,
3.94315036
]
] | [
[
0,
0,
0
],
[
0,
1.97157518,
1.97157518
],
[
1.97157518,
0,
1.97157518
],
[
1.97157518,
1.97157518,
0
]
] | [
true,
true,
true
] | Pt4 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Pt__0"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Pt, |
PO_e7b0eba4062a8bc377e690c76 | e7b0eba4062a8bc377e690c766459d3b0bace75d7c0fb69647bdffc96bbb24ba490a4fafad0c57ceaedc40a224c8dfa36f903a57af740e88adfd9e629e4f6cf5 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -27.378577 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.07119494483888053,
0,
0
],
[
0,
-0.07119494483888053,
0
],
[
0,
0,
-0.07119494483888053
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_07493fc0ed3a9b80388e3a79c | 07493fc0ed3a9b80388e3a79c6e1af0b094e4a21649f18361a7485c58de7eda551d3cedff42c70bf490ec1ff09aa1a1276e09165cbba755fff7abcc538884586 | 07493fc0ed3a9b80388e3a79c6e1af0b094e4a21649f18361a7485c58de7eda551d3cedff42c70bf490ec1ff09aa1a1276e09165cbba755fff7abcc538884586 | [
[
3.87735246,
0,
0
],
[
0,
3.87735246,
0
],
[
0,
0,
3.87735246
]
] | [
[
0,
0,
0
],
[
0,
1.93867623,
1.93867623
],
[
1.93867623,
0,
1.93867623
],
[
1.93867623,
1.93867623,
0
]
] | [
true,
true,
true
] | Pt4 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Pt__1"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Pt, |
PO_792b3a55af22363e7e916bd30 | 792b3a55af22363e7e916bd3068dc65f040798f9f290c3c954a0f303fd6941a4fa880723ffaa3efce276b88926c94a9b18b477dceccd9e3c1855631b05f752b6 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -27.45318 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000266320600650722,
0,
0
],
[
0,
0.000266320600650722,
0
],
[
0,
0,
0.000266320600650722
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_a16d0c4d359893a30160c4f8f | a16d0c4d359893a30160c4f8f4742e0211ec867b267be5443486d46071a2f879d91f293da796daba6b3c8c8f2e91e3c75a44434cb9b0a937f6d3679febe6f602 | a16d0c4d359893a30160c4f8f4742e0211ec867b267be5443486d46071a2f879d91f293da796daba6b3c8c8f2e91e3c75a44434cb9b0a937f6d3679febe6f602 | [
[
3.92562799,
0,
0
],
[
0,
3.92562799,
0
],
[
0,
0,
3.92562799
]
] | [
[
0,
0,
0
],
[
0,
1.962813995,
1.962813995
],
[
1.962813995,
0,
1.962813995
],
[
1.962813995,
1.962813995,
0
]
] | [
true,
true,
true
] | Pt4 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Pt__2"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Pt, |
PO_b5c279b5eb14ea402c7344dcc | b5c279b5eb14ea402c7344dcc8dcd7a47e4b20da77d35cbadc7f357cdf5ff9608b09301f5808ebec27ee85b1ab60ee74b9fd1576a4df86b7f53bfddd1ba363e5 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -27.453183 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.000042361347131698206,
0,
0
],
[
0,
-0.000042361347131698206,
0
],
[
0,
0,
-0.000042361347131698206
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2dd638484d748f00dfbf3594e | 2dd638484d748f00dfbf3594e44ad4764d0e076b8e6c668f380876dc7c8f6335bc28ffd457713355ed95bf664051cebe3de42ed28dd7b1852b491248f25815d1 | 2dd638484d748f00dfbf3594e44ad4764d0e076b8e6c668f380876dc7c8f6335bc28ffd457713355ed95bf664051cebe3de42ed28dd7b1852b491248f25815d1 | [
[
3.9254413,
0,
0
],
[
0,
3.9254413,
0
],
[
0,
0,
3.9254413
]
] | [
[
0,
0,
0
],
[
0,
1.96272065,
1.96272065
],
[
1.96272065,
0,
1.96272065
],
[
1.96272065,
1.96272065,
0
]
] | [
true,
true,
true
] | Pt4 | Pt | A | [
"Pt"
] | [
1
] | [
78,
78,
78,
78
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__bulk__bulk__Pt__3"
] | null | {"category": "bulk", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlation... | true | true | ,Pt, |
PO_fc3d669bd07e815dd7bfe4c3b | fc3d669bd07e815dd7bfe4c3b1b22840ec7ef3a386724edc67c7d0479790b20dc7e4a9a9f9c68a526cdd0b44c5cd0adc3bd3532c99cbb6ce1124e32716349f8c | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -470.985822 | [
[
-0.01253712,
0.00578979,
0.37732841
],
[
-0.01768672,
0.00254983,
0.36674124
],
[
-0.01256611,
0.00966174,
0.36468144
],
[
-0.00780849,
0.00333778,
0.37057209
],
[
0.01413216,
0.05461963,
-0.29786057
],
[
0.03953081,
-0.008013... | [
[
0.012441400518032076,
0.0006112300337468513,
0.0006709556087912677
],
[
0.0006112300337468513,
0.013277526487297001,
-0.00014987219691178758
],
[
0.0006709556087912677,
-0.00014987219691178758,
0.007404579611251808
]
] | false | null | null | null | null | null | 1.638115 | 0.308418 | null | CO_3dc312ba3729708e78755adc2 | 3dc312ba3729708e78755adc25542ec5bf309170ec35478d063a5910f159af9ca89257ce55d570d830a468edb3166d9de4f601ccdcb2088d80396f39ee2ee90c | 1a125322d4abdd284aab329315744f03882c6c2f379dc10c7bd07fd02828bed12f14ff2eb5926393dca404f1c0e5560b6b440d5599d5569d4486ccdcd5722bbe | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__0"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_6d36afcba8c718ec5cb2d9d97 | 6d36afcba8c718ec5cb2d9d97372e4a079be291f1653d21b0538e3e8708ae42d0d57e4d6df308c12946b4e028cf71a20638e0d583b9756125736f4a45c7adb1a | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.158477 | [
[
-0.01089798,
0.00571148,
0.37659129
],
[
-0.01673948,
0.00185473,
0.3679531
],
[
-0.01295057,
0.00959084,
0.36484728
],
[
-0.0100042,
0.00661426,
0.37390903
],
[
0.01211083,
0.05124212,
-0.29462742
],
[
0.04086979,
-0.01007184... | [
[
0.012865342336419644,
0.00014250163623408677,
0.0003715250567710694
],
[
0.00014250163623408677,
0.013142638256377685,
0.00010879092088671677
],
[
0.0003715250567710694,
0.00010879092088671677,
0.007742160008430452
]
] | false | null | null | null | null | null | 0.957988 | 0.272516 | null | CO_326c7438ab4252a1e9ff58e7e | 326c7438ab4252a1e9ff58e7e0cb1786e6512b26b71fc56c9129645e2bae513479fcd58ecbd9ae0c3496992fbcce96237f61a3fd1e36c1bd588486771ea119c4 | 8a7d939517e35c3a7a922538913f35f07e124ffbc848bd1176a4362087f532b4566ab39bab5719a0465d01e3f3b228df43d559649c3e4cda2db4934194865629 | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__1"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_fe1cfe1834af6bd339686d324 | fe1cfe1834af6bd339686d32498438c835534716517a485558a0f5256da5180b59534d1f407bbf35aee847f58754715867aa593fe704b44c583bac4d204a4566 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.159582 | [
[
-0.01099976,
0.00567277,
0.37673693
],
[
-0.01722345,
0.00208519,
0.36808352
],
[
-0.01328592,
0.00971828,
0.36462785
],
[
-0.01076905,
0.00695433,
0.37475154
],
[
0.01163291,
0.05092801,
-0.2931171
],
[
0.0410091,
-0.01032991... | [
[
0.012836068803532502,
0.0001089280406007033,
0.00034332101895566495
],
[
0.0001089280406007033,
0.013077292083776736,
0.0001350255441200856
],
[
0.00034332101895566495,
0.0001350255441200856,
0.007668055188488244
]
] | false | null | null | null | null | null | 1.07828 | 0.27899 | null | CO_a24d1bc5b2c63e88fc4dd59e8 | a24d1bc5b2c63e88fc4dd59e85e416783a931abdc2b11f61d6cd753db83394249ccbf095c5d8305f679fdf270f8c244c585d2d741de49ad6c21d0b85ad1f0a42 | 63f02d109a733a31b0b45f5ad3ede04cffe4daebdb6d273f7af01519fe36b065a1f5543bc5a13caf404ebfebdcd9247eca353290db011e27ec0cc976959ad90b | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__2"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_073295b98a466d019c717e647 | 073295b98a466d019c717e647f1fd5a0f1476e940d724d3508815d347d829688f76d36bb36359486200601259b0feb456f8dfcd4a00e5a63da0367cf464836e3 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.204359 | [
[
-0.01091719,
0.0051486,
0.37600385
],
[
-0.01546605,
0.00199259,
0.36807563
],
[
-0.01344487,
0.0086336,
0.36480812
],
[
-0.0113878,
0.00782947,
0.3759002
],
[
0.01507426,
0.04621096,
-0.29232698
],
[
0.04733544,
-0.01406836,
... | [
[
0.012762467554788078,
0.000625671444075537,
0.0006447386552702343
],
[
0.000625671444075537,
0.013638153875375786,
-0.00006284532472438884
],
[
0.0006447386552702343,
-0.00006284532472438884,
0.007903651585976258
]
] | false | null | null | null | null | null | 1.541812 | 0.28973 | null | CO_d1bcde5b65bfd8e8d8261ba3d | d1bcde5b65bfd8e8d8261ba3d7a4a36038bd381c3b53b9bb9e6d29d1b123e472b2f55f0de4538ce0e6998f378b705ac70397a552abb3b0d20bcff253a4397071 | a8b7e5203398dce543646afa13e07fe502703e8c931e6853bf0e38f3b25a876fae35850369027accb10891c2bce663c9dd52c2d030b7f5ef457939c910819a1b | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__3"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_3877125a163d83bb2078efb4b | 3877125a163d83bb2078efb4b0af0e480d4d7927ac3ac3e83de81884fae5a9c584f57bb1851e5ee22e5d832745c610e3fb158d3095530378fe217a743f13fdc6 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.216665 | [
[
-0.01087064,
0.00495785,
0.37617582
],
[
-0.01604415,
0.0020531,
0.36786
],
[
-0.01342962,
0.00893887,
0.36440523
],
[
-0.01089743,
0.00704467,
0.3749923
],
[
0.01438568,
0.0474011,
-0.29264067
],
[
0.045004,
-0.01239114,
... | [
[
0.012799936307746179,
0.00046781816078788214,
0.0005464923833196406
],
[
0.00046781816078788214,
0.013506768828766573,
0.000005386796866184805
],
[
0.0005464923833196406,
0.000005386796866184805,
0.007882090298942402
]
] | false | null | null | null | null | null | 0.694451 | 0.262106 | null | CO_e704083b15f15c6f3fb087e43 | e704083b15f15c6f3fb087e4390e8925e70d2305ea2f80f8383781e0a1f8097c703b58b717fa177f8ad1c299a882011fd0b4de1e9466feccf560c93b59361d0c | 215fd9ff784465722990b66708c09b35318af568e978d8293a7c2fd83b00b86dc015ec5601452e4b7e67dee4989620f22c651e373eb56d1073b9e47bf3099643 | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__4"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_5c78843b909dd6a85780a9369 | 5c78843b909dd6a85780a93693e5acd45827d4521e74a80b53de1e59203546573873e1bf89115890b2c1e79cbfffdf3721ad2569fb8d54d5153ce907250b68e8 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.271553 | [
[
-0.01049954,
0.00384954,
0.37479417
],
[
-0.01449782,
0.0019558,
0.36652092
],
[
-0.01199153,
0.00703094,
0.36390724
],
[
-0.01048111,
0.00778886,
0.37640743
],
[
0.02271361,
0.0423306,
-0.29395305
],
[
0.05559365,
-0.01717195... | [
[
0.01300100093184433,
0.00033764666328103246,
0.0005255547291531169
],
[
0.00033764666328103246,
0.013425123398230527,
0.00006499723479175612
],
[
0.0005255547291531169,
0.00006499723479175612,
0.007911579120203825
]
] | false | null | null | null | null | null | 0.477354 | 0.219045 | null | CO_7132ac93867e1aca1c8b75e68 | 7132ac93867e1aca1c8b75e68d737861bef992da66da419c16dea4d32aab1a5562edef550139b679cb8cbb23955963ae42211efdc70e8a74f7d53d3f7634d72c | fe637b3dd38d4178d2926d5bf00771deee271be402cacfb929eae9d76dfda28b30b5df2059cb1bdd267650573193aef9c377068c19d935638265881901b5286d | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__5"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_6d6f92b70ca868ec4aa8d72e5 | 6d6f92b70ca868ec4aa8d72e5d2e8b6721a8ffa7b2adb84fd808f911f7faf063a60b517ee898049e817343cf71fbb166b4cc5ac0b334dd7e9eb21015d4df8516 | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.273011 | [
[
-0.0106202,
0.00353368,
0.37356046
],
[
-0.01404033,
0.00157951,
0.36551326
],
[
-0.01205529,
0.00623058,
0.36308208
],
[
-0.01114643,
0.00791657,
0.37614978
],
[
0.02410656,
0.04107759,
-0.29516866
],
[
0.0577926,
-0.01856821... | [
[
0.013022000745200239,
0.00030494001326523414,
0.0005187612209601406
],
[
0.00030494001326523414,
0.013398621594716009,
0.00008196607558436794
],
[
0.0005187612209601406,
0.00008196607558436794,
0.007901001647171208
]
] | false | null | null | null | null | null | 0.480378 | 0.225239 | null | CO_62184b6f5340d49986e3a716e | 62184b6f5340d49986e3a716ec09eab6f125dc080532edc3142f02e638ea4664aecb0342404705eb9dd9fd33fc3246ee4816e81d5c902d9dfdd03ef9f62fb40c | 9c8bb43a08e6f89a152037587fee16fc5b1e2a2d62ee7757e79ab1aaba898bf275bb765411322e779670dc963edc994fecd060fd542c591477211a864ab620d7 | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__6"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_bfe2d26b47548e07ec21d974a | bfe2d26b47548e07ec21d974a8ee2f9dad99bfabafbbc94bf101f4f0123b4265c0ff0e1ba45029d4df8f0dcf96228ece9bfffecf05aab17648fbd8203452e5bb | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.287953 | [
[
-0.01090301,
0.00181901,
0.37113677
],
[
-0.01381475,
0.0015216,
0.36486532
],
[
-0.0118109,
0.00523807,
0.36103386
],
[
-0.01002242,
0.0067444,
0.37505607
],
[
0.03159232,
0.0371362,
-0.30402629
],
[
0.06408285,
-0.01808118,
... | [
[
0.012821039137210211,
0.00034271056191409883,
0.0005400281272160728
],
[
0.00034271056191409883,
0.013321805731594409,
0.00001503753686529889
],
[
0.0005400281272160728,
0.00001503753686529889,
0.007865866738029985
]
] | false | null | null | null | null | null | 0.470171 | 0.20671 | null | CO_efa2af32bc654a6ed4939afd7 | efa2af32bc654a6ed4939afd7aef1d1ae71e3843dec6d7ced277a55bf2f9f0183e690ada7afd98927af6eb4ae86545ede45531e18ed0db74cc6b31173ae6eef1 | 17fdee9252cae421578729d3c70f855090093a9a84b8efae14a0e8725bb5b74909fd2ba43febdbd232f5acdbaed70213e099eae9cb511592387c7706ad197be4 | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__7"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
PO_fd4317b1e7f67e84b8054b73f | fd4317b1e7f67e84b8054b73ffae537dd1f11cbf902df9883c8fa14e1535055a8a997775ceaa96aa8b539c838652aa58016079382c367b846566f12339cf8c7e | 2026-06-03T16:50:27 | DS_uy3ert1cn17o_0 | 1 | VASP 6.4.2 | DFT-PBE+D3(BJ) | -471.288881 | [
[
-0.01180449,
0.00200079,
0.37112773
],
[
-0.0144879,
0.00232353,
0.36507927
],
[
-0.01209977,
0.0058342,
0.36182919
],
[
-0.00937467,
0.00698495,
0.37508989
],
[
0.03243072,
0.03684454,
-0.3082023
],
[
0.0653607,
-0.01847005,
... | [
[
0.012776305873055968,
0.00036260991607149536,
0.0005494532990753774
],
[
0.00036260991607149536,
0.013320314017154831,
-0.000007283004787682895
],
[
0.0005494532990753774,
-0.000007283004787682895,
0.007871070927063675
]
] | false | null | null | null | null | null | 0.468846 | 0.208114 | null | CO_4334ef35f5440e2489c83d1f3 | 4334ef35f5440e2489c83d1f39d4b9603fb61e73ad38fd3175d17c548ec80de78be8d3dba8d5b5d209c4a3c72d0f740b604a060a338a9bbc5c444ca37bb4478b | b70abadf616ee33eec4e07689536aa69408cb13318b4a9111dc83521ec0af94e7009e4665ef5c3b0e45e7ac74a4751321c9438bbe299342f75f49bb18026eedb | [
[
9.84895738,
0,
0
],
[
-4.92447869,
8.52944729,
0
],
[
0,
0,
22.03123002
]
] | [
[
0.5000000002741971,
0.5000000383910805,
8.000000072969419
],
[
-0.7311196722258029,
2.6323618608910806,
8.000000072969419
],
[
1.731119672774197,
2.6323618608910806,
8.000000072969419
],
[
2.962239345274197,
0.5000000383910805,
8.000000072969419
],
[... | [
true,
true,
true
] | CH4Co64 | CCo64H4 | A64B4C | [
"C",
"Co",
"H"
] | [
0.014492753623188406,
0.927536231884058,
0.057971014492753624
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 69 | 3 | 3 | [
1,
1,
1
] | [
"CoPt_Dry_Reforming_Methane__barrier__energy_barriers__Co#CH4dis__final__8"
] | null | {"category": "barrier", "input": {"EDIFF": "1e-5 eV (slabs), 1e-6 eV (bulk)", "EDIFFG": "-0.01 eV/Angstrom (force convergence)", "ENCUT": "400 eV (slabs), 520 eV (bulk)", "ISMEAR": "1 (Methfessel-Paxton)", "ISPIN": "2 (spin-polarized for cobalt-containing systems)", "description": "VASP 6.4.2, GGA-PBE exchange-correlat... | true | true | ,C,Co,H, |
End of preview. Expand in Data Studio
Cite this dataset
Niedbalka, D., Prats, H., López, E. D., Janák, M., Piankova, D., Loiudice, A., Buonsanti, R., Comas-Vives, A., Müller, C. R., and Abdala, P. M. CoPt Dry Reforming Methane. ColabFit, 2026. https://doi.org/None
Cite this dataset
Niedbalka, D., Prats, H., López, E. D., Janák, M., Piankova, D., Loiudice, A., Buonsanti, R., Comas-Vives, A., Müller, C. R., and Abdala, P. M. CoPt Dry Reforming Methane. 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_uy3ert1cn17o_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CoPt Dry Reforming Methane
Description
Density functional theory dataset for cobalt, platinum, and CoPt bimetallic catalysts investigated for the dry reforming of methane (DRM). It comprises bulk metals and alloys (Co, Pt, CoPt L1_0 and fcc), (111) surface slab models, and minimum-energy reaction paths for CH4 and CO2 dissociation obtained with the machine-learning nudged elastic band (ML-NEB) method. All ionic relaxation/path images are included. Calculations used VASP 6.4.2 with the GGA-PBE functional, Grimme D3 dispersion with Becke-Johnson damping (IVDW=12), a plane-wave cutoff of 400 eV for slabs and 520 eV for bulk, spin polarization for cobalt-containing systems, Methfessel-Paxton smearing (ISMEAR=1), Gamma-centered k-point meshes, and dipole corrections normal to the surfaces. Transition states were located with the CatLearn ML-NEB module. Configuration sets separate bulk structures, surface slabs, and reaction-barrier images.
Dataset authors
David Niedbalka, Hector Prats, Estefanía Díaz López, Marcel Janák, Diana Piankova, Anna Loiudice, Raffaella Buonsanti, Aleix Comas-Vives, Christoph R. Müller, Paula M. Abdala
Publication
https://doi.org/10.1016/j.jcat.2026.116819
Original data link
https://doi.org/10.5281/zenodo.17930461
License
CC-BY-4.0
Number of unique molecular configurations
4028
Number of atoms
248920
Elements included
C, Co, H, O, Pt
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:
- Downloads last month
- 11