property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_a6fe3e274e4dca1b098dc07b5 | a6fe3e274e4dca1b098dc07b581653e969676fcbcdbf609e9a631f8cc42db7f90084bee9a3882f57b3c2579dbbe8574b40e9049cf1ca7bc5bae4f436c9a86f5f | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,944.774738 | [
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PO_9251f56ba59571059c444b5dc | 9251f56ba59571059c444b5dc9ed16a0e44a067eb06c5543ae4d2b73998747e31cb2e5a1a55cc8576a0844ec06de4f1412e3b8c7395d137e1b1b3605a635c9fc | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -243.397912 | [
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16.14... | [
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[
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[
2.... | [
true,
true,
true
] | AgAlBr6Cs2 | AgAlBr6Cs2 | A6B2CD | [
"Ag",
"Al",
"Br",
"Cs"
] | [
0.1,
0.1,
0.6,
0.2
] | [
47,
13,
35,
35,
35,
35,
35,
35,
55,
55
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__6"
] | null | {"compound": "Cs2AgAlBr6", "input": {"EDIFF": "1e-5 eV", "ENCUT": "520 eV", "ISMEAR": "0 (Gaussian)", "SIGMA": "0.1 eV", "description": "VASP SCAN+rVV10 meta-GGA used to generate the NEP training reference data (INCAR.NEP settings).", "kpoints": "Gamma-centered, KSPACING=0.25 Angstrom^-1", "van_der_waals": "rVV10 nonlo... | true | true | ,Ag,Al,Br,Cs, |
PO_9b5de5211a4ee8aa8a69bea0e | 9b5de5211a4ee8aa8a69bea0e146bc2456019cf7b8d042c2725b4fea867caa5d66cea039fd183122d1b5a2a104d4b58ceab3c29ca9e30ade55044ea60cd8e6ed | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -485.142763 | [
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[
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3.5811... | [
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true
] | Ag2Al2Br12Cs4 | AgAlBr6Cs2 | A6B2CD | [
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35,
35,
35,
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55,
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] | 20 | 4 | 3 | [
1,
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1
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"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__7"
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PO_bdf50df66aad43fc7482a3e6f | bdf50df66aad43fc7482a3e6f12543ba1fc9a115c56ba3f64ec5eee8bdbff753ea9eed7e7e0cc5dc016a02b7d2a9afbe89165a586ce21aac8d023708f906e6a6 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,937.444823 | [
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... | [
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true,
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] | Ag8Al8Br48Cs16 | AgAlBr6Cs2 | A6B2CD | [
"Ag",
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"Cs"
] | [
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0.6,
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35,
... | 80 | 4 | 3 | [
1,
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] | [
"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__8"
] | null | {"compound": "Cs2AgAlBr6", "input": {"EDIFF": "1e-5 eV", "ENCUT": "520 eV", "ISMEAR": "0 (Gaussian)", "SIGMA": "0.1 eV", "description": "VASP SCAN+rVV10 meta-GGA used to generate the NEP training reference data (INCAR.NEP settings).", "kpoints": "Gamma-centered, KSPACING=0.25 Angstrom^-1", "van_der_waals": "rVV10 nonlo... | true | true | ,Ag,Al,Br,Cs, |
PO_d6dc8a72fe7fb808ba13e6892 | d6dc8a72fe7fb808ba13e6892742fedbce1f6aeb2a8ed2f024caa3afd7809a33b51b0de5c501c6d3b98ea395f1bfc1c194426a54f7f8af540262384caec9d53e | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -239.558856 | [
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[
... | [
true,
true,
true
] | AgAlBr6Cs2 | AgAlBr6Cs2 | A6B2CD | [
"Ag",
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] | [
0.1,
0.1,
0.6,
0.2
] | [
47,
13,
35,
35,
35,
35,
35,
35,
55,
55
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__9"
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PO_7d14bb5b52c57cc6862202adc | 7d14bb5b52c57cc6862202adcb3c7a18729ebfc0ce41ec1d2f509b4569f8477507c370c203816ae7c7754d26de563d831a15879957c6c9669cd35dbf5bf1edcb | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -487.033315 | [
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] | false | null | null | null | null | null | 0.212433 | 0.112206 | null | CO_7d6df97f83791516973dac782 | 7d6df97f83791516973dac782cf197fa06aa5ae4980e310fcdf6cae47e8b9103be9b73ffc7b801af488232d8d125c3e3d37b1c2c22a110d05025a6a108314006 | 58a85a352b8e1614f390a38353dfaad90bb823b0702f3bfa313ebd0d612df71fb0917805a9def0b366cb28491a5cc6832ddd492ab4150f2ec000971c4750fa84 | [
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[
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... | [
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] | Ag2Al2Br12Cs4 | AgAlBr6Cs2 | A6B2CD | [
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0.1,
0.1,
0.6,
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35,
35,
35,
35,
35,
35,
35,
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55,
55,
55,
55
] | 20 | 4 | 3 | [
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1
] | [
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PO_c2b0c3a03375daf049da8e662 | c2b0c3a03375daf049da8e66235eb2618961081de34a024c29720e751459bb43e37b0b41a1d12cc153a1465311d30e774090daf20ffb3aedfe53eac05b507715 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -238.172413 | [
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[
0... | [
true,
true,
true
] | AgAlBr6Cs2 | AgAlBr6Cs2 | A6B2CD | [
"Ag",
"Al",
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"Cs"
] | [
0.1,
0.1,
0.6,
0.2
] | [
47,
13,
35,
35,
35,
35,
35,
35,
55,
55
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__11"
] | null | {"compound": "Cs2AgAlBr6", "input": {"EDIFF": "1e-5 eV", "ENCUT": "520 eV", "ISMEAR": "0 (Gaussian)", "SIGMA": "0.1 eV", "description": "VASP SCAN+rVV10 meta-GGA used to generate the NEP training reference data (INCAR.NEP settings).", "kpoints": "Gamma-centered, KSPACING=0.25 Angstrom^-1", "van_der_waals": "rVV10 nonlo... | true | true | ,Ag,Al,Br,Cs, |
PO_4c8fa76da19e1860e35a04813 | 4c8fa76da19e1860e35a048133d011c30f9dd396aa6688db0cb9cb59c0922f8e8d34d188da475dac496c330164130e1da2951a92d8570d64e36503d4f9914c37 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,930.130331 | [
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[
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[
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... | [
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35,
... | 80 | 4 | 3 | [
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PO_d645388206807dc2e30edf683 | d645388206807dc2e30edf6830892bdb5791083d19761c8c5ec3dff04925142031dcf479dea797b336b7df1bc09f773e8f29182689ec8c36fb93abdb6b53706b | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,931.985196 | [
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PO_baf104d671509415f0322cc0e | baf104d671509415f0322cc0eb5ffe80e9cc34a3c5056eb34f82d6a15d897a5893f3a8819d8579bf67f879f842183a4eddddd6314d22de4ef782e09f6b5d622b | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -243.299459 | [
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PO_535c2c461a5c934cf572f471a | 535c2c461a5c934cf572f471a09e22f35914d034dc3945b9b359a549bcb31aa70c9ab13a60619745475604e4e3ff3e223527d527e8535f372b33c982c6361c7d | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,944.254724 | [
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5... | [
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... | 80 | 4 | 3 | [
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... | [
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0.6,
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0.1,
0.6,
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PO_751364d66b456411215fd038b | 751364d66b456411215fd038b0bfd9ce24204351bafe7478f8fa32260b9bc89e2bf4ee679758ab381e6e915ed3caaa50fd35c26191b4b811617f946926056b1c | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -475.304765 | [
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3.35... | [
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PO_7ebc9b33d6cc5021d6ee11e28 | 7ebc9b33d6cc5021d6ee11e28adeeb78bc82f0ba2d8a7bf1e3d3f7331fc0d4d91ff9323d513ef39c37cda712f4ad501cbeefbbdcb37454e081505a8421d38b0e | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -243.352531 | [
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35,
35,
35,
35,
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] | 10 | 4 | 3 | [
1,
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1
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PO_4ad7faeccab6452b2697741a4 | 4ad7faeccab6452b2697741a428a9207ed5f74e57960f92adaf5854a9c62c92cb8f93997c48f20a3ed5f6cc123feb4ac16eb1a7ccc2ec730b2cc5d83ddae3b8c | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,931.257959 | [
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-7.16... | [
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... | 80 | 4 | 3 | [
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PO_885638dbb4a7c44b5672325f7 | 885638dbb4a7c44b5672325f720457354f3e7375648ae4ce411b5719f7b91df7be6b9a1dde92b88cc5ec2ab8d02ab12d33e335b9e926d234b11dd9131416fa2c | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,943.907937 | [
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... | [
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... | 80 | 4 | 3 | [
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[
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15.365... | [
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... | 80 | 4 | 3 | [
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[
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3.80... | [
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PO_5a7033bd746c887fe592fba89 | 5a7033bd746c887fe592fba89892ecdf8b6d66480bb1a25a5decacfcb3ad5ba8b3c1b3bedf0326c2c7c7b58c950d93cc01dac5690c9f7f388662ce1c36c742f8 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,929.500339 | [
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-7... | [
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16... | [
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PO_6db797ba3bd9546f1a77ea130 | 6db797ba3bd9546f1a77ea1308d1e3979b67455da797e5d07743fba790eb503fbbec337c90cee5f28925c355b2ef74485c0a2dc703e8a2b4541b95da7df63672 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -481.978116 | [
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[
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3.48... | [
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PO_4c178b4eba6718b97d901f0bf | 4c178b4eba6718b97d901f0bfd516567ec7d89750f61ab87e204fd8983b154ed3c500523052d11ebeed4c3c37a8d42ead3a242b4257b2c11bad2fa674c4d7eb9 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -243.277388 | [
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[
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true,
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0.1,
0.6,
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13,
35,
35,
35,
35,
35,
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55,
55
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1,
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1
] | [
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PO_466ea5b0122df4a88303c9225 | 466ea5b0122df4a88303c92252d46c1ec430c34d2c28e8256d8ef3ffe3bf4900e9b64306293ad120b8517de81a0e6ef818902df2802f7657c0b4bcfc0b257e15 | 2026-06-03T16:51:18 | DS_zqofv7mcsq1v_0 | 1 | VASP | DFT-SCAN+rVV10 | -1,942.753776 | [
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5.6... | [
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... | 80 | 4 | 3 | [
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[
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5.43165... | [
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-... | [
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... | 80 | 4 | 3 | [
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... | [
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[
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3.81... | [
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] | [
"Halide_Double_Perovskite_Octahedral_Tilting__Cs2AgAlBr6__36"
] | null | {"compound": "Cs2AgAlBr6", "input": {"EDIFF": "1e-5 eV", "ENCUT": "520 eV", "ISMEAR": "0 (Gaussian)", "SIGMA": "0.1 eV", "description": "VASP SCAN+rVV10 meta-GGA used to generate the NEP training reference data (INCAR.NEP settings).", "kpoints": "Gamma-centered, KSPACING=0.25 Angstrom^-1", "van_der_waals": "rVV10 nonlo... | true | true | ,Ag,Al,Br,Cs, |
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Cite this dataset
Baskurt, M., Fransson, E., Lindvik, M., Erhart, P., and Wiktor, J. Halide Double Perovskite Octahedral Tilting. ColabFit, 2026. https://doi.org/None
Cite this dataset
Baskurt, M., Fransson, E., Lindvik, M., Erhart, P., and Wiktor, J. Halide Double Perovskite Octahedral Tilting. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_zqofv7mcsq1v_0
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Dataset Name
Halide Double Perovskite Octahedral Tilting
Description
DFT reference structures used to train neuroevolution potentials (NEP) for a study disentangling lone-pair chemistry and geometric effects in the octahedral tilting of halide double perovskites. The dataset contains the training configurations (with energies, forces, and stresses) for three representative compounds: Cs2AgAlBr6, Cs2AgBiBr6, and Cs2InBiBr6. Reference calculations used VASP with the SCAN+rVV10 meta-GGA functional (BPARAM=15.7, CPARAM=0.0093), a 520 eV plane-wave cutoff, Gaussian smearing (SIGMA=0.1 eV), and Gamma-centered Brillouin-zone sampling (KSPACING=0.25). Configuration sets group the structures by compound.
Dataset authors
Mehmet Baskurt, Erik Fransson, Madeleine Lindvik, Paul Erhart, Julia Wiktor
Publication
https://doi.org/10.48550/arXiv.2605.19414
Original data link
https://doi.org/10.5281/zenodo.18841767
License
CC-BY-4.0
Number of unique molecular configurations
1389
Number of atoms
89760
Elements included
Ag, Al, Bi, Br, Cs, In
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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