Discovery
Collection
TBD • 6 items • Updated
Datasets:
Tasks:
Text Generation
Formats:
parquet
Languages:
English
Size:
10K - 100K
Tags:
materials-science
chemistry
material-discovery
supervised-fine-tuning
chain-of-thought
materials-project
License:
id stringlengths 35 35 | messages listlengths 2 2 | task stringclasses 1
value | source stringclasses 1
value | split stringclasses 1
value | metadata_json stringlengths 759 861 | reference_answer_json stringlengths 405 485 | _cell_length_a float64 2.87 18.2 | _cell_length_b float64 2.87 24.6 | _cell_length_c float64 2.94 23.1 | _cell_angle_alpha float64 20.2 154 | _cell_angle_beta float64 20.2 154 | _cell_angle_gamma float64 20.2 162 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
task_b__MP__test__basic__mp-3253556 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Li-Sc-Sn-Yb\nMaterial family: intermetallic/alloy\nStability: near-stable; energy above hull ≈ 0.061 eV/atom\nElectronic character: metallic or near-metallic... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3253556","formula":"LiYb2ScSn2","reduced_formula":"LiScSn2Yb2","formula_key":"Li:1|Sc:1|Sn:2|Yb:2","elements":["Li","Sc","Sn","Yb"],"chemical_system":"Li-Sc-Sn-Yb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09... | {"candidate_formula":"LiYb2ScSn2","material_id":"mp-3253556","rationale_properties":{"energy_above_hull_eV_per_atom":0.060756223761909006,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.58631627611111,"unit_cell":{"_cell_length_a":4.756902762194317,"_cell_length_b":7.690096534667626,"_... | 4.756903 | 7.690097 | 8.509182 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3251005 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Dy-Ir-Nb-Tm\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3251005","formula":"DyTmNbIr3","reduced_formula":"DyIr3NbTm","formula_key":"Dy:1|Ir:3|Nb:1|Tm:1","elements":["Dy","Ir","Nb","Tm"],"chemical_system":"Dy-Ir-Nb-Tm","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-2... | {"candidate_formula":"DyTmNbIr3","material_id":"mp-3251005","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.921971570833335,"unit_cell":{"_cell_length_a":5.229441055705949,"_cell_length_b":5.229441117209516,"_cell_length_c":5.... | 5.229441 | 5.229441 | 5.22944 | 64.851807 | 64.851814 | 64.851808 |
task_b__MP__test__basic__mp-3296960 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ho-Os-Si\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3296960","formula":"Ho2Si5Os3","reduced_formula":"Ho2Os3Si5","formula_key":"Ho:2|Os:3|Si:5","elements":["Ho","Os","Si"],"chemical_system":"Ho-Os-Si","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2... | {"candidate_formula":"Ho2Si5Os3","material_id":"mp-3296960","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7902638029999991,"unit_cell":{"_cell_length_a":8.0815085498081,"_cell_length_b":8.081514493212286,"_cell_length_c":5.7... | 8.081509 | 8.081514 | 5.762907 | 70.63372 | 70.63406 | 94.129801 |
task_b__MP__test__basic__mp-3249278 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Co-Ir-Pd-Th\nMaterial family: intermetallic/alloy\nStability: near-stable; energy above hull ≈ 0.001 eV/atom\nElectronic character: metallic or near-metallic... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3249278","formula":"Th6CoIrPd6","reduced_formula":"CoIrPd6Th6","formula_key":"Co:1|Ir:1|Pd:6|Th:6","elements":["Co","Ir","Pd","Th"],"chemical_system":"Co-Ir-Pd-Th","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09... | {"candidate_formula":"Th6CoIrPd6","material_id":"mp-3249278","rationale_properties":{"energy_above_hull_eV_per_atom":0.0006166097402410001,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.806061019999991,"unit_cell":{"_cell_length_a":8.04988250939947,"_cell_length_b":8.049883007065993,"... | 8.049883 | 8.049883 | 8.049881 | 114.314069 | 114.314075 | 114.314071 |
task_b__MP__test__basic__mp-3204114 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: C-Mn-Ru-Y\nMaterial family: carbide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3204114","formula":"Y4MnRuC8","reduced_formula":"C8MnRuY4","formula_key":"C:8|Mn:1|Ru:1|Y:4","elements":["C","Mn","Ru","Y"],"chemical_system":"C-Mn-Ru-Y","material_family":"carbide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source"... | {"candidate_formula":"Y4MnRuC8","material_id":"mp-3204114","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.386666283534481,"unit_cell":{"_cell_length_a":6.6160670627158495,"_cell_length_b":6.616065805597454,"_cell_length_c":6.... | 6.616067 | 6.616066 | 6.616066 | 134.186839 | 109.474118 | 88.259 |
task_b__MP__test__basic__mp-3326965 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Pt-Si-Sr\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3326965","formula":"Sr2Si5Pt3","reduced_formula":"Pt3Si5Sr2","formula_key":"Pt:3|Si:5|Sr:2","elements":["Pt","Si","Sr"],"chemical_system":"Pt-Si-Sr","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2... | {"candidate_formula":"Sr2Si5Pt3","material_id":"mp-3326965","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.8436976705000001,"unit_cell":{"_cell_length_a":8.358375882456839,"_cell_length_b":8.35837673491025,"_cell_length_c":8.... | 8.358376 | 8.358377 | 8.358376 | 137.491054 | 105.615331 | 89.636207 |
task_b__MP__test__basic__mp-3275838 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ba-Li-O-U\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 1.805 eV\nForma... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3275838","formula":"Ba3LiUO6","reduced_formula":"Ba3LiO6U","formula_key":"Ba:3|Li:1|O:6|U:1","elements":["Ba","Li","O","U"],"chemical_system":"Ba-Li-O-U","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"... | {"candidate_formula":"Ba3LiUO6","material_id":"mp-3275838","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.8051000000000001,"formation_energy_eV_per_atom":-3.067199625378789,"unit_cell":{"_cell_length_a":7.31656730865779,"_cell_length_b":7.316567444597799,"_cell... | 7.316567 | 7.316567 | 7.316567 | 93.375051 | 93.375045 | 93.375048 |
task_b__MP__test__basic__mp-3239754 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: C-Dy-Ho-Ni\nMaterial family: carbide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3239754","formula":"DyHo(NiC)2","reduced_formula":"C2DyHoNi2","formula_key":"C:2|Dy:1|Ho:1|Ni:2","elements":["C","Dy","Ho","Ni"],"chemical_system":"C-Dy-Ho-Ni","material_family":"carbide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_s... | {"candidate_formula":"DyHo(NiC)2","material_id":"mp-3239754","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.501250814999998,"unit_cell":{"_cell_length_a":3.6109206146766812,"_cell_length_b":3.6109206146766812,"_cell_length_c"... | 3.610921 | 3.610921 | 6.84196 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3203998 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cl-S-Ta\nMaterial family: mixed-sulfide/chloride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ ... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3203998","formula":"TaSCl9","reduced_formula":"Cl9STa","formula_key":"Cl:9|S:1|Ta:1","elements":["Cl","S","Ta"],"chemical_system":"Cl-S-Ta","material_family":"mixed-sulfide/chloride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source... | {"candidate_formula":"TaSCl9","material_id":"mp-3203998","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.6026000000000002,"formation_energy_eV_per_atom":-0.9186045566041651,"unit_cell":{"_cell_length_a":7.494636011295704,"_cell_length_b":7.4946361386575315,"_cel... | 7.494636 | 7.494636 | 13.935495 | 74.03301 | 74.033009 | 63.95605 |
task_b__MP__test__basic__mp-3215411 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Pb-S-Ta-W\nMaterial family: sulfide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3215411","formula":"Ta5Pb2WS12","reduced_formula":"Pb2S12Ta5W","formula_key":"Pb:2|S:12|Ta:5|W:1","elements":["Pb","S","Ta","W"],"chemical_system":"Pb-S-Ta-W","material_family":"sulfide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Ta5Pb2WS12","material_id":"mp-3215411","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.10633922552083,"unit_cell":{"_cell_length_a":5.763995480213644,"_cell_length_b":5.763991872053608,"_cell_length_c":15... | 5.763995 | 5.763992 | 15.011945 | 90 | 90 | 119.999694 |
task_b__MP__test__basic__mp-3210587 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: As-Rb-Ti-Zn\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 0.788 eV... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3210587","formula":"Rb2TiZn3As4","reduced_formula":"As4Rb2TiZn3","formula_key":"As:4|Rb:2|Ti:1|Zn:3","elements":["As","Rb","Ti","Zn"],"chemical_system":"As-Rb-Ti-Zn","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-... | {"candidate_formula":"Rb2TiZn3As4","material_id":"mp-3210587","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.7877999999999991,"formation_energy_eV_per_atom":-0.6785693584166661,"unit_cell":{"_cell_length_a":7.863166490991246,"_cell_length_b":7.8631665397004085,... | 7.863166 | 7.863167 | 5.855528 | 90 | 90 | 136.271284 |
task_b__MP__test__basic__mp-3206463 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Al-Ba-Se-Y\nMaterial family: selenide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 2.242 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3206463","formula":"Ba2YAlSe5","reduced_formula":"AlBa2Se5Y","formula_key":"Al:1|Ba:2|Se:5|Y:1","elements":["Al","Ba","Se","Y"],"chemical_system":"Al-Ba-Se-Y","material_family":"selenide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_s... | {"candidate_formula":"Ba2YAlSe5","material_id":"mp-3206463","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.2423,"formation_energy_eV_per_atom":-2.00529579170139,"unit_cell":{"_cell_length_a":7.380177656889528,"_cell_length_b":8.749567946366822,"_cell_length_c":... | 7.380178 | 8.749568 | 9.533197 | 103.535629 | 102.810601 | 107.492511 |
task_b__MP__test__basic__mp-3251584 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Bi-Ca-Tm\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 0.594 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3251584","formula":"Ca3TmBi3","reduced_formula":"Bi3Ca3Tm","formula_key":"Bi:3|Ca:3|Tm:1","elements":["Bi","Ca","Tm"],"chemical_system":"Bi-Ca-Tm","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Ca3TmBi3","material_id":"mp-3251584","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.5939000000000001,"formation_energy_eV_per_atom":-1.045176048571432,"unit_cell":{"_cell_length_a":8.135404803899544,"_cell_length_b":8.340131770992146,"_cel... | 8.135405 | 8.340132 | 8.34013 | 109.963131 | 108.974722 | 108.974716 |
task_b__MP__test__basic__mp-3211005 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: O-Ru-Sc-Sr\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 0.724 eV\nFormation ene... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3211005","formula":"Sr4ScRuO8","reduced_formula":"O8RuScSr4","formula_key":"O:8|Ru:1|Sc:1|Sr:4","elements":["O","Ru","Sc","Sr"],"chemical_system":"O-Ru-Sc-Sr","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"Sr4ScRuO8","material_id":"mp-3211005","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.7241000000000001,"formation_energy_eV_per_atom":-2.840612395714286,"unit_cell":{"_cell_length_a":6.932463539538469,"_cell_length_b":6.932463267045963,"_ce... | 6.932464 | 6.932463 | 5.620673 | 90 | 90 | 132.215801 |
task_b__MP__test__basic__mp-3215743 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cl-Co-Rb-Sb\nMaterial family: chloride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: small-gap semiconductor; band gap ≈ 0.49 eV\n... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3215743","formula":"Rb4CoSbCl12","reduced_formula":"Cl12CoRb4Sb","formula_key":"Cl:12|Co:1|Rb:4|Sb:1","elements":["Cl","Co","Rb","Sb"],"chemical_system":"Cl-Co-Rb-Sb","material_family":"chloride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","sn... | {"candidate_formula":"Rb4CoSbCl12","material_id":"mp-3215743","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.489699999999999,"formation_energy_eV_per_atom":-1.457983092499999,"unit_cell":{"_cell_length_a":7.045036009074976,"_cell_length_b":7.045036009074976,"_c... | 7.045036 | 7.045036 | 10.145597 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3200960 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ag-I-Mn-O\nMaterial family: mixed-oxide/iodide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: small-gap semiconductor; band gap ≈ 0... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3200960","formula":"MnAgIO6","reduced_formula":"AgIMnO6","formula_key":"Ag:1|I:1|Mn:1|O:6","elements":["Ag","I","Mn","O"],"chemical_system":"Ag-I-Mn-O","material_family":"mixed-oxide/iodide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapsho... | {"candidate_formula":"MnAgIO6","material_id":"mp-3200960","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.42809999999999904,"formation_energy_eV_per_atom":-0.8919131666091951,"unit_cell":{"_cell_length_a":5.034330376479007,"_cell_length_b":5.034330244758826,"_ce... | 5.03433 | 5.03433 | 5.149126 | 90 | 90 | 119.999982 |
task_b__MP__test__basic__mp-3298988 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Ir-Lu-Y\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForma... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3298988","formula":"YLuB6Ir","reduced_formula":"B6IrLuY","formula_key":"B:6|Ir:1|Lu:1|Y:1","elements":["B","Ir","Lu","Y"],"chemical_system":"B-Ir-Lu-Y","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v... | {"candidate_formula":"YLuB6Ir","material_id":"mp-3298988","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.756110612962961,"unit_cell":{"_cell_length_a":3.604341112929928,"_cell_length_b":9.095942331344155,"_cell_length_c":11.4... | 3.604341 | 9.095942 | 11.460541 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3204139 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Mn-Mo-Ta\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3204139","formula":"Ta5Mn6B6Mo","reduced_formula":"B6Mn6MoTa5","formula_key":"B:6|Mn:6|Mo:1|Ta:5","elements":["B","Mn","Mo","Ta"],"chemical_system":"B-Mn-Mo-Ta","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_s... | {"candidate_formula":"Ta5Mn6B6Mo","material_id":"mp-3204139","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.5691290632535121,"unit_cell":{"_cell_length_a":6.797645902506877,"_cell_length_b":6.806711638583376,"_cell_length_c":... | 6.797646 | 6.806712 | 6.797645 | 126.924452 | 126.806247 | 78.439284 |
task_b__MP__test__basic__mp-3209192 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Hf-N-Re-Sr\nMaterial family: nitride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 1.887 eV\nFo... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3209192","formula":"Sr5HfReN7","reduced_formula":"HfN7ReSr5","formula_key":"Hf:1|N:7|Re:1|Sr:5","elements":["Hf","N","Re","Sr"],"chemical_system":"Hf-N-Re-Sr","material_family":"nitride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Sr5HfReN7","material_id":"mp-3209192","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.8869,"formation_energy_eV_per_atom":-1.135238055267856,"unit_cell":{"_cell_length_a":6.501406091134252,"_cell_length_b":9.342524921560498,"_cell_length_c"... | 6.501406 | 9.342525 | 9.46609 | 112.827224 | 99.220426 | 89.578475 |
task_b__MP__test__basic__mp-3193113 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ho-Ir-Ru-Tb\nMaterial family: intermetallic/alloy\nStability: near-stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; ba... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3193113","formula":"Tb9Ho(IrRu)2","reduced_formula":"HoIr2Ru2Tb9","formula_key":"Ho:1|Ir:2|Ru:2|Tb:9","elements":["Ho","Ir","Ru","Tb"],"chemical_system":"Ho-Ir-Ru-Tb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025... | {"candidate_formula":"Tb9Ho(IrRu)2","material_id":"mp-3193113","rationale_properties":{"energy_above_hull_eV_per_atom":0.00020508341275100002,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.558987420357145,"unit_cell":{"_cell_length_a":6.438050774304739,"_cell_length_b":7.2094165721085... | 6.438051 | 7.209417 | 8.519065 | 96.397416 | 112.201279 | 89.999992 |
task_b__MP__test__basic__mp-3214900 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cd-Cs-S\nMaterial family: sulfide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 2.203 eV\nForma... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3214900","formula":"Cs6CdS4","reduced_formula":"CdCs6S4","formula_key":"Cd:1|Cs:6|S:4","elements":["Cd","Cs","S"],"chemical_system":"Cd-Cs-S","material_family":"sulfide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-09-2... | {"candidate_formula":"Cs6CdS4","material_id":"mp-3214900","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.2027,"formation_energy_eV_per_atom":-1.20982021375,"unit_cell":{"_cell_length_a":10.8057143931638,"_cell_length_b":10.805713784591765,"_cell_length_c":8.461... | 10.805714 | 10.805714 | 8.461355 | 90 | 90 | 119.999999 |
task_b__MP__test__basic__mp-3247256 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Bi-Ca-Eu\nMaterial family: intermetallic/alloy\nStability: near-stable; energy above hull ≈ 0.001 eV/atom\nElectronic character: metallic or near-metallic; b... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3247256","formula":"CaEuBi4","reduced_formula":"Bi4CaEu","formula_key":"Bi:4|Ca:1|Eu:1","elements":["Bi","Ca","Eu"],"chemical_system":"Bi-Ca-Eu","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"CaEuBi4","material_id":"mp-3247256","rationale_properties":{"energy_above_hull_eV_per_atom":0.001004024166668,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.6586024958333301,"unit_cell":{"_cell_length_a":9.086647623538331,"_cell_length_b":9.086647591502874,"_cell... | 9.086648 | 9.086648 | 4.559052 | 90 | 90 | 149.589823 |
task_b__MP__test__basic__mp-3248505 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Os-Pm-Re\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3248505","formula":"Pm2ReOs3","reduced_formula":"Os3Pm2Re","formula_key":"Os:3|Pm:2|Re:1","elements":["Os","Pm","Re"],"chemical_system":"Os-Pm-Re","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Pm2ReOs3","material_id":"mp-3248505","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.189519071250003,"unit_cell":{"_cell_length_a":5.621046149054416,"_cell_length_b":5.252179849163392,"_cell_length_c":5.6... | 5.621046 | 5.25218 | 5.621046 | 57.648257 | 60.000004 | 57.648263 |
task_b__MP__test__basic__mp-3213875 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Al-Ir-Ti-Zr\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3213875","formula":"Zr6Ti5Al11Ir7","reduced_formula":"Al11Ir7Ti5Zr6","formula_key":"Al:11|Ir:7|Ti:5|Zr:6","elements":["Al","Ir","Ti","Zr"],"chemical_system":"Al-Ir-Ti-Zr","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v... | {"candidate_formula":"Zr6Ti5Al11Ir7","material_id":"mp-3213875","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.004184328390806,"unit_cell":{"_cell_length_a":8.774746644375575,"_cell_length_b":8.77474728605529,"_cell_length_c"... | 8.774747 | 8.774747 | 8.758216 | 59.937538 | 59.937537 | 60.000003 |
task_b__MP__test__basic__mp-3210206 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Al-Cd-F-Li\nMaterial family: fluoride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: insulator; band gap ≈ 6.032 eV\nFormation ener... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3210206","formula":"LiAlCdF6","reduced_formula":"AlCdF6Li","formula_key":"Al:1|Cd:1|F:6|Li:1","elements":["Al","Cd","F","Li"],"chemical_system":"Al-Cd-F-Li","material_family":"fluoride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sou... | {"candidate_formula":"LiAlCdF6","material_id":"mp-3210206","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":6.0318,"formation_energy_eV_per_atom":-3.264755350185185,"unit_cell":{"_cell_length_a":4.98515388858186,"_cell_length_b":4.9851545062044575,"_cell_length_c":... | 4.985154 | 4.985155 | 9.427853 | 90 | 90 | 120.000002 |
task_b__MP__test__basic__mp-3284257 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Al-I-Rb\nMaterial family: iodide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: insulator; band gap ≈ 3.929 eV\nFormation energy: n... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3284257","formula":"RbAlI4","reduced_formula":"AlI4Rb","formula_key":"Al:1|I:4|Rb:1","elements":["Al","I","Rb"],"chemical_system":"Al-I-Rb","material_family":"iodide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-09-25",... | {"candidate_formula":"RbAlI4","material_id":"mp-3284257","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":3.9295,"formation_energy_eV_per_atom":-1.159731080208333,"unit_cell":{"_cell_length_a":8.223643762650648,"_cell_length_b":9.913670878682774,"_cell_length_c":14... | 8.223644 | 9.913671 | 14.477252 | 74.507749 | 90 | 90 |
task_b__MP__test__basic__mp-3205976 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ga-N-Ni-Ta\nMaterial family: nitride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3205976","formula":"Ta12Ga9Ni3N4","reduced_formula":"Ga9N4Ni3Ta12","formula_key":"Ga:9|N:4|Ni:3|Ta:12","elements":["Ga","N","Ni","Ta"],"chemical_system":"Ga-N-Ni-Ta","material_family":"nitride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snap... | {"candidate_formula":"Ta12Ga9Ni3N4","material_id":"mp-3205976","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.665678117249996,"unit_cell":{"_cell_length_a":8.142471142712441,"_cell_length_b":8.152464443531782,"_cell_length_c"... | 8.142471 | 8.152464 | 8.152464 | 59.999997 | 59.959389 | 59.959389 |
task_b__MP__test__basic__mp-3278075 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Dy-Hg-Ho\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3278075","formula":"Dy7HoHg4","reduced_formula":"Dy7Hg4Ho","formula_key":"Dy:7|Hg:4|Ho:1","elements":["Dy","Hg","Ho"],"chemical_system":"Dy-Hg-Ho","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Dy7HoHg4","material_id":"mp-3278075","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.46688537750000103,"unit_cell":{"_cell_length_a":5.074767693707618,"_cell_length_b":7.061072697184155,"_cell_length_c":9... | 5.074768 | 7.061073 | 9.096854 | 90.010158 | 90 | 90 |
task_b__MP__test__basic__mp-3251738 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Mo-N-Yb\nMaterial family: nitride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFormat... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3251738","formula":"YbMoN2","reduced_formula":"MoN2Yb","formula_key":"Mo:1|N:2|Yb:1","elements":["Mo","N","Yb"],"chemical_system":"Mo-N-Yb","material_family":"nitride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-09-25"... | {"candidate_formula":"YbMoN2","material_id":"mp-3251738","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.049016670625,"unit_cell":{"_cell_length_a":5.9785743860853415,"_cell_length_b":5.978573728940037,"_cell_length_c":5.97857... | 5.978574 | 5.978574 | 5.978573 | 28.914238 | 28.914247 | 28.914247 |
task_b__MP__test__basic__mp-3241131 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ac-Hg-Ni\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3241131","formula":"Ac2Ni2Hg","reduced_formula":"Ac2HgNi2","formula_key":"Ac:2|Hg:1|Ni:2","elements":["Ac","Hg","Ni"],"chemical_system":"Ac-Hg-Ni","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Ac2Ni2Hg","material_id":"mp-3241131","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.354493774500002,"unit_cell":{"_cell_length_a":4.198073369938312,"_cell_length_b":4.198072385310984,"_cell_length_c":8.7... | 4.198073 | 4.198072 | 8.789194 | 90 | 90 | 120.000008 |
task_b__MP__test__basic__mp-3208909 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Be-Hf-Te\nMaterial family: telluride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3208909","formula":"Hf5(BeTe)2","reduced_formula":"Be2Hf5Te2","formula_key":"Be:2|Hf:5|Te:2","elements":["Be","Hf","Te"],"chemical_system":"Be-Hf-Te","material_family":"telluride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"... | {"candidate_formula":"Hf5(BeTe)2","material_id":"mp-3208909","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.48869377555555105,"unit_cell":{"_cell_length_a":7.130064205083467,"_cell_length_b":7.13006365948779,"_cell_length_c":... | 7.130064 | 7.130064 | 13.699951 | 90 | 90 | 150.705345 |
task_b__MP__test__basic__mp-3300625 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Er-Ir-Sc-Si\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3300625","formula":"Er8Sc12Si15Ir","reduced_formula":"Er8IrSc12Si15","formula_key":"Er:8|Ir:1|Sc:12|Si:15","elements":["Er","Ir","Sc","Si"],"chemical_system":"Er-Ir-Sc-Si","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25... | {"candidate_formula":"Er8Sc12Si15Ir","material_id":"mp-3300625","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.8893236472685191,"unit_cell":{"_cell_length_a":7.048000285490189,"_cell_length_b":7.4040226324131275,"_cell_length... | 7.048 | 7.404023 | 13.872447 | 90 | 90 | 90.175181 |
task_b__MP__test__basic__mp-3213877 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Nb-Ni-V\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForma... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3213877","formula":"Nb2V(Ni10B3)2","reduced_formula":"B6Nb2Ni20V","formula_key":"B:6|Nb:2|Ni:20|V:1","elements":["B","Nb","Ni","V"],"chemical_system":"B-Nb-Ni-V","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_... | {"candidate_formula":"Nb2V(Ni10B3)2","material_id":"mp-3213877","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.337534367758621,"unit_cell":{"_cell_length_a":7.397407476222095,"_cell_length_b":7.3974044766696005,"_cell_length_... | 7.397407 | 7.397404 | 7.397406 | 60.000009 | 60.000006 | 60.000017 |
task_b__MP__test__basic__mp-3203440 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ag-Br-O-Y\nMaterial family: mixed-oxide/bromide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3203440","formula":"YAg6BrO8","reduced_formula":"Ag6BrO8Y","formula_key":"Ag:6|Br:1|O:8|Y:1","elements":["Ag","Br","O","Y"],"chemical_system":"Ag-Br-O-Y","material_family":"mixed-oxide/bromide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snap... | {"candidate_formula":"YAg6BrO8","material_id":"mp-3203440","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.820925445468748,"unit_cell":{"_cell_length_a":7.007946903251119,"_cell_length_b":7.007946640532968,"_cell_length_c":7.0... | 7.007947 | 7.007947 | 7.007946 | 60.000004 | 60.000005 | 59.999997 |
task_b__MP__test__basic__mp-3248541 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: C-F-Pr\nMaterial family: mixed-fluoride/carbide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 1.123 eV\n... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3248541","formula":"Pr2CF2","reduced_formula":"CF2Pr2","formula_key":"C:1|F:2|Pr:2","elements":["C","F","Pr"],"chemical_system":"C-F-Pr","material_family":"mixed-fluoride/carbide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"... | {"candidate_formula":"Pr2CF2","material_id":"mp-3248541","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.1233,"formation_energy_eV_per_atom":-2.503635786666666,"unit_cell":{"_cell_length_a":3.880982500334302,"_cell_length_b":3.8809827735669145,"_cell_length_c":6... | 3.880983 | 3.880983 | 6.636731 | 90 | 90 | 120.000023 |
task_b__MP__test__basic__mp-3332770 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Eu-N-O\nMaterial family: mixed-oxide/nitride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3332770","formula":"Eu2NO","reduced_formula":"Eu2NO","formula_key":"Eu:2|N:1|O:1","elements":["Eu","N","O"],"chemical_system":"Eu-N-O","material_family":"mixed-oxide/nitride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025... | {"candidate_formula":"Eu2NO","material_id":"mp-3332770","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-2.143618495624999,"unit_cell":{"_cell_length_a":6.203788955597102,"_cell_length_b":6.2037892293843395,"_cell_length_c":6.203... | 6.203789 | 6.203789 | 6.203789 | 131.911111 | 131.911117 | 70.36945 |
task_b__MP__test__basic__mp-3212439 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ba-Ca-Ga-Sb\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: small-gap semiconductor; band gap ... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3212439","formula":"Ba2Ca3(GaSb3)2","reduced_formula":"Ba2Ca3Ga2Sb6","formula_key":"Ba:2|Ca:3|Ga:2|Sb:6","elements":["Ba","Ca","Ga","Sb"],"chemical_system":"Ba-Ca-Ga-Sb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2... | {"candidate_formula":"Ba2Ca3(GaSb3)2","material_id":"mp-3212439","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.215399999999999,"formation_energy_eV_per_atom":-0.9447109523076901,"unit_cell":{"_cell_length_a":4.670945469661856,"_cell_length_b":12.60549039805354... | 4.670945 | 12.60549 | 14.231958 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3215405 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cu-Hf-Sb-Sn\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3215405","formula":"Hf10Cu2(SnSb)3","reduced_formula":"Cu2Hf10Sb3Sn3","formula_key":"Cu:2|Hf:10|Sb:3|Sn:3","elements":["Cu","Hf","Sb","Sn"],"chemical_system":"Cu-Hf-Sb-Sn","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"... | {"candidate_formula":"Hf10Cu2(SnSb)3","material_id":"mp-3215405","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.48970034611111,"unit_cell":{"_cell_length_a":8.526927783982115,"_cell_length_b":8.526928277685192,"_cell_length_c... | 8.526928 | 8.526928 | 5.753323 | 90 | 90 | 119.999994 |
task_b__MP__test__basic__mp-3223735 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Mg-P-Rh-Si\nMaterial family: mixed-phosphide/silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; ban... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3223735","formula":"MgSi(PRh2)3","reduced_formula":"MgP3Rh6Si","formula_key":"Mg:1|P:3|Rh:6|Si:1","elements":["Mg","P","Rh","Si"],"chemical_system":"Mg-P-Rh-Si","material_family":"mixed-phosphide/silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-... | {"candidate_formula":"MgSi(PRh2)3","material_id":"mp-3223735","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.83957268762987,"unit_cell":{"_cell_length_a":7.056002667152439,"_cell_length_b":7.056004197319588,"_cell_length_c":3... | 7.056003 | 7.056004 | 3.517211 | 90 | 90 | 119.999993 |
task_b__MP__test__basic__mp-3212380 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Br-Ir-Sr\nMaterial family: bromide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForma... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3212380","formula":"Sr2Ir2Br","reduced_formula":"BrIr2Sr2","formula_key":"Br:1|Ir:2|Sr:2","elements":["Br","Ir","Sr"],"chemical_system":"Br-Ir-Sr","material_family":"bromide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025... | {"candidate_formula":"Sr2Ir2Br","material_id":"mp-3212380","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.0580399575,"unit_cell":{"_cell_length_a":4.321940536454919,"_cell_length_b":4.3219398953866275,"_cell_length_c":17.3024... | 4.321941 | 4.32194 | 17.302481 | 90 | 90 | 120.000012 |
task_b__MP__test__basic__mp-3302457 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ba-Ir-Nb-O\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: small-gap semiconductor; band gap ≈ 0.226 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3302457","formula":"Ba4Nb(IrO4)3","reduced_formula":"Ba4Ir3NbO12","formula_key":"Ba:4|Ir:3|Nb:1|O:12","elements":["Ba","Ir","Nb","O"],"chemical_system":"Ba-Ir-Nb-O","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapsho... | {"candidate_formula":"Ba4Nb(IrO4)3","material_id":"mp-3302457","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.22610000000000002,"formation_energy_eV_per_atom":-2.178122380250002,"unit_cell":{"_cell_length_a":10.161050235314153,"_cell_length_b":10.16105058669457... | 10.16105 | 10.161051 | 10.161051 | 33.296328 | 33.296324 | 33.296325 |
task_b__MP__test__basic__mp-3221797 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Ca-Ni-Zn\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3221797","formula":"Ca2ZnNi7B2","reduced_formula":"B2Ca2Ni7Zn","formula_key":"B:2|Ca:2|Ni:7|Zn:1","elements":["B","Ca","Ni","Zn"],"chemical_system":"B-Ca-Ni-Zn","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_s... | {"candidate_formula":"Ca2ZnNi7B2","material_id":"mp-3221797","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.34773609249999904,"unit_cell":{"_cell_length_a":5.06207519654659,"_cell_length_b":5.06207441648019,"_cell_length_c":6... | 5.062075 | 5.062074 | 6.761812 | 90 | 90 | 119.999999 |
task_b__MP__test__basic__mp-3249656 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Bi-Nb-Sn-Tb\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3249656","formula":"TbNb6Sn5Bi","reduced_formula":"BiNb6Sn5Tb","formula_key":"Bi:1|Nb:6|Sn:5|Tb:1","elements":["Bi","Nb","Sn","Tb"],"chemical_system":"Bi-Nb-Sn-Tb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09... | {"candidate_formula":"TbNb6Sn5Bi","material_id":"mp-3249656","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.350153662692308,"unit_cell":{"_cell_length_a":5.812826657850272,"_cell_length_b":5.812826996666226,"_cell_length_c":9... | 5.812827 | 5.812827 | 9.622813 | 90 | 90 | 119.999998 |
task_b__MP__test__basic__mp-3231069 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ag-Au-In-Y\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3231069","formula":"Y3In3AgAu2","reduced_formula":"AgAu2In3Y3","formula_key":"Ag:1|Au:2|In:3|Y:3","elements":["Ag","Au","In","Y"],"chemical_system":"Ag-Au-In-Y","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25... | {"candidate_formula":"Y3In3AgAu2","material_id":"mp-3231069","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7708343405555611,"unit_cell":{"_cell_length_a":7.717805468925628,"_cell_length_b":7.7178050372740685,"_cell_length_c"... | 7.717805 | 7.717805 | 3.995378 | 90 | 90 | 120.000006 |
task_b__MP__test__basic__mp-3263376 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: O-Pu-Sm\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 0.825 eV\nFormation energy... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3263376","formula":"SmPuO4","reduced_formula":"O4PuSm","formula_key":"O:4|Pu:1|Sm:1","elements":["O","Pu","Sm"],"chemical_system":"O-Pu-Sm","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-09-25","... | {"candidate_formula":"SmPuO4","material_id":"mp-3263376","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.8254,"formation_energy_eV_per_atom":-3.529429023124999,"unit_cell":{"_cell_length_a":6.5053485623154526,"_cell_length_b":6.505349079200998,"_cell_length_c":5... | 6.505349 | 6.505349 | 5.430132 | 67.180856 | 67.180849 | 110.655851 |
task_b__MP__test__basic__mp-3252756 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Co-Dy-H\nMaterial family: hydride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFormat... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3252756","formula":"DyCoH4","reduced_formula":"CoDyH4","formula_key":"Co:1|Dy:1|H:4","elements":["Co","Dy","H"],"chemical_system":"Co-Dy-H","material_family":"hydride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-09-25"... | {"candidate_formula":"DyCoH4","material_id":"mp-3252756","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.516159505833333,"unit_cell":{"_cell_length_a":6.004669821779946,"_cell_length_b":6.004669028269014,"_cell_length_c":4.690... | 6.00467 | 6.004669 | 4.690765 | 90 | 90 | 144.955061 |
task_b__MP__test__basic__mp-3207828 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Hf-Nb-Ni-Tc\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3207828","formula":"Hf16Nb3TcNi4","reduced_formula":"Hf16Nb3Ni4Tc","formula_key":"Hf:16|Nb:3|Ni:4|Tc:1","elements":["Hf","Nb","Ni","Tc"],"chemical_system":"Hf-Nb-Ni-Tc","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v20... | {"candidate_formula":"Hf16Nb3TcNi4","material_id":"mp-3207828","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.251640971250007,"unit_cell":{"_cell_length_a":8.68207412176486,"_cell_length_b":8.682073365669734,"_cell_length_c":... | 8.682074 | 8.682073 | 8.682074 | 60.305257 | 60.305259 | 60.305261 |
task_b__MP__test__basic__mp-3205131 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Re-Si-V\nMaterial family: mixed-boride/silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3205131","formula":"V9Re(SiB2)2","reduced_formula":"B4ReSi2V9","formula_key":"B:4|Re:1|Si:2|V:9","elements":["B","Re","Si","V"],"chemical_system":"B-Re-Si-V","material_family":"mixed-boride/silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25"... | {"candidate_formula":"V9Re(SiB2)2","material_id":"mp-3205131","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.755550362031248,"unit_cell":{"_cell_length_a":6.7147646354915285,"_cell_length_b":6.720306123302586,"_cell_length_c"... | 6.714765 | 6.720306 | 6.725098 | 129.166787 | 129.144393 | 74.675908 |
task_b__MP__test__basic__mp-3206675 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Sb-Sn-Zr\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3206675","formula":"Zr5SnBSb2","reduced_formula":"BSb2SnZr5","formula_key":"B:1|Sb:2|Sn:1|Zr:5","elements":["B","Sb","Sn","Zr"],"chemical_system":"B-Sb-Sn-Zr","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sou... | {"candidate_formula":"Zr5SnBSb2","material_id":"mp-3206675","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.856610377499998,"unit_cell":{"_cell_length_a":8.512738661043029,"_cell_length_b":8.51273875567704,"_cell_length_c":5.7... | 8.512739 | 8.512739 | 5.793203 | 90 | 90 | 119.97619 |
task_b__MP__test__basic__mp-3211380 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cd-Fe-Lu-Os\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3211380","formula":"Lu12Cd2FeOs2","reduced_formula":"Cd2FeLu12Os2","formula_key":"Cd:2|Fe:1|Lu:12|Os:2","elements":["Cd","Fe","Lu","Os"],"chemical_system":"Cd-Fe-Lu-Os","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v20... | {"candidate_formula":"Lu12Cd2FeOs2","material_id":"mp-3211380","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.29375151588235004,"unit_cell":{"_cell_length_a":8.183330871986136,"_cell_length_b":8.18333094869657,"_cell_length_c... | 8.183331 | 8.183331 | 8.183331 | 108.416878 | 108.416884 | 111.601122 |
task_b__MP__test__basic__mp-3222809 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: As-Rh-Si-Y\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFo... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3222809","formula":"YSi(AsRh2)3","reduced_formula":"As3Rh6SiY","formula_key":"As:3|Rh:6|Si:1|Y:1","elements":["As","Rh","Si","Y"],"chemical_system":"As-Rh-Si-Y","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot... | {"candidate_formula":"YSi(AsRh2)3","material_id":"mp-3222809","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.864949350227275,"unit_cell":{"_cell_length_a":7.148428347310587,"_cell_length_b":7.14842900654687,"_cell_length_c":3... | 7.148428 | 7.148429 | 3.783293 | 90 | 90 | 119.999992 |
task_b__MP__test__basic__mp-3212306 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Ni-Sc-Zn\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3212306","formula":"ScZn(Ni7B2)3","reduced_formula":"B6Ni21ScZn","formula_key":"B:6|Ni:21|Sc:1|Zn:1","elements":["B","Ni","Sc","Zn"],"chemical_system":"B-Ni-Sc-Zn","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapsho... | {"candidate_formula":"ScZn(Ni7B2)3","material_id":"mp-3212306","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.303932313275861,"unit_cell":{"_cell_length_a":7.36784328802733,"_cell_length_b":7.3678437275845585,"_cell_length_c"... | 7.367843 | 7.367844 | 7.367844 | 59.999997 | 59.999995 | 59.999994 |
task_b__MP__test__basic__mp-3208753 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ba-O-Pt-Y\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFormat... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3208753","formula":"Ba3YPt2O9","reduced_formula":"Ba3O9Pt2Y","formula_key":"Ba:3|O:9|Pt:2|Y:1","elements":["Ba","O","Pt","Y"],"chemical_system":"Ba-O-Pt-Y","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source"... | {"candidate_formula":"Ba3YPt2O9","material_id":"mp-3208753","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-2.226982891916668,"unit_cell":{"_cell_length_a":5.910291735767864,"_cell_length_b":5.910290905519749,"_cell_length_c":14... | 5.910292 | 5.910291 | 14.931183 | 90 | 90 | 120.00001 |
task_b__MP__test__basic__mp-3251837 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ac-Ge-Pt\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3251837","formula":"AcGe3Pt","reduced_formula":"AcGe3Pt","formula_key":"Ac:1|Ge:3|Pt:1","elements":["Ac","Ge","Pt"],"chemical_system":"Ac-Ge-Pt","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"AcGe3Pt","material_id":"mp-3251837","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7955797194999941,"unit_cell":{"_cell_length_a":5.94412424733089,"_cell_length_b":5.944124156694929,"_cell_length_c":5.94... | 5.944124 | 5.944124 | 5.944124 | 134.43408 | 134.434073 | 66.410798 |
task_b__MP__test__basic__mp-3334195 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cu-Ho-Ir\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3334195","formula":"Ho4Cu3Ir","reduced_formula":"Cu3Ho4Ir","formula_key":"Cu:3|Ho:4|Ir:1","elements":["Cu","Ho","Ir"],"chemical_system":"Cu-Ho-Ir","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"Ho4Cu3Ir","material_id":"mp-3334195","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.5054634774999971,"unit_cell":{"_cell_length_a":4.373870004350675,"_cell_length_b":5.413165224327532,"_cell_length_c":7.... | 4.37387 | 5.413165 | 7.042699 | 90.256393 | 90 | 90 |
task_b__MP__test__basic__mp-3247568 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ir-Rh-Ru-Tm\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3247568","formula":"Tm10IrRu2Rh","reduced_formula":"IrRhRu2Tm10","formula_key":"Ir:1|Rh:1|Ru:2|Tm:10","elements":["Ir","Rh","Ru","Tm"],"chemical_system":"Ir-Rh-Ru-Tm","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025... | {"candidate_formula":"Tm10IrRu2Rh","material_id":"mp-3247568","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.592663171428573,"unit_cell":{"_cell_length_a":6.286036622649694,"_cell_length_b":7.140395462233697,"_cell_length_c":... | 6.286037 | 7.140395 | 8.329333 | 96.721643 | 112.273821 | 89.934361 |
task_b__MP__test__basic__mp-3255366 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Pd-Pt-Zr\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3255366","formula":"Zr4Pd7Pt5","reduced_formula":"Pd7Pt5Zr4","formula_key":"Pd:7|Pt:5|Zr:4","elements":["Pd","Pt","Zr"],"chemical_system":"Pd-Pt-Zr","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_... | {"candidate_formula":"Zr4Pd7Pt5","material_id":"mp-3255366","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.9903995593749991,"unit_cell":{"_cell_length_a":5.6639114969995354,"_cell_length_b":5.664746762875085,"_cell_length_c":... | 5.663911 | 5.664747 | 9.299299 | 89.999999 | 89.855244 | 120.004874 |
task_b__MP__test__basic__mp-3335627 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cu-Se-Ta-Te\nMaterial family: mixed-selenide/telluride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band ... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3335627","formula":"TaCu3TeSe3","reduced_formula":"Cu3Se3TaTe","formula_key":"Cu:3|Se:3|Ta:1|Te:1","elements":["Cu","Se","Ta","Te"],"chemical_system":"Cu-Se-Ta-Te","material_family":"mixed-selenide/telluride","snapshot_before":"v2024-11-14","snapshot_after":"v20... | {"candidate_formula":"TaCu3TeSe3","material_id":"mp-3335627","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.741299999999999,"formation_energy_eV_per_atom":-0.529384518065104,"unit_cell":{"_cell_length_a":5.744363876579726,"_cell_length_b":5.744363876579726,"_ce... | 5.744364 | 5.744364 | 5.744364 | 91.012784 | 91.012784 | 91.012784 |
task_b__MP__test__basic__mp-3222990 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Cr-Re-Ta\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3222990","formula":"Ta4CrReB4","reduced_formula":"B4CrReTa4","formula_key":"B:4|Cr:1|Re:1|Ta:4","elements":["B","Cr","Re","Ta"],"chemical_system":"B-Cr-Re-Ta","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sou... | {"candidate_formula":"Ta4CrReB4","material_id":"mp-3222990","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7434502671833341,"unit_cell":{"_cell_length_a":5.968024412406118,"_cell_length_b":5.968024412406118,"_cell_length_c":3... | 5.968024 | 5.968024 | 3.264273 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3212511 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Co-Sb-Ta-Zn\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: semiconductor; band gap ≈ 1.07 eV\... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3212511","formula":"Ta2Zn(CoSb)3","reduced_formula":"Co3Sb3Ta2Zn","formula_key":"Co:3|Sb:3|Ta:2|Zn:1","elements":["Co","Sb","Ta","Zn"],"chemical_system":"Co-Sb-Ta-Zn","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025... | {"candidate_formula":"Ta2Zn(CoSb)3","material_id":"mp-3212511","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.069899999999998,"formation_energy_eV_per_atom":-0.273694061074075,"unit_cell":{"_cell_length_a":7.236464147674293,"_cell_length_b":7.23646381174874,"_c... | 7.236464 | 7.236464 | 7.204956 | 99.584885 | 99.584882 | 119.961527 |
task_b__MP__test__basic__mp-3205231 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Nb-Re-Si-Ti\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3205231","formula":"Ti5Nb(ReSi)6","reduced_formula":"NbRe6Si6Ti5","formula_key":"Nb:1|Re:6|Si:6|Ti:5","elements":["Nb","Re","Si","Ti"],"chemical_system":"Nb-Re-Si-Ti","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","sn... | {"candidate_formula":"Ti5Nb(ReSi)6","material_id":"mp-3205231","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7747404082407391,"unit_cell":{"_cell_length_a":7.518793457577613,"_cell_length_b":7.518883430614694,"_cell_length_c... | 7.518793 | 7.518883 | 7.518794 | 126.129584 | 128.835155 | 77.484726 |
task_b__MP__test__basic__mp-3249759 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ce-Fe-Ir-Yb\nMaterial family: intermetallic/alloy\nStability: near-stable; energy above hull ≈ 0.019 eV/atom\nElectronic character: metallic or near-metallic... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3249759","formula":"YbCeFeIr3","reduced_formula":"CeFeIr3Yb","formula_key":"Ce:1|Fe:1|Ir:3|Yb:1","elements":["Ce","Fe","Ir","Yb"],"chemical_system":"Ce-Fe-Ir-Yb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-2... | {"candidate_formula":"YbCeFeIr3","material_id":"mp-3249759","rationale_properties":{"energy_above_hull_eV_per_atom":0.018562547499982002,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7897771708333371,"unit_cell":{"_cell_length_a":5.474995228035824,"_cell_length_b":5.474995772195562,"... | 5.474995 | 5.474996 | 5.102551 | 57.554603 | 57.5546 | 60.000002 |
task_b__MP__test__basic__mp-3230423 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ac-Ag-Cu-In\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3230423","formula":"Ac3In3CuAg2","reduced_formula":"Ac3Ag2CuIn3","formula_key":"Ac:3|Ag:2|Cu:1|In:3","elements":["Ac","Ag","Cu","In"],"chemical_system":"Ac-Ag-Cu-In","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-... | {"candidate_formula":"Ac3In3CuAg2","material_id":"mp-3230423","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.45417964583333503,"unit_cell":{"_cell_length_a":8.023427493597362,"_cell_length_b":8.023426574214174,"_cell_length_c... | 8.023427 | 8.023427 | 4.400242 | 90 | 90 | 120.000012 |
task_b__MP__test__basic__mp-3252141 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ce-Ho-Os\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3252141","formula":"Ce(HoOs)2","reduced_formula":"CeHo2Os2","formula_key":"Ce:1|Ho:2|Os:2","elements":["Ce","Ho","Os"],"chemical_system":"Ce-Ho-Os","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_s... | {"candidate_formula":"Ce(HoOs)2","material_id":"mp-3252141","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.35860115999999403,"unit_cell":{"_cell_length_a":5.74546717914202,"_cell_length_b":5.743742487008508,"_cell_length_c":5... | 5.745467 | 5.743742 | 5.74511 | 136.178796 | 118.716466 | 78.324745 |
task_b__MP__test__basic__mp-3332897 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Ce-Ir-Rh\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3332897","formula":"Ce2B(IrRh)3","reduced_formula":"BCe2Ir3Rh3","formula_key":"B:1|Ce:2|Ir:3|Rh:3","elements":["B","Ce","Ir","Rh"],"chemical_system":"B-Ce-Ir-Rh","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_... | {"candidate_formula":"Ce2B(IrRh)3","material_id":"mp-3332897","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7799580780555541,"unit_cell":{"_cell_length_a":5.838923616773719,"_cell_length_b":5.838922854516616,"_cell_length_c"... | 5.838924 | 5.838923 | 5.842132 | 60.018159 | 60.018165 | 60.000005 |
task_b__MP__test__basic__mp-3244470 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Mg-O-Pm-Pt\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 2.791 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3244470","formula":"Pm2MgPtO6","reduced_formula":"MgO6Pm2Pt","formula_key":"Mg:1|O:6|Pm:2|Pt:1","elements":["Mg","O","Pm","Pt"],"chemical_system":"Mg-O-Pm-Pt","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"Pm2MgPtO6","material_id":"mp-3244470","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.7905,"formation_energy_eV_per_atom":-2.723610940249997,"unit_cell":{"_cell_length_a":5.414175990312789,"_cell_length_b":5.414174354628126,"_cell_length_c"... | 5.414176 | 5.414174 | 5.414176 | 62.750774 | 62.750773 | 62.750778 |
task_b__MP__test__basic__mp-3203390 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ca-N-W-Zn\nMaterial family: nitride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 2.099 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3203390","formula":"Ca2ZnWN4","reduced_formula":"Ca2N4WZn","formula_key":"Ca:2|N:4|W:1|Zn:1","elements":["Ca","N","W","Zn"],"chemical_system":"Ca-N-W-Zn","material_family":"nitride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source"... | {"candidate_formula":"Ca2ZnWN4","material_id":"mp-3203390","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.098599999999999,"formation_energy_eV_per_atom":-1.0188611487500001,"unit_cell":{"_cell_length_a":5.8150084113576295,"_cell_length_b":5.955912553308586,"_ce... | 5.815008 | 5.955913 | 6.539206 | 73.847255 | 90 | 90 |
task_b__MP__test__basic__mp-3231773 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cd-Cu-Pr-Rh\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3231773","formula":"Pr3Cd3CuRh2","reduced_formula":"Cd3CuPr3Rh2","formula_key":"Cd:3|Cu:1|Pr:3|Rh:2","elements":["Cd","Cu","Pr","Rh"],"chemical_system":"Cd-Cu-Pr-Rh","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-... | {"candidate_formula":"Pr3Cd3CuRh2","material_id":"mp-3231773","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.518457541666663,"unit_cell":{"_cell_length_a":7.688720843979745,"_cell_length_b":7.6887210679246225,"_cell_length_c"... | 7.688721 | 7.688721 | 3.927929 | 90 | 90 | 120.000003 |
task_b__MP__test__basic__mp-3309729 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Al-Ru-Ti\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3309729","formula":"Ti8Al15Ru7","reduced_formula":"Al15Ru7Ti8","formula_key":"Al:15|Ru:7|Ti:8","elements":["Al","Ru","Ti"],"chemical_system":"Al-Ru-Ti","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapsh... | {"candidate_formula":"Ti8Al15Ru7","material_id":"mp-3309729","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.6723046366111111,"unit_cell":{"_cell_length_a":8.606459896643711,"_cell_length_b":8.606459741851006,"_cell_length_c":... | 8.60646 | 8.60646 | 8.606459 | 120.124255 | 119.941461 | 89.943171 |
task_b__MP__test__basic__mp-3286531 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: In-O-P-Sr\nMaterial family: mixed-oxide/phosphide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: insulator; band gap ≈ 4.84 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3286531","formula":"SrIn2(P2O7)2","reduced_formula":"In2O14P4Sr","formula_key":"In:2|O:14|P:4|Sr:1","elements":["In","O","P","Sr"],"chemical_system":"In-O-P-Sr","material_family":"mixed-oxide/phosphide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-... | {"candidate_formula":"SrIn2(P2O7)2","material_id":"mp-3286531","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":4.8401,"formation_energy_eV_per_atom":-2.48754896925737,"unit_cell":{"_cell_length_a":4.933003741357215,"_cell_length_b":7.261724429289507,"_cell_length_... | 4.933004 | 7.261724 | 8.184722 | 89.779621 | 91.452092 | 106.71849 |
task_b__MP__test__basic__mp-3263218 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Mn-Si-Tc\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3263218","formula":"Mn2(SiTc)3","reduced_formula":"Mn2Si3Tc3","formula_key":"Mn:2|Si:3|Tc:3","elements":["Mn","Si","Tc"],"chemical_system":"Mn-Si-Tc","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v... | {"candidate_formula":"Mn2(SiTc)3","material_id":"mp-3263218","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.49581942299568704,"unit_cell":{"_cell_length_a":6.9864580061906265,"_cell_length_b":6.986458079307041,"_cell_length_c... | 6.986458 | 6.986458 | 4.811764 | 90 | 90 | 120 |
task_b__MP__test__basic__mp-3208831 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Li-O-Se-V\nMaterial family: mixed-oxide/selenide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ ... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3208831","formula":"LiV3(SeO6)2","reduced_formula":"LiO12Se2V3","formula_key":"Li:1|O:12|Se:2|V:3","elements":["Li","O","Se","V"],"chemical_system":"Li-O-Se-V","material_family":"mixed-oxide/selenide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25... | {"candidate_formula":"LiV3(SeO6)2","material_id":"mp-3208831","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.2101,"formation_energy_eV_per_atom":-1.909242904988425,"unit_cell":{"_cell_length_a":6.212260884679756,"_cell_length_b":7.063945320956823,"_cell_length_... | 6.212261 | 7.063945 | 10.516011 | 91.234189 | 93.297504 | 105.380427 |
task_b__MP__test__basic__mp-3302527 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Bi-O-Yb\nMaterial family: oxide\nStability: metastable; energy above hull ≈ 0.572 eV/atom\nElectronic character: small-gap semiconductor; band gap ≈ 0.421 eV... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3302527","formula":"Yb5(BiO4)3","reduced_formula":"Bi3O12Yb5","formula_key":"Bi:3|O:12|Yb:5","elements":["Bi","O","Yb"],"chemical_system":"Bi-O-Yb","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v2025-... | {"candidate_formula":"Yb5(BiO4)3","material_id":"mp-3302527","rationale_properties":{"energy_above_hull_eV_per_atom":0.571765163999998,"stable_under_threshold":false,"band_gap_eV":0.42100000000000004,"formation_energy_eV_per_atom":-2.4559820632500022,"unit_cell":{"_cell_length_a":5.593240318783852,"_cell_length_b":5.88... | 5.59324 | 5.889682 | 8.090822 | 90.405651 | 89.253599 | 90.123729 |
task_b__MP__test__basic__mp-3195097 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ir-Ru-Tm-Y\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3195097","formula":"Y16Tm4Ir11Ru","reduced_formula":"Ir11RuTm4Y16","formula_key":"Ir:11|Ru:1|Tm:4|Y:16","elements":["Ir","Ru","Tm","Y"],"chemical_system":"Ir-Ru-Tm-Y","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025... | {"candidate_formula":"Y16Tm4Ir11Ru","material_id":"mp-3195097","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.8580280804687561,"unit_cell":{"_cell_length_a":10.82143319782074,"_cell_length_b":10.82143319782074,"_cell_length_c... | 10.821433 | 10.821433 | 6.383138 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3253716 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: B-Nd-Ru-Th\nMaterial family: boride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3253716","formula":"NdTh(BRu)4","reduced_formula":"B4NdRu4Th","formula_key":"B:4|Nd:1|Ru:4|Th:1","elements":["B","Nd","Ru","Th"],"chemical_system":"B-Nd-Ru-Th","material_family":"boride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_so... | {"candidate_formula":"NdTh(BRu)4","material_id":"mp-3253716","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.623505235749999,"unit_cell":{"_cell_length_a":6.768094856767519,"_cell_length_b":5.991771681803172,"_cell_length_c":5... | 6.768095 | 5.991772 | 5.582175 | 71.476378 | 57.080739 | 51.446344 |
task_b__MP__test__basic__mp-3248599 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cu-Lu-Si-Th\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3248599","formula":"LuTh(CuSi)2","reduced_formula":"Cu2LuSi2Th","formula_key":"Cu:2|Lu:1|Si:2|Th:1","elements":["Cu","Lu","Si","Th"],"chemical_system":"Cu-Lu-Si-Th","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snap... | {"candidate_formula":"LuTh(CuSi)2","material_id":"mp-3248599","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.6984560561111071,"unit_cell":{"_cell_length_a":4.093415933142627,"_cell_length_b":4.093415059682089,"_cell_length_c"... | 4.093416 | 4.093415 | 7.733183 | 90 | 90 | 119.999991 |
task_b__MP__test__basic__mp-3223642 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Dy-Eu-K-Te\nMaterial family: telluride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nF... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3223642","formula":"K2EuDyTe8","reduced_formula":"DyEuK2Te8","formula_key":"Dy:1|Eu:1|K:2|Te:8","elements":["Dy","Eu","K","Te"],"chemical_system":"Dy-Eu-K-Te","material_family":"telluride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_... | {"candidate_formula":"K2EuDyTe8","material_id":"mp-3223642","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.070055357291664,"unit_cell":{"_cell_length_a":6.855975177013278,"_cell_length_b":6.855975177013278,"_cell_length_c":9.... | 6.855975 | 6.855975 | 9.012431 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3202151 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Cu-H-Os-Y\nMaterial family: hydride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 2.355 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3202151","formula":"YCuH6Os","reduced_formula":"CuH6OsY","formula_key":"Cu:1|H:6|Os:1|Y:1","elements":["Cu","H","Os","Y"],"chemical_system":"Cu-H-Os-Y","material_family":"hydride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"... | {"candidate_formula":"YCuH6Os","material_id":"mp-3202151","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":2.3546,"formation_energy_eV_per_atom":-0.357217782499999,"unit_cell":{"_cell_length_a":4.815697016368003,"_cell_length_b":4.81569760152749,"_cell_length_c":4.... | 4.815697 | 4.815698 | 4.815698 | 60.000003 | 59.999999 | 60.000015 |
task_b__MP__test__basic__mp-3212684 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ge-Ir-Mg-Zr\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3212684","formula":"Mg2Zr2Ge6Ir7","reduced_formula":"Ge6Ir7Mg2Zr2","formula_key":"Ge:6|Ir:7|Mg:2|Zr:2","elements":["Ge","Ir","Mg","Zr"],"chemical_system":"Ge-Ir-Mg-Zr","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v202... | {"candidate_formula":"Mg2Zr2Ge6Ir7","material_id":"mp-3212684","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.7195647941176461,"unit_cell":{"_cell_length_a":6.996958017342787,"_cell_length_b":7.109509225533514,"_cell_length_c... | 6.996958 | 7.109509 | 6.996957 | 109.458406 | 108.846756 | 109.458396 |
task_b__MP__test__basic__mp-3282414 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: O-Se-U-Yb\nMaterial family: mixed-oxide/selenide\nStability: near-stable; energy above hull ≈ 0.088 eV/atom\nElectronic character: small-gap semiconductor; b... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3282414","formula":"Yb2U2Se3O4","reduced_formula":"O4Se3U2Yb2","formula_key":"O:4|Se:3|U:2|Yb:2","elements":["O","Se","U","Yb"],"chemical_system":"O-Se-U-Yb","material_family":"mixed-oxide/selenide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25",... | {"candidate_formula":"Yb2U2Se3O4","material_id":"mp-3282414","rationale_properties":{"energy_above_hull_eV_per_atom":0.088228755598084,"stable_under_threshold":true,"band_gap_eV":0.0936,"formation_energy_eV_per_atom":-2.954488120198867,"unit_cell":{"_cell_length_a":3.961143234675086,"_cell_length_b":6.8753097229164215,... | 3.961143 | 6.87531 | 14.345913 | 90 | 90 | 90 |
task_b__MP__test__basic__mp-3259635 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ca-Cd-Mn-O\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: wide-gap semiconductor; band gap ≈ 1.861 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3259635","formula":"CaMn3CdO8","reduced_formula":"CaCdMn3O8","formula_key":"Ca:1|Cd:1|Mn:3|O:8","elements":["Ca","Cd","Mn","O"],"chemical_system":"Ca-Cd-Mn-O","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"CaMn3CdO8","material_id":"mp-3259635","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":1.8608,"formation_energy_eV_per_atom":-2.210902734111405,"unit_cell":{"_cell_length_a":4.935070559652789,"_cell_length_b":5.814735555631342,"_cell_length_c"... | 4.935071 | 5.814736 | 6.198534 | 117.972073 | 106.943314 | 90.000003 |
task_b__MP__test__basic__mp-3207466 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Co-Lu-Te\nMaterial family: telluride\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nFor... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3207466","formula":"Lu5CoTe4","reduced_formula":"CoLu5Te4","formula_key":"Co:1|Lu:5|Te:4","elements":["Co","Lu","Te"],"chemical_system":"Co-Lu-Te","material_family":"telluride","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v20... | {"candidate_formula":"Lu5CoTe4","material_id":"mp-3207466","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.16661273433333,"unit_cell":{"_cell_length_a":7.465356338753723,"_cell_length_b":7.46535639966464,"_cell_length_c":10.61... | 7.465356 | 7.465356 | 10.618306 | 60.836537 | 60.836536 | 31.584894 |
task_b__MP__test__basic__mp-3279462 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ba-Li-O-Ta\nMaterial family: oxide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: insulator; band gap ≈ 3.814 eV\nFormation energy:... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3279462","formula":"Ba3LiTaO6","reduced_formula":"Ba3LiO6Ta","formula_key":"Ba:3|Li:1|O:6|Ta:1","elements":["Ba","Li","O","Ta"],"chemical_system":"Ba-Li-O-Ta","material_family":"oxide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_sour... | {"candidate_formula":"Ba3LiTaO6","material_id":"mp-3279462","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":3.8141,"formation_energy_eV_per_atom":-2.960395049227277,"unit_cell":{"_cell_length_a":7.120812741707149,"_cell_length_b":7.120811961618048,"_cell_length_c"... | 7.120813 | 7.120812 | 7.120813 | 93.54541 | 93.545418 | 93.545402 |
task_b__MP__test__basic__mp-3230440 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Pd-Rh-Sn-Yb\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3230440","formula":"Yb3Sn3Pd2Rh","reduced_formula":"Pd2RhSn3Yb3","formula_key":"Pd:2|Rh:1|Sn:3|Yb:3","elements":["Pd","Rh","Sn","Yb"],"chemical_system":"Pd-Rh-Sn-Yb","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-... | {"candidate_formula":"Yb3Sn3Pd2Rh","material_id":"mp-3230440","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.9789219038888931,"unit_cell":{"_cell_length_a":7.414247696636577,"_cell_length_b":7.414246609225262,"_cell_length_c"... | 7.414248 | 7.414247 | 4.009885 | 90 | 90 | 119.999996 |
task_b__MP__test__basic__mp-3341972 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: La-Pt-Si\nMaterial family: silicide\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band gap ≈ 0 eV\nForm... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3341972","formula":"La2SiPt8","reduced_formula":"La2Pt8Si","formula_key":"La:2|Pt:8|Si:1","elements":["La","Pt","Si"],"chemical_system":"La-Pt-Si","material_family":"silicide","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-25","snapshot_source":"v202... | {"candidate_formula":"La2SiPt8","material_id":"mp-3341972","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-1.048833688636359,"unit_cell":{"_cell_length_a":4.276547931997531,"_cell_length_b":9.263474379535252,"_cell_length_c":9.2... | 4.276548 | 9.263474 | 9.263475 | 145.737075 | 90 | 90 |
task_b__MP__test__basic__mp-3201579 | [
{
"content": "Use the provided material-discovery constraints.\n\nPropose one candidate material satisfying the following constraints.\n\nChemical system: Ga-Ni-Pt-Zr\nMaterial family: intermetallic/alloy\nStability: stable; energy above hull ≈ 0 eV/atom\nElectronic character: metallic or near-metallic; band ga... | goal_conditioned_material_proposal | MP | test | {"source":"Materials Project snapshots","material_id":"mp-3201579","formula":"ZrGaNi3Pt","reduced_formula":"GaNi3PtZr","formula_key":"Ga:1|Ni:3|Pt:1|Zr:1","elements":["Ga","Ni","Pt","Zr"],"chemical_system":"Ga-Ni-Pt-Zr","material_family":"intermetallic/alloy","snapshot_before":"v2024-11-14","snapshot_after":"v2025-09-2... | {"candidate_formula":"ZrGaNi3Pt","material_id":"mp-3201579","rationale_properties":{"energy_above_hull_eV_per_atom":0.0,"stable_under_threshold":true,"band_gap_eV":0.0,"formation_energy_eV_per_atom":-0.6428203675,"unit_cell":{"_cell_length_a":4.7958033431825,"_cell_length_b":4.795803213378382,"_cell_length_c":4.7958040... | 4.795803 | 4.795803 | 4.795804 | 60.780847 | 60.780863 | 60.780854 |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 136