prompt listlengths 1 1 | answer stringlengths 124 136 | info dict | task stringclasses 1
value |
|---|---|---|---|
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94650000\n_cell_length_b 2.94650000\n_cell_length_c 4.60000000\n_cell_angle_alpha... | {"composition": "TiH", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.0900506973} | {
"composition": "TiH",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LiTm2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03532400\n_cell_length_b 5.03532600\n_cell_length_c 5.03533000\n_cell_angle_a... | {"composition": "LiTm2Au", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4245891571} | {
"composition": "LiTm2Au",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Al2RuPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28314200\n_cell_length_b 4.28314200\n_cell_length_c 4.28314000\n_cell_angle_a... | {"composition": "Al2RuPt", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.9124727249} | {
"composition": "Al2RuPt",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_VGaFeCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05735400\n_cell_length_b 4.05736000\n_cell_length_c 4.05736000\n_cell_angle_a... | {"composition": "VGaFeCo", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2588367462} | {
"composition": "VGaFeCo",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Li2AgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66378700\n_cell_length_b 4.66378000\n_cell_length_c 4.66378000\n_cell_angle_a... | {"composition": "Li2AgSn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.350137949} | {
"composition": "Li2AgSn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Ba2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68654000\n_cell_length_b 8.84096000\n_cell_length_c 10.75003000\n_cell_angle_al... | {"composition": "Ba2Sn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0155, "formation_energy": -0.2120404243} | {
"composition": "Ba2Sn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TmSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27097000\n_cell_length_b 6.92227000\n_cell_length_c 7.42988000\n_cell_angle_al... | {"composition": "TmSiPt", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.3507204056} | {
"composition": "TmSiPt",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Li2TlIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84934700\n_cell_length_b 4.84934200\n_cell_length_c 4.84934000\n_cell_angle_a... | {"composition": "Li2TlIn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1404743195} | {
"composition": "Li2TlIn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Be3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83198000\n_cell_length_b 4.83198200\n_cell_length_c 3.74555000\n_cell_angle_alp... | {"composition": "Be3Rh", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1191902161} | {
"composition": "Be3Rh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LiBiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.98019000\n_cell_length_b 9.98018900\n_cell_length_c 9.98019000\n_cell_angle_al... | {"composition": "LiBiO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 2.509, "formation_energy": -1.7973854542} | {
"composition": "LiBiO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_UTc2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.70666200\n_cell_length_b 4.70666800\n_cell_length_c 4.70666000\n_cell_angle_al... | {"composition": "UTc2Sn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.308608532} | {
"composition": "UTc2Sn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_KP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10428000\n_cell_length_b 6.61685000\n_cell_length_c 11.43207000\n_cell_angle_alpha... | {"composition": "KP", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 1.4822, "formation_energy": -0.8765704632} | {
"composition": "KP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CeHoMg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39775400\n_cell_length_b 5.39775800\n_cell_length_c 5.39775000\n_cell_angle_a... | {"composition": "CeHoMg2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.1334309578} | {
"composition": "CeHoMg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_ScFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05420000\n_cell_length_b 6.53507000\n_cell_length_c 6.66402000\n_cell_angle_al... | {"composition": "ScFeSi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.7656650543} | {
"composition": "ScFeSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SrSnHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.00596000\n_cell_length_b 5.00596100\n_cell_length_c 8.30871000\n_cell_angle_al... | {"composition": "SrSnHg", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.0106332302} | {
"composition": "SrSnHg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TmCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47374000\n_cell_length_b 6.47373400\n_cell_length_c 4.85821000\n_cell_angle_alp... | {"composition": "TmCd3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.2693016529} | {
"composition": "TmCd3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LiTiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.90058000\n_cell_length_b 2.90057500\n_cell_length_c 10.25178000\n_cell_angle_a... | {"composition": "LiTiO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -2.6054182053} | {
"composition": "LiTiO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LiMg2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48032800\n_cell_length_b 4.48032400\n_cell_length_c 4.48033000\n_cell_angle_a... | {"composition": "LiMg2Ni", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.207221508} | {
"composition": "LiMg2Ni",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_YLuMg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33364200\n_cell_length_b 5.33364100\n_cell_length_c 5.33365000\n_cell_angle_al... | {"composition": "YLuMg2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2106876373} | {
"composition": "YLuMg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32194000\n_cell_length_b 4.32194000\n_cell_length_c 12.08256000\n_cell_angle_alp... | {"composition": "SnSe", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 1.6171, "formation_energy": -0.6929073334} | {
"composition": "SnSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Hf2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44206500\n_cell_length_b 6.44206700\n_cell_length_c 6.44207000\n_cell_angle_alp... | {"composition": "Hf2Ag", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.069396019} | {
"composition": "Hf2Ag",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76072000\n_cell_length_b 2.76071700\n_cell_length_c 4.42134000\n_cell_angle_alpha ... | {"composition": "Tc", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.7184081078} | {
"composition": "Tc",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgURu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61501600\n_cell_length_b 4.61501300\n_cell_length_c 4.61501000\n_cell_angle_al... | {"composition": "MgURu2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4340715408} | {
"composition": "MgURu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_GaClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13711000\n_cell_length_b 5.76936000\n_cell_length_c 8.38215000\n_cell_angle_alp... | {"composition": "GaClO", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 2.6767, "formation_energy": -1.4290425777} | {
"composition": "GaClO",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_NbInSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46462000\n_cell_length_b 3.46462100\n_cell_length_c 9.39144000\n_cell_angle_a... | {"composition": "NbInSe2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.3505277634} | {
"composition": "NbInSe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08146000\n_cell_length_b 5.08146600\n_cell_length_c 9.06671000\n_cell_angle_alp... | {"composition": "MgHg3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.9687066674} | {
"composition": "MgHg3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SrMgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02491000\n_cell_length_b 8.31702000\n_cell_length_c 9.06608000\n_cell_angle_al... | {"composition": "SrMgPb", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.1046, "formation_energy": -0.2019178867} | {
"composition": "SrMgPb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Ru3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47336000\n_cell_length_b 5.47336100\n_cell_length_c 4.32224000\n_cell_angle_alp... | {"composition": "Ru3Rh", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.1219911575} | {
"composition": "Ru3Rh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_HfMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67533000\n_cell_length_b 6.49774000\n_cell_length_c 7.57687000\n_cell_angle_al... | {"composition": "HfMnSi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.2852854729} | {
"composition": "HfMnSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_NaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44022800\n_cell_length_b 5.44022900\n_cell_length_c 5.44023000\n_cell_angle_alph... | {"composition": "NaN3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 4.2042, "formation_energy": -1.4844388962} | {
"composition": "NaN3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Er2CdIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26619700\n_cell_length_b 5.26619600\n_cell_length_c 5.26620000\n_cell_angle_a... | {"composition": "Er2CdIn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.3216955662} | {
"composition": "Er2CdIn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_ErAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89399000\n_cell_length_b 3.91365000\n_cell_length_c 17.44717000\n_cell_angle_a... | {"composition": "ErAsSe", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.5007, "formation_energy": -0.8542399406} | {
"composition": "ErAsSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SmPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49232100\n_cell_length_b 5.49232100\n_cell_length_c 5.49232000\n_cell_angle_alp... | {"composition": "SmPt2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.2100257874} | {
"composition": "SmPt2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Na3As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09823000\n_cell_length_b 5.09822200\n_cell_length_c 9.07618000\n_cell_angle_alp... | {"composition": "Na3As", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0922, "formation_energy": -0.3678779602} | {
"composition": "Na3As",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TiInNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33197100\n_cell_length_b 4.33196800\n_cell_length_c 4.33197000\n_cell_angle_a... | {"composition": "TiInNi2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.327486515} | {
"composition": "TiInNi2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_HoCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53243000\n_cell_length_b 3.53243800\n_cell_length_c 11.50141000\n_cell_angle_a... | {"composition": "HoCuO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 2.5433, "formation_energy": -2.6562066078} | {
"composition": "HoCuO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_ZrGeRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.77004600\n_cell_length_b 7.77004700\n_cell_length_c 7.77004000\n_cell_angle_al... | {"composition": "ZrGeRu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.5294027328} | {
"composition": "ZrGeRu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_ScSbRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52250000\n_cell_length_b 4.52249400\n_cell_length_c 4.52250000\n_cell_angle_a... | {"composition": "ScSbRu2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6211562157} | {
"composition": "ScSbRu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_WSeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.25472000\n_cell_length_b 3.25472000\n_cell_length_c 23.02290000\n_cell_angle_alp... | {"composition": "WSeS", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.8086, "formation_energy": -0.7663083076} | {
"composition": "WSeS",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Y2ZnRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93530400\n_cell_length_b 4.93530400\n_cell_length_c 4.93530000\n_cell_angle_al... | {"composition": "Y2ZnRu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1621880531} | {
"composition": "Y2ZnRu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_DyRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43022000\n_cell_length_b 3.43022000\n_cell_length_c 3.43022000\n_cell_angle_alph... | {"composition": "DyRh", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2524738312} | {
"composition": "DyRh",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CaYb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.83157000\n_cell_length_b 6.83156500\n_cell_length_c 3.79226000\n_cell_angle_alp... | {"composition": "CaYb3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 1.6392657757} | {
"composition": "CaYb3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_PuTcB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39697000\n_cell_length_b 5.80516000\n_cell_length_c 6.40178000\n_cell_angle_al... | {"composition": "PuTcB2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.6519989967} | {
"composition": "PuTcB2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_NbCl2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.32490800\n_cell_length_b 7.32490700\n_cell_length_c 6.76833000\n_cell_angle_al... | {"composition": "NbCl2O", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.9322, "formation_energy": -2.0456609726} | {
"composition": "NbCl2O",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SnIBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44033000\n_cell_length_b 8.91686000\n_cell_length_c 11.59904000\n_cell_angle_al... | {"composition": "SnIBr", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 2.3803, "formation_energy": -0.8326630592} | {
"composition": "SnIBr",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_NbInRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52011200\n_cell_length_b 4.52011600\n_cell_length_c 4.52011000\n_cell_angle_a... | {"composition": "NbInRu2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.0006189346} | {
"composition": "NbInRu2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LaCoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87000700\n_cell_length_b 3.87000800\n_cell_length_c 7.43831000\n_cell_angle_al... | {"composition": "LaCoC2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.015, "formation_energy": -0.4982104301} | {
"composition": "LaCoC2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LuNiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84588000\n_cell_length_b 3.84588000\n_cell_length_c 15.02009000\n_cell_angle_al... | {"composition": "LuNiP", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6033301353} | {
"composition": "LuNiP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_PrPOsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07528000\n_cell_length_b 4.07528000\n_cell_length_c 8.35243000\n_cell_angle_al... | {"composition": "PrPOsO", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.8964424133} | {
"composition": "PrPOsO",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LaYbAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.30343700\n_cell_length_b 5.30343900\n_cell_length_c 5.30344000\n_cell_angle_a... | {"composition": "LaYbAg2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.114877224} | {
"composition": "LaYbAg2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Ho3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82451000\n_cell_length_b 4.82451000\n_cell_length_c 4.82451000\n_cell_angle_alp... | {"composition": "Ho3In", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2863292694} | {
"composition": "Ho3In",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_PrSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73941000\n_cell_length_b 7.60184000\n_cell_length_c 8.06904000\n_cell_angle_al... | {"composition": "PrSnPd", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.0530538559} | {
"composition": "PrSnPd",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_H2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45057000\n_cell_length_b 4.45056700\n_cell_length_c 7.27886000\n_cell_angle_alpha... | {"composition": "H2O", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 5.5306, "formation_energy": -2.3170118332} | {
"composition": "H2O",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SmGeRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31918000\n_cell_length_b 4.31918000\n_cell_length_c 6.78048000\n_cell_angle_al... | {"composition": "SmGeRu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.706802845} | {
"composition": "SmGeRu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgTaOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45245700\n_cell_length_b 4.45246000\n_cell_length_c 4.45246000\n_cell_angle_a... | {"composition": "MgTaOs2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.424949646} | {
"composition": "MgTaOs2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_EuIn2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05867000\n_cell_length_b 6.05867400\n_cell_length_c 7.68698000\n_cell_angle_a... | {"composition": "EuIn2Au", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.9814150333} | {
"composition": "EuIn2Au",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TiRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86166000\n_cell_length_b 3.86166000\n_cell_length_c 3.86166000\n_cell_angle_alp... | {"composition": "TiRh3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.784840107} | {
"composition": "TiRh3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_H2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15596400\n_cell_length_b 3.15596000\n_cell_length_c 3.15596000\n_cell_angle_alpha ... | {"composition": "H2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 9.0012, "formation_energy": -1.7381469011} | {
"composition": "H2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_DyYIn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33556000\n_cell_length_b 5.33556200\n_cell_length_c 5.33556000\n_cell_angle_al... | {"composition": "DyYIn2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.7555162907} | {
"composition": "DyYIn2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_DyNiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06134000\n_cell_length_b 4.06133700\n_cell_length_c 3.87724000\n_cell_angle_al... | {"composition": "DyNiAs", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6129126549} | {
"composition": "DyNiAs",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Sm2AlZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19852800\n_cell_length_b 5.19852700\n_cell_length_c 5.19853000\n_cell_angle_a... | {"composition": "Sm2AlZn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1912837029} | {
"composition": "Sm2AlZn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09233000\n_cell_length_b 4.64398000\n_cell_length_c 4.73495000\n_cell_angle_alph... | {"composition": "MgF2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 6.8692, "formation_energy": -2.9443397522} | {
"composition": "MgF2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_YCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96219000\n_cell_length_b 6.26498000\n_cell_length_c 13.48885000\n_cell_angle_al... | {"composition": "YCuS2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 1.6123, "formation_energy": -1.7021303177} | {
"composition": "YCuS2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.10135800\n_cell_length_b 4.10136300\n_cell_length_c 4.10136000\n_cell_angle_alpha... | {"composition": "CeP", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.0595517159} | {
"composition": "CeP",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_GaAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59269000\n_cell_length_b 6.38795000\n_cell_length_c 6.45392000\n_cell_angle_alph... | {"composition": "GaAu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.0274970531} | {
"composition": "GaAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Li3Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56500300\n_cell_length_b 4.56500200\n_cell_length_c 4.56501000\n_cell_angle_alp... | {"composition": "Li3Ag", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2821316719} | {
"composition": "Li3Ag",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CaCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12146000\n_cell_length_b 4.12133300\n_cell_length_c 4.08101000\n_cell_angle_al... | {"composition": "CaCuSi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.3768770695} | {
"composition": "CaCuSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Sr2ZnGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51309600\n_cell_length_b 5.51309300\n_cell_length_c 5.51310000\n_cell_angle_a... | {"composition": "Sr2ZnGa", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.5938148499} | {
"composition": "Sr2ZnGa",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_RbMnSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62356800\n_cell_length_b 7.62357000\n_cell_length_c 7.62357000\n_cell_angle_a... | {"composition": "RbMnSe2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.6595156193} | {
"composition": "RbMnSe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_KBiSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.77709400\n_cell_length_b 7.77709600\n_cell_length_c 7.77710000\n_cell_angle_al... | {"composition": "KBiSe2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 1.0923, "formation_energy": -1.2962141037} | {
"composition": "KBiSe2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgTi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61428100\n_cell_length_b 5.61428600\n_cell_length_c 7.43590000\n_cell_angle_alp... | {"composition": "MgTi2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.0741634369} | {
"composition": "MgTi2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TiGaFeCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11124100\n_cell_length_b 4.11124500\n_cell_length_c 4.11124000\n_cell_angle_... | {"composition": "TiGaFeCo", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4018335342} | {
"composition": "TiGaFeCo",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84901000\n_cell_length_b 5.84900500\n_cell_length_c 4.55242000\n_cell_angle_alpha ... | {"composition": "P", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.1151, "formation_energy": -0.5215492249} | {
"composition": "P",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MnCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.20470500\n_cell_length_b 5.25782100\n_cell_length_c 6.08401000\n_cell_angle_al... | {"composition": "MnCuO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.1654, "formation_energy": -1.7284989357} | {
"composition": "MnCuO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LuAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20440000\n_cell_length_b 4.20440000\n_cell_length_c 4.20440000\n_cell_angle_alp... | {"composition": "LuAl3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.0867700577} | {
"composition": "LuAl3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TaCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18809000\n_cell_length_b 5.18808900\n_cell_length_c 4.17825000\n_cell_angle_alp... | {"composition": "TaCo3", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6806845665} | {
"composition": "TaCo3",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CeInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73970000\n_cell_length_b 7.73970300\n_cell_length_c 4.30984000\n_cell_angle_al... | {"composition": "CeInAu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6599066257} | {
"composition": "CeInAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_NaCO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29732000\n_cell_length_b 3.55141200\n_cell_length_c 10.60019000\n_cell_angle_al... | {"composition": "NaCO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 3.4264, "formation_energy": -2.7147464752} | {
"composition": "NaCO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_GdAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68664000\n_cell_length_b 3.68664000\n_cell_length_c 3.68664000\n_cell_angle_alph... | {"composition": "GdAg", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -2.3331503868} | {
"composition": "GdAg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22596100\n_cell_length_b 4.22596700\n_cell_length_c 4.22597000\n_cell_angle_alph... | {"composition": "CeAs", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.8413925171} | {
"composition": "CeAs",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_KTl2Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78640100\n_cell_length_b 5.78640300\n_cell_length_c 5.78641000\n_cell_angle_al... | {"composition": "KTl2Bi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2273302078} | {
"composition": "KTl2Bi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_PdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84496000\n_cell_length_b 6.84496000\n_cell_length_c 7.03219000\n_cell_angle_alph... | {"composition": "PdSe", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4768323898} | {
"composition": "PdSe",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TiGaFeCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11124100\n_cell_length_b 4.11124500\n_cell_length_c 4.11124000\n_cell_angle_... | {"composition": "TiGaFeCo", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4018335342} | {
"composition": "TiGaFeCo",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_PrMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98454000\n_cell_length_b 3.98454000\n_cell_length_c 7.64727000\n_cell_angle_al... | {"composition": "PrMnSi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6792750359} | {
"composition": "PrMnSi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_VOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72985000\n_cell_length_b 4.72984000\n_cell_length_c 6.22891000\n_cell_angle_alpha... | {"composition": "VOF", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 1.6658, "formation_energy": -2.5659337044} | {
"composition": "VOF",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_LiMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27943900\n_cell_length_b 5.27944000\n_cell_length_c 5.27944000\n_cell_angle_alph... | {"composition": "LiMg", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1358351707} | {
"composition": "LiMg",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SmYIr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91233000\n_cell_length_b 4.91233300\n_cell_length_c 4.91233000\n_cell_angle_al... | {"composition": "SmYIr2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.3231697083} | {
"composition": "SmYIr2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_ThAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12765000\n_cell_length_b 4.12765000\n_cell_length_c 8.54400000\n_cell_angle_alp... | {"composition": "ThAs2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.6317534447} | {
"composition": "ThAs2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_DyCuSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54228000\n_cell_length_b 4.54228000\n_cell_length_c 7.28499000\n_cell_angle_al... | {"composition": "DyCuSn", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.5065863132} | {
"composition": "DyCuSn",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Ac3La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75921700\n_cell_length_b 6.75921500\n_cell_length_c 6.75921000\n_cell_angle_alp... | {"composition": "Ac3La", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 1.2358112335} | {
"composition": "Ac3La",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Hf2Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.84691900\n_cell_length_b 7.84691900\n_cell_length_c 10.12846000\n_cell_angle_al... | {"composition": "Hf2Te", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -1.2856721878} | {
"composition": "Hf2Te",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_GdNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54158000\n_cell_length_b 5.54159000\n_cell_length_c 4.23884000\n_cell_angle_alph... | {"composition": "GdNi", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -2.1334371567} | {
"composition": "GdNi",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_SrHCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12792000\n_cell_length_b 4.12792000\n_cell_length_c 7.03732000\n_cell_angle_alp... | {"composition": "SrHCl", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 4.0417, "formation_energy": -1.3930597305} | {
"composition": "SrHCl",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_CdI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33490000\n_cell_length_b 4.33489700\n_cell_length_c 15.00053000\n_cell_angle_alp... | {"composition": "CdI2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 2.4364, "formation_energy": 0.0354180336} | {
"composition": "CdI2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_AgPbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75841900\n_cell_length_b 6.75842500\n_cell_length_c 6.50056000\n_cell_angle_al... | {"composition": "AgPbO2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.1343, "formation_energy": -1.2672328949} | {
"composition": "AgPbO2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_YbMgAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43108000\n_cell_length_b 7.29540000\n_cell_length_c 8.70539000\n_cell_angle_al... | {"composition": "YbMgAu", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.4399632215} | {
"composition": "YbMgAu",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_TbCoC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55360000\n_cell_length_b 3.57804000\n_cell_length_c 3.60544000\n_cell_angle_alp... | {"composition": "TbCoC", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.2542982101} | {
"composition": "TbCoC",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Zr2CuTc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65462100\n_cell_length_b 4.65461800\n_cell_length_c 4.65462000\n_cell_angle_a... | {"composition": "Zr2CuTc", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": -0.1391172409} | {
"composition": "Zr2CuTc",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_MgCN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10693100\n_cell_length_b 5.10692900\n_cell_length_c 5.10692000\n_cell_angle_alp... | {"composition": "MgCN2", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 3.8116, "formation_energy": -1.8073630333} | {
"composition": "MgCN2",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
[
{
"content": "You are given a crystal structure in CIF format that has been expanded to P1.\nPredict the band gap in eV.\n\nCIF:\n# generated using pymatgen\ndata_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.11232300\n_cell_length_b 8.33113500\n_cell_length_c 12.01814000\n_cell_angle_alpha... | {"composition": "Rb", "spacegroup_symbol": null, "spacegroup_number": null, "band_gap": 0.0, "formation_energy": 0.2467529774} | {
"composition": "Rb",
"spacegroup_number": null,
"spacegroup_symbol": null
} | band-gap-prediction |
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