munrojm
commented
4 months ago Unfortunately we have had to deprecate all Yb compounds as of the latest data release: https://docs.materialsproject.org/changes/database-versions
We are currently re-running the calculations and will be updating them soon.
I have been downloading a large amount of GGA/GGA+U entries for binary systems, and something I have noticed is that all systems containing 'Yb' as one of the two elements are missing the element in the entry composition.
I am using the the API version mp-api==0.39.5
Here is an example from the code that I am using:
_entries = MPR.get_entries_in_chemsys(['Yb', 'Fe'], additional_criteria={'thermo_types' [ThermoType.GGA_GGAU]})
print(entries)
Output:
[mp-1245108-GGA ComputedStructureEntry - Fe100 (Fe) Energy (Uncorrected) = -819.0566 eV (-8.1906 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -819.0566 eV (-8.1906 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2021-02-06 02:38:34.219000 task_id = mp-1846771 material_id = mp-1245108 oxidation_states = {} run_type = GGA, mp-1194030-GGA ComputedStructureEntry - Fe28 (Fe) Energy (Uncorrected) = -232.2525 eV (-8.2947 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -232.2525 eV (-8.2947 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2021-02-04 20:07:29.994000 task_id = mp-1839679 material_id = mp-1194030 oxidation_states = {} run_type = GGA, mp-150-GGA ComputedStructureEntry - Fe1 (Fe) Energy (Uncorrected) = -8.3217 eV (-8.3217 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -8.3217 eV (-8.3217 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-11-10 19:50:25.172000 task_id = mp-1790517 material_id = mp-150 oxidation_states = {} run_type = GGA, mp-13-GGA ComputedStructureEntry - Fe1 (Fe) Energy (Uncorrected) = -8.4700 eV (-8.4700 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -8.4700 eV (-8.4700 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2022-06-09 07:16:42.046000 task_id = mp-2298433 material_id = mp-13 oxidation_states = {} run_type = GGA, mp-1271198-GGA ComputedStructureEntry - Fe4 (Fe) Energy (Uncorrected) = -33.6601 eV (-8.4150 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -33.6601 eV (-8.4150 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-02-17 05:31:33.195000 task_id = mp-1271198 material_id = mp-1271198 oxidation_states = {} run_type = GGA, mp-1271068-GGA ComputedStructureEntry - Fe4 (Fe) Energy (Uncorrected) = -33.8118 eV (-8.4530 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -33.8118 eV (-8.4530 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-11-12 05:10:24.957000 task_id = mp-1794171 material_id = mp-1271068 oxidation_states = {} run_type = GGA, mp-1271128-GGA ComputedStructureEntry - Fe2 (Fe) Energy (Uncorrected) = -16.7418 eV (-8.3709 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -16.7418 eV (-8.3709 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-02-17 05:33:20.228000 task_id = mp-1271230 material_id = mp-1271128 oxidation_states = {} run_type = GGA, mp-1096950-GGA ComputedStructureEntry - Fe1 (Fe) Energy (Uncorrected) = -7.9933 eV (-7.9933 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -7.9933 eV (-7.9933 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-11-11 23:12:27.721000 task_id = mp-1793302 material_id = mp-1096950 oxidation_states = {} run_type = GGA, mp-136-GGA ComputedStructureEntry - Fe2 (Fe) Energy (Uncorrected) = -16.7444 eV (-8.3722 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -16.7444 eV (-8.3722 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-11-11 21:14:54.635000 task_id = mp-1792512 material_id = mp-136 oxidation_states = {} run_type = GGA, mp-568345-GGA ComputedStructureEntry - Fe1 (Fe) Energy (Uncorrected) = -7.7086 eV (-7.7086 eV/atom) Correction = 0.0000 eV (0.0000 eV/atom) Energy (Final) = -7.7086 eV (-7.7086 eV/atom) Energy Adjustments: None Parameters: potcar_spec = [{'titel': 'PAW_PBE Fe_pv 06Sep2000', 'hash': '5963411539032ec3298fa675a32c5e64'}] is_hubbard = False hubbards = {} run_type = GGA Data: oxide_type = None aspherical = True last_updated = 2020-05-02 19:51:42.702000 task_id = mp-1382255 material_id = mp-568345 oxidation_states = {} run_type = GGA]