materialsproject / mapidoc Goto Github PK

Check off when done.

• band_structure
• band_structure_uniform
• created_at
• decomposes_to
• delta_volume
• dos
• efermi
• elasticity
• exp
• final_energy_per_atom
• formation_energy_per_atom
• initial_structure
• ionic_steps
• is_compatible
• is_ordered
• magnetic_type
• nelements
• nkpts
• original_task_id
• oxide_type
• pseudo_potential
• run_stats
• snl
• snl_final
• snlgroup_changed
• snlgroup_id
• snlgroup_id_final
• static
• total_magnetization
• updated_at

I am trying to draw the phase diagram for a structure but it gives me an error in the importing the PhaseDigram. However the PDPlotter is working and no error has been showed. and the werried thing is that is drawing the phase diagram with the error !
any Help !

I searched for "phonon" because I wanted to see if MAPI had a way for me to get the phonon information

I didn't find it, but the repo has a notebook about plotting phonon band structure that has nothing to do with materials API. There seem to be many pymatgen examples that don't involve MAPI at all that are in this repo. Not sure why? Pymatgen has its own page dedicated to pymatgen examples: https://matgenb.materialsvirtuallab.org

This repo appears like a reasonable place to post an API issue although it has nothing to do with the new MP API. I'm suggesting the README gets updated to point all issues and questions to new docs/matsci board and archive this repo so it people can't post here expecting a response.

Hello,
My question is if it is possible to query for a structure's specific ICSD number through pymatgen. I am aware that the "icds_id" property is no longer available, but is there any other way to get this?
For example:
-material id=mp-20305
-actual ICSD number is 24518
However, "icsd_ids" returns all of the following:
[610682 610687 610699 43974 43360 610683 610697 610694 190415 184924 185083 610689 44845 610686 610700 24518 610684 610698 181197 610685 165462 600849 610695 610701 41444]
Thank you very much for your help

In the official docs for materials API only 'material' resource is explained, I wanted to use the reaction calculator as well. I am finding it difficult to find general URL format for reaction calculator. What will be the 'identifier' and 'Parameters' for 'reaction' request type in the following URL
https://www.materialsproject.org/rest/v2/{request_type}[/{identifier}][/{parameters}]
Any help will be appreciated @dwinston @shyuep

Technically pymatgen and mapi are separate, but perhaps it would be useful to document some of the pymatgen built-ins here. See:

https://groups.google.com/forum/#!topic/pymatgen/d3q1q6TgDTY

Perhaps in a different folder than "materials" - e.g. pymatgen?

For example, see mp-30158 (Sr3Ga4O9), which appears to have an ICSD number of 51546 according to https://materialsproject.org/materials/mp-30158/. However, the result of a query using the API returns:
"{'icsd_id': None, 'material_id': 'mp-30158', 'pretty_formula': 'Sr3Ga4O9'}".

Another example is mp-1098 (Yb4As3) which shows ICSD IDs 153671 42685 611589 on the site but returns:
"{'icsd_id': None, 'material_id': 'mp-1098', 'pretty_formula': 'Yb4As3'}" when queried.

How to fetch property values for Absolute Energy,Bulk Moduli and Shear Moduli? What should be the property name to use to query from the database through REST?

Dear
I have a list of mp_id which is named as mp_list and is about 40k entries. The code can be formulated as:

for i, mp_id in enumerate(tqdm(mp_list)):
  With open MPRester(API_KEY) as m:
    crystal_info = m.get_doc(mp_id) 

It did work and took about few hours, last month. But when I retried yesterday, it no longer worked, and would take me a about 300+ hours. Besides, when the progress bar reached about 2k/40k, the request was denied. So, I think whether any error ocurred when I need to obtain a large batch of mp_id's data using the code? This problem has been bothering me for days. I would be appreciated if you can give me some advice about it.

I'm trying to get the data for some of the mvc-x records using the online https://api.materialsproject.org/docs page but I'm getting 404 not found. For example, for mvc-16102):

Note: I have no problem when I try to get other mp-x records (for example mp-37405, the one that is the "analogous" to mvc-16102 according to the linked forum thread).

Am I doing something wrong? Are these records access restricted?

Hey @jdagdelen it looks like you deleted e.g. the root README in your last commit. Please fix to still include whatever you wanted.

See https://matsci.org/t/can-i-get-the-decomposes-to-property-through-api/34526

Please add units to volume. It looks like Angstrom cubed.

right now it is in dev_scripts. These YAML files are very helpful when used in combination with the README descriptions. Indeed it would be nice if the READMEs were initialized using the YAML as example outputs.

@computron ?

Hello,

I'm trying to find in the documentation a way to query all entries that match experimentally-determined crystal structure. I'm interested in band gap and formation energy, and made a query like this:

with MPRester("api_key") as mpr:
    
    entries= mpr.query(criteria = {"band_gap" : {"$gt":0.5}}, properties = ["band_gap", "formation_energy_per_atom"])

Is it possible to add something in the above code to fulfil my request?

Many thanks

How can we document aliases in a graceful way within this repo? Current aliases accepted for materials queries:

energy = final_energy
energy_per_atom = final_energy_per_atom
formula = reduced_cell_formula
final_structure = structure
band_gap = band_gap.search_gap.band_gap
tags = exp.tags
crystal_system = spacegroup.crystal_system
material_id = task_id

I am trying to check whether the data for the material is based on GW calculation. I found that it is under input.parameters.MODEL_GW. But when I request "input.parameters", there seems to be no data for all material.
data = m.query(criteria={ "input.parameters":{"$exists":True}, }, properties=["pretty_formula","input.parameters"])
Output: []

I am wondering whether I made some mistake or there is really no data for "input.parameters".
Besides, is there any other way to know whether the material's data is based on GW calculation?
Thanks!

Topological classification from the Topological Materials Database is available on the MP website. However, it cannot be accessed through the API. Are there any plans to add this to the list of searchable properties?

Hi, I am wondering whether the experimental formation energy is public. For example, the Li2O has experimental formation energy on MP as -2.06 eV/atom. But I didn't find the corresponding property in the api.

Thanks in advance.

Hi!

Is there any information in the database whether a particular material has been experimentally realized or not?

Best wishes,
Jonas

Can we have a cell in which the INCAR tags of the calculations are specified by the user.

I have recently come to find out that the fireworks which are getting cancelled (fizzled) are due to automatic consideration of the tetrahedron method (ISMEAR=-5) in the MP calculations. In order to avoid this, is there a way to manually specify the calculations and parameters for a particular submission?

Thanks!

@dwinston

@dwinston , can you move some of the band gap sub-keys up higher in the root in a way that makes sense?