Author Topic: Crystal Structure InGaZnO4  (Read 143 times)

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Offline chitrapandy

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Crystal Structure InGaZnO4
« on: September 12, 2022, 09:42 »
Hi
I have downloaded the crystal structure of InGaZnO4( CIF file) from Springer Material. When I import into the builder following error occurred.

Traceback (most recent call last): File "/opt/QuantumATK/QuantumATK-S-2021.06/lib/python3.8/site-packages/AddOns/ConfigurationLoaders/ConfigurationLoaders.py", line 300, in load configurations = importCIFFile(filename) File "zipdir/NL/IO/CIFFile.py", line 841, in importCIFFile File "zipdir/NL/IO/CIFFile.py", line 816, in configurationsFromCIF File "zipdir/NL/IO/CIFFile.py", line 732, in bulkConfigurationFromBlock File "zipdir/NL/IO/CIFFile.py", line 600, in bravaisLatticeFromBlock File "zipdir/NL/IO/CifHandler/CifHandler.py", line 375, in __getitem__ File "zipdir/NL/IO/CifHandler/CifHandler.py", line 457, in GetCifItemKeyError: 'Item _cell_length_a not in Cif block'

Currently, I am using the S-2021.06 version. Please clarify the above error.

Thank you.

Offline NW

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Re: Crystal Structure InGaZnO4
« Reply #1 on: September 12, 2022, 22:55 »
Hi,

You can use the Databases option to find the structure from Material Project or COD.

Offline chitrapandy

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Re: Crystal Structure InGaZnO4
« Reply #2 on: September 13, 2022, 02:35 »
I found the material structure when I import it into ATK builder I am getting errors.

Online Anders Blom

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Re: Crystal Structure InGaZnO4
« Reply #3 on: September 14, 2022, 00:18 »
Pls attach the file you are trying to import. Seems it's missing some info but maybe it's due to some formatting issue in the CIF file

Offline chitrapandy

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Re: Crystal Structure InGaZnO4
« Reply #4 on: September 14, 2022, 07:30 »
Please find the attached cif file for the InGaZnO4 crystal structure.

Online Anders Blom

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Re: Crystal Structure InGaZnO4
« Reply #5 on: September 14, 2022, 18:37 »
This is not a CIF file... And whatever file format it is supposed to be, it does not have any real information about the system - no unitcell, no element information, and apparently not even positions of atoms.
« Last Edit: September 14, 2022, 18:41 by Anders Blom »

Offline chitrapandy

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Re: Crystal Structure InGaZnO4
« Reply #6 on: September 15, 2022, 09:08 »
Thank you for your response.
I am unable to attach the *.cif file.

I have downloaded the InGaZnO4 crystal structure from the below link.

https://materials.springer.com/isp/crystallographic/docs/sd_1402632

and try to open in the builder and an error occurred.

Thank you


Online Anders Blom

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Re: Crystal Structure InGaZnO4
« Reply #7 on: September 16, 2022, 07:15 »
Thanks for letting us know. This file has several problems, and in some respects we should work on improving our parser to provide better error messages.

Fundamentally this structure is not directly usable for simulations because it contains partial occupancies, as seen from the lines
M1 '0.500Ga + 0.500Zn' .6c .3m 0 0 0.2141 1 ? '?'

You can work around that by importing the structure as Ga2InO4, then make a supercell and replace random Ga atoms by Zn (50% concentration).

But even with that, the file doesn't import, seemingly due to some minor mistake in the file or our parser.

I fixed it by removing everything unnecessary in the file, and making the change as mentioned to just import it as Ga2InO4. The file which works to import is attached.

Offline chitrapandy

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Re: Crystal Structure InGaZnO4
« Reply #8 on: Yesterday at 09:04 »
Thank you for your time and the file.
Meantime I got the  InGaZnO4 Crystal structure from materialsproject which is working without any errors.
I would like to generate a amorphous structure. will the amorphous pre-builder is good choice or MD simualtion?
Can you give your suggestion?
Thank you